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-b09a1647/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-b09a1647/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-b09a1647/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-b09a1647/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-b09a1647/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-b09a1647/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-b09a1647/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-b09a1647/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-b09a1647/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-b09a1647/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-b09a1647/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-b09a1647/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-b09a1647/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-b09a1647/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-b09a1647/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-b09a1647/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 12 nucleotides
chain B contains 12 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 8
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.092857
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.157143
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.285714
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -88.643385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.643385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.474920 (E_RNA)
where:
Base-Base interactions energy: -57.549
where: short stacking energy: -27.022
Base-Backbone interact. energy: -0.222
local terms energy: -53.333143
where:
bonds (distance) C4'-P energy: -10.455
bonds (distance) P-C4' energy: -15.990
flat angles C4'-P-C4' energy: -12.198
flat angles P-C4'-P energy: -8.676
tors. eta vs tors. theta energy: -6.014
Dist. restrs. and SS energy: 20.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: -87.464413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.464413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.629622 (E_RNA)
where:
Base-Base interactions energy: -55.998
where: short stacking energy: -39.023
Base-Backbone interact. energy: -0.695
local terms energy: -74.971730
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -19.935
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -13.774
tors. eta vs tors. theta energy: -7.966
Dist. restrs. and SS energy: 44.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -79.649713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.649713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.477284 (E_RNA)
where:
Base-Base interactions energy: -56.406
where: short stacking energy: -29.251
Base-Backbone interact. energy: 0.196
local terms energy: -53.517652
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -13.888
flat angles C4'-P-C4' energy: -10.761
flat angles P-C4'-P energy: -6.727
tors. eta vs tors. theta energy: -4.756
Dist. restrs. and SS energy: 29.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: -99.811469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.811469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.139327 (E_RNA)
where:
Base-Base interactions energy: -60.869
where: short stacking energy: -25.823
Base-Backbone interact. energy: -1.005
local terms energy: -63.596912
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -15.494
flat angles P-C4'-P energy: -5.297
tors. eta vs tors. theta energy: -6.150
Dist. restrs. and SS energy: 25.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: -92.593341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.593341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.191898 (E_RNA)
where:
Base-Base interactions energy: -52.656
where: short stacking energy: -29.833
Base-Backbone interact. energy: -0.266
local terms energy: -58.518393
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -18.209
flat angles C4'-P-C4' energy: -7.010
flat angles P-C4'-P energy: -11.418
tors. eta vs tors. theta energy: -7.677
Dist. restrs. and SS energy: 16.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.221429
Total energy: -111.062643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.062643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.037249 (E_RNA)
where:
Base-Base interactions energy: -57.160
where: short stacking energy: -27.739
Base-Backbone interact. energy: -0.167
local terms energy: -61.987710
where:
bonds (distance) C4'-P energy: -11.247
bonds (distance) P-C4' energy: -20.606
flat angles C4'-P-C4' energy: -10.434
flat angles P-C4'-P energy: -13.941
tors. eta vs tors. theta energy: -5.760
Dist. restrs. and SS energy: 7.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: -51.502946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -51.502946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.848661 (E_RNA)
where:
Base-Base interactions energy: -34.682
where: short stacking energy: -33.506
Base-Backbone interact. energy: -0.032
local terms energy: -58.221630
where:
bonds (distance) C4'-P energy: -15.302
bonds (distance) P-C4' energy: -16.183
flat angles C4'-P-C4' energy: -17.601
flat angles P-C4'-P energy: -6.335
tors. eta vs tors. theta energy: -2.800
Dist. restrs. and SS energy: 41.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -51.982757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -51.982757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.492599 (E_RNA)
where:
Base-Base interactions energy: -41.464
where: short stacking energy: -23.048
Base-Backbone interact. energy: 1.120
local terms energy: -45.848986
where:
bonds (distance) C4'-P energy: -14.414
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -10.441
flat angles P-C4'-P energy: -5.279
tors. eta vs tors. theta energy: -1.099
Dist. restrs. and SS energy: 32.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -125.145633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.715700 (E_RNA)
where:
Base-Base interactions energy: -81.264
where: short stacking energy: -26.382
Base-Backbone interact. energy: -0.056
local terms energy: -59.382889
where:
bonds (distance) C4'-P energy: -15.942
bonds (distance) P-C4' energy: -16.582
flat angles C4'-P-C4' energy: -11.642
flat angles P-C4'-P energy: -10.734
tors. eta vs tors. theta energy: -4.483
Dist. restrs. and SS energy: 8.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.987 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -82.278742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.278742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.385429 (E_RNA)
where:
Base-Base interactions energy: -51.597
where: short stacking energy: -30.593
Base-Backbone interact. energy: -0.355
local terms energy: -52.433543
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -17.999
flat angles C4'-P-C4' energy: -10.393
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: 1.559
Dist. restrs. and SS energy: 22.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -104.465247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.465247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.762899 (E_RNA)
where:
Base-Base interactions energy: -61.494
where: short stacking energy: -39.095
Base-Backbone interact. energy: -0.515
local terms energy: -64.753519
where:
bonds (distance) C4'-P energy: -14.727
bonds (distance) P-C4' energy: -20.979
flat angles C4'-P-C4' energy: -13.198
flat angles P-C4'-P energy: -11.392
tors. eta vs tors. theta energy: -4.458
Dist. restrs. and SS energy: 22.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -121.402550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.402550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.411958 (E_RNA)
where:
Base-Base interactions energy: -82.756
where: short stacking energy: -26.671
Base-Backbone interact. energy: -0.065
local terms energy: -56.448826
where:
bonds (distance) C4'-P energy: -10.716
bonds (distance) P-C4' energy: -17.617
flat angles C4'-P-C4' energy: -15.944
flat angles P-C4'-P energy: -12.029
tors. eta vs tors. theta energy: -0.143
Dist. restrs. and SS energy: 14.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.858 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -96.617825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.617825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.818826 (E_RNA)
where:
Base-Base interactions energy: -55.809
where: short stacking energy: -20.855
Base-Backbone interact. energy: -1.006
local terms energy: -51.118688
where:
bonds (distance) C4'-P energy: -11.135
bonds (distance) P-C4' energy: -14.284
flat angles C4'-P-C4' energy: -11.601
flat angles P-C4'-P energy: -6.506
tors. eta vs tors. theta energy: -7.593
Dist. restrs. and SS energy: 8.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.114 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -108.592438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.592438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.931422 (E_RNA)
where:
Base-Base interactions energy: -65.545
where: short stacking energy: -25.417
Base-Backbone interact. energy: -0.030
local terms energy: -50.356792
where:
bonds (distance) C4'-P energy: -12.128
bonds (distance) P-C4' energy: -17.279
flat angles C4'-P-C4' energy: -12.269
flat angles P-C4'-P energy: -3.756
tors. eta vs tors. theta energy: -4.926
Dist. restrs. and SS energy: 7.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -104.515837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.515837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.175807 (E_RNA)
where:
Base-Base interactions energy: -56.726
where: short stacking energy: -21.200
Base-Backbone interact. energy: -0.943
local terms energy: -53.506394
where:
bonds (distance) C4'-P energy: -11.858
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -16.550
flat angles P-C4'-P energy: -2.543
tors. eta vs tors. theta energy: -4.526
Dist. restrs. and SS energy: 6.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -62.146680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -62.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.445559 (E_RNA)
where:
Base-Base interactions energy: -41.292
where: short stacking energy: -20.953
Base-Backbone interact. energy: 1.463
local terms energy: -45.432598
where:
bonds (distance) C4'-P energy: -14.642
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -8.033
flat angles P-C4'-P energy: -6.193
tors. eta vs tors. theta energy: -0.155
Dist. restrs. and SS energy: 19.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.816 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -164.103321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.103321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.768404 (E_RNA)
where:
Base-Base interactions energy: -111.604
where: short stacking energy: -48.992
Base-Backbone interact. energy: -0.192
local terms energy: -69.686722
where:
bonds (distance) C4'-P energy: -11.876
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -15.234
flat angles P-C4'-P energy: -12.100
tors. eta vs tors. theta energy: -11.364
Dist. restrs. and SS energy: 7.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 9.714 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.964286
Total energy: -133.779265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.779265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.704028 (E_RNA)
where:
Base-Base interactions energy: -82.744
where: short stacking energy: -39.448
Base-Backbone interact. energy: 0.128
local terms energy: -65.423589
where:
bonds (distance) C4'-P energy: -12.115
bonds (distance) P-C4' energy: -21.544
flat angles C4'-P-C4' energy: -11.567
flat angles P-C4'-P energy: -8.955
tors. eta vs tors. theta energy: -11.242
Dist. restrs. and SS energy: 13.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -133.503254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.503254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.289369 (E_RNA)
where:
Base-Base interactions energy: -79.863
where: short stacking energy: -19.374
Base-Backbone interact. energy: -0.170
local terms energy: -66.397262
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -19.081
flat angles C4'-P-C4' energy: -15.782
flat angles P-C4'-P energy: -10.634
tors. eta vs tors. theta energy: -4.053
Dist. restrs. and SS energy: 10.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -93.141759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.628920 (E_RNA)
where:
Base-Base interactions energy: -39.211
where: short stacking energy: -31.805
Base-Backbone interact. energy: -0.269
local terms energy: -67.617643
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -21.188
flat angles C4'-P-C4' energy: -18.493
flat angles P-C4'-P energy: -9.511
tors. eta vs tors. theta energy: -1.392
Dist. restrs. and SS energy: 13.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -102.923695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.923695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.607946 (E_RNA)
where:
Base-Base interactions energy: -59.597
where: short stacking energy: -17.537
Base-Backbone interact. energy: -0.342
local terms energy: -49.668699
where:
bonds (distance) C4'-P energy: -15.631
bonds (distance) P-C4' energy: -18.347
flat angles C4'-P-C4' energy: -8.687
flat angles P-C4'-P energy: -8.131
tors. eta vs tors. theta energy: 1.128
Dist. restrs. and SS energy: 6.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 4
Temperature: 1.221429
Total energy: -80.392468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.392468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.632969 (E_RNA)
where:
Base-Base interactions energy: -56.013
where: short stacking energy: -23.319
Base-Backbone interact. energy: -0.835
local terms energy: -37.385895
where:
bonds (distance) C4'-P energy: -12.473
bonds (distance) P-C4' energy: -14.763
flat angles C4'-P-C4' energy: -11.974
flat angles P-C4'-P energy: -2.187
tors. eta vs tors. theta energy: 4.010
Dist. restrs. and SS energy: 13.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 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: 4
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -141.886847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.886847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.082719 (E_RNA)
where:
Base-Base interactions energy: -88.447
where: short stacking energy: -30.114
Base-Backbone interact. energy: -1.082
local terms energy: -58.682676
where:
bonds (distance) C4'-P energy: -16.538
bonds (distance) P-C4' energy: -17.405
flat angles C4'-P-C4' energy: -16.125
flat angles P-C4'-P energy: -5.657
tors. eta vs tors. theta energy: -2.957
Dist. restrs. and SS energy: 5.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -144.337024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.654083 (E_RNA)
where:
Base-Base interactions energy: -103.139
where: short stacking energy: -36.727
Base-Backbone interact. energy: -0.362
local terms energy: -52.252813
where:
bonds (distance) C4'-P energy: -8.973
bonds (distance) P-C4' energy: -16.067
flat angles C4'-P-C4' energy: -16.879
flat angles P-C4'-P energy: -6.753
tors. eta vs tors. theta energy: -3.581
Dist. restrs. and SS energy: 8.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.099 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -117.767736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.767736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.488916 (E_RNA)
where:
Base-Base interactions energy: -70.952
where: short stacking energy: -30.133
Base-Backbone interact. energy: -0.740
local terms energy: -60.796500
where:
bonds (distance) C4'-P energy: -14.765
bonds (distance) P-C4' energy: -17.699
flat angles C4'-P-C4' energy: -12.963
flat angles P-C4'-P energy: -8.666
tors. eta vs tors. theta energy: -6.704
Dist. restrs. and SS energy: 14.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.157143
Total energy: -80.804675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.804675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.090077 (E_RNA)
where:
Base-Base interactions energy: -49.532
where: short stacking energy: -20.598
Base-Backbone interact. energy: -0.261
local terms energy: -45.818905
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -15.234
flat angles C4'-P-C4' energy: -11.184
flat angles P-C4'-P energy: -5.890
tors. eta vs tors. theta energy: 2.723
Dist. restrs. and SS energy: 12.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 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: 4
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -155.960063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.960063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.050305 (E_RNA)
where:
Base-Base interactions energy: -97.287
where: short stacking energy: -42.470
Base-Backbone interact. energy: -0.255
local terms energy: -61.873123
where:
bonds (distance) C4'-P energy: -14.827
bonds (distance) P-C4' energy: -20.887
flat angles C4'-P-C4' energy: -16.034
flat angles P-C4'-P energy: -4.067
tors. eta vs tors. theta energy: -6.059
Dist. restrs. and SS energy: 3.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -165.534579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.534579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.066996 (E_RNA)
where:
Base-Base interactions energy: -98.393
where: short stacking energy: -40.954
Base-Backbone interact. energy: -0.390
local terms energy: -79.284459
where:
bonds (distance) C4'-P energy: -18.533
bonds (distance) P-C4' energy: -20.895
flat angles C4'-P-C4' energy: -17.075
flat angles P-C4'-P energy: -14.202
tors. eta vs tors. theta energy: -8.579
Dist. restrs. and SS energy: 12.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -144.672415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.672415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.923518 (E_RNA)
where:
Base-Base interactions energy: -91.057
where: short stacking energy: -33.212
Base-Backbone interact. energy: -0.143
local terms energy: -62.661251
where:
bonds (distance) C4'-P energy: -10.343
bonds (distance) P-C4' energy: -12.856
flat angles C4'-P-C4' energy: -13.350
flat angles P-C4'-P energy: -13.483
tors. eta vs tors. theta energy: -12.629
Dist. restrs. and SS energy: 6.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 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: 6
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -99.705649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.705649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.026414 (E_RNA)
where:
Base-Base interactions energy: -61.653
where: short stacking energy: -24.043
Base-Backbone interact. energy: -0.433
local terms energy: -52.864853
where:
bonds (distance) C4'-P energy: -11.495
bonds (distance) P-C4' energy: -15.512
flat angles C4'-P-C4' energy: -10.765
flat angles P-C4'-P energy: -13.622
tors. eta vs tors. theta energy: -1.471
Dist. restrs. and SS energy: 14.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -102.916366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.916366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.409145 (E_RNA)
where:
Base-Base interactions energy: -58.329
where: short stacking energy: -18.552
Base-Backbone interact. energy: -0.264
local terms energy: -53.815958
where:
bonds (distance) C4'-P energy: -14.818
bonds (distance) P-C4' energy: -15.437
flat angles C4'-P-C4' energy: -10.385
flat angles P-C4'-P energy: -9.228
tors. eta vs tors. theta energy: -3.948
Dist. restrs. and SS energy: 9.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -194.187133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.187133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.551320 (E_RNA)
where:
Base-Base interactions energy: -122.624
where: short stacking energy: -56.051
Base-Backbone interact. energy: -0.128
local terms energy: -75.096050
where:
bonds (distance) C4'-P energy: -14.942
bonds (distance) P-C4' energy: -17.610
flat angles C4'-P-C4' energy: -15.151
flat angles P-C4'-P energy: -11.483
tors. eta vs tors. theta energy: -15.910
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -162.792084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.792084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.035474 (E_RNA)
where:
Base-Base interactions energy: -96.301
where: short stacking energy: -47.431
Base-Backbone interact. energy: -0.272
local terms energy: -73.815125
where:
bonds (distance) C4'-P energy: -15.159
bonds (distance) P-C4' energy: -18.481
flat angles C4'-P-C4' energy: -15.584
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -10.694
Dist. restrs. and SS energy: 6.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -153.553433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.553433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.272246 (E_RNA)
where:
Base-Base interactions energy: -106.432
where: short stacking energy: -30.562
Base-Backbone interact. energy: -0.091
local terms energy: -50.013228
where:
bonds (distance) C4'-P energy: -12.679
bonds (distance) P-C4' energy: -15.526
flat angles C4'-P-C4' energy: -8.279
flat angles P-C4'-P energy: -9.582
tors. eta vs tors. theta energy: -3.947
Dist. restrs. and SS energy: 2.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 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: -149.586020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.586020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.548040 (E_RNA)
where:
Base-Base interactions energy: -96.536
where: short stacking energy: -39.383
Base-Backbone interact. energy: -0.060
local terms energy: -61.648497
where:
bonds (distance) C4'-P energy: -13.797
bonds (distance) P-C4' energy: -15.227
flat angles C4'-P-C4' energy: -11.384
flat angles P-C4'-P energy: -7.648
tors. eta vs tors. theta energy: -13.593
Dist. restrs. and SS energy: 6.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 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: 6
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -119.216242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.216242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.327753 (E_RNA)
where:
Base-Base interactions energy: -72.000
where: short stacking energy: -26.974
Base-Backbone interact. energy: -0.204
local terms energy: -56.940731
where:
bonds (distance) C4'-P energy: -12.106
bonds (distance) P-C4' energy: -18.844
flat angles C4'-P-C4' energy: -15.773
flat angles P-C4'-P energy: -10.394
tors. eta vs tors. theta energy: 0.177
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.817 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -105.008525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.008525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.564168 (E_RNA)
where:
Base-Base interactions energy: -79.150
where: short stacking energy: -21.457
Base-Backbone interact. energy: -0.082
local terms energy: -36.017868
where:
bonds (distance) C4'-P energy: -11.432
bonds (distance) P-C4' energy: -9.439
flat angles C4'-P-C4' energy: -7.592
flat angles P-C4'-P energy: -9.984
tors. eta vs tors. theta energy: 2.430
Dist. restrs. and SS energy: 9.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -203.201434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.201434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.629719 (E_RNA)
where:
Base-Base interactions energy: -138.860
where: short stacking energy: -60.783
Base-Backbone interact. energy: 1.340
local terms energy: -68.892416
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -17.854
flat angles C4'-P-C4' energy: -14.979
flat angles P-C4'-P energy: -9.384
tors. eta vs tors. theta energy: -10.784
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -172.242807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.242807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.938847 (E_RNA)
where:
Base-Base interactions energy: -111.189
where: short stacking energy: -43.664
Base-Backbone interact. energy: -1.368
local terms energy: -65.610384
where:
bonds (distance) C4'-P energy: -19.282
bonds (distance) P-C4' energy: -18.948
flat angles C4'-P-C4' energy: -8.309
flat angles P-C4'-P energy: -7.359
tors. eta vs tors. theta energy: -11.712
Dist. restrs. and SS energy: 5.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 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: 4
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -155.590164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.590164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.911157 (E_RNA)
where:
Base-Base interactions energy: -108.538
where: short stacking energy: -40.848
Base-Backbone interact. energy: -0.120
local terms energy: -50.253242
where:
bonds (distance) C4'-P energy: -11.495
bonds (distance) P-C4' energy: -12.914
flat angles C4'-P-C4' energy: -9.573
flat angles P-C4'-P energy: -9.385
tors. eta vs tors. theta energy: -6.886
Dist. restrs. and SS energy: 3.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -151.003472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.003472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.596614 (E_RNA)
where:
Base-Base interactions energy: -100.083
where: short stacking energy: -38.998
Base-Backbone interact. energy: -0.093
local terms energy: -55.722301
where:
bonds (distance) C4'-P energy: -6.555
bonds (distance) P-C4' energy: -15.888
flat angles C4'-P-C4' energy: -13.669
flat angles P-C4'-P energy: -11.234
tors. eta vs tors. theta energy: -8.376
Dist. restrs. and SS energy: 3.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 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: -102.472284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.472284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.699289 (E_RNA)
where:
Base-Base interactions energy: -66.426
where: short stacking energy: -23.755
Base-Backbone interact. energy: -0.369
local terms energy: -42.904303
where:
bonds (distance) C4'-P energy: -11.001
bonds (distance) P-C4' energy: -9.115
flat angles C4'-P-C4' energy: -17.144
flat angles P-C4'-P energy: -4.844
tors. eta vs tors. theta energy: -0.800
Dist. restrs. and SS energy: 7.227 (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: 7
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -105.106666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.106666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.401479 (E_RNA)
where:
Base-Base interactions energy: -68.083
where: short stacking energy: -24.003
Base-Backbone interact. energy: 0.625
local terms energy: -45.281229
where:
bonds (distance) C4'-P energy: -13.222
bonds (distance) P-C4' energy: -15.513
flat angles C4'-P-C4' energy: -11.620
flat angles P-C4'-P energy: -9.697
tors. eta vs tors. theta energy: 4.771
Dist. restrs. and SS energy: 6.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.338 (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: 3
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -159.467952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.467952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.695266 (E_RNA)
where:
Base-Base interactions energy: -98.657
where: short stacking energy: -37.901
Base-Backbone interact. energy: -1.838
local terms energy: -66.984031
where:
bonds (distance) C4'-P energy: -20.437
bonds (distance) P-C4' energy: -13.500
flat angles C4'-P-C4' energy: -19.686
flat angles P-C4'-P energy: -6.191
tors. eta vs tors. theta energy: -7.170
Dist. restrs. and SS energy: 7.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -169.553608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.553608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.971593 (E_RNA)
where:
Base-Base interactions energy: -108.309
where: short stacking energy: -28.715
Base-Backbone interact. energy: 2.228
local terms energy: -70.272994
where:
bonds (distance) C4'-P energy: -19.169
bonds (distance) P-C4' energy: -17.453
flat angles C4'-P-C4' energy: -12.120
flat angles P-C4'-P energy: -12.635
tors. eta vs tors. theta energy: -8.896
Dist. restrs. and SS energy: 5.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -164.099389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.099389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.927644 (E_RNA)
where:
Base-Base interactions energy: -104.603
where: short stacking energy: -39.930
Base-Backbone interact. energy: -0.118
local terms energy: -65.206592
where:
bonds (distance) C4'-P energy: -14.700
bonds (distance) P-C4' energy: -16.616
flat angles C4'-P-C4' energy: -17.921
flat angles P-C4'-P energy: -8.252
tors. eta vs tors. theta energy: -7.718
Dist. restrs. and SS energy: 5.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -118.367651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.367651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.159711 (E_RNA)
where:
Base-Base interactions energy: -71.353
where: short stacking energy: -27.107
Base-Backbone interact. energy: -0.351
local terms energy: -57.175591
where:
bonds (distance) C4'-P energy: -15.524
bonds (distance) P-C4' energy: -20.159
flat angles C4'-P-C4' energy: -9.966
flat angles P-C4'-P energy: -4.120
tors. eta vs tors. theta energy: -7.407
Dist. restrs. and SS energy: 9.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -90.276411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.276411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.529141 (E_RNA)
where:
Base-Base interactions energy: -60.733
where: short stacking energy: -23.541
Base-Backbone interact. energy: -0.764
local terms energy: -37.393704
where:
bonds (distance) C4'-P energy: -16.794
bonds (distance) P-C4' energy: -16.158
flat angles C4'-P-C4' energy: -3.644
flat angles P-C4'-P energy: -4.098
tors. eta vs tors. theta energy: 3.300
Dist. restrs. and SS energy: 7.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -87.178779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.178779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.326885 (E_RNA)
where:
Base-Base interactions energy: -50.087
where: short stacking energy: -11.665
Base-Backbone interact. energy: -1.031
local terms energy: -55.209467
where:
bonds (distance) C4'-P energy: -13.412
bonds (distance) P-C4' energy: -18.890
flat angles C4'-P-C4' energy: -14.545
flat angles P-C4'-P energy: -9.659
tors. eta vs tors. theta energy: 1.297
Dist. restrs. and SS energy: 19.148 (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: 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: 5
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -183.413344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.413344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.521412 (E_RNA)
where:
Base-Base interactions energy: -120.695
where: short stacking energy: -48.492
Base-Backbone interact. energy: -0.464
local terms energy: -66.362290
where:
bonds (distance) C4'-P energy: -16.285
bonds (distance) P-C4' energy: -15.820
flat angles C4'-P-C4' energy: -15.364
flat angles P-C4'-P energy: -10.329
tors. eta vs tors. theta energy: -8.565
Dist. restrs. and SS energy: 4.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -144.089127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.089127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.620337 (E_RNA)
where:
Base-Base interactions energy: -103.215
where: short stacking energy: -41.296
Base-Backbone interact. energy: -0.321
local terms energy: -47.863060
where:
bonds (distance) C4'-P energy: -11.529
bonds (distance) P-C4' energy: -13.219
flat angles C4'-P-C4' energy: -12.040
flat angles P-C4'-P energy: -3.358
tors. eta vs tors. theta energy: -7.718
Dist. restrs. and SS energy: 6.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -169.417024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.417024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.430025 (E_RNA)
where:
Base-Base interactions energy: -109.391
where: short stacking energy: -49.378
Base-Backbone interact. energy: -0.080
local terms energy: -63.292217
where:
bonds (distance) C4'-P energy: -10.629
bonds (distance) P-C4' energy: -17.693
flat angles C4'-P-C4' energy: -13.939
flat angles P-C4'-P energy: -10.182
tors. eta vs tors. theta energy: -10.849
Dist. restrs. and SS energy: 3.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -96.991448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.991448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.773498 (E_RNA)
where:
Base-Base interactions energy: -61.614
where: short stacking energy: -15.480
Base-Backbone interact. energy: -1.511
local terms energy: -49.711225
where:
bonds (distance) C4'-P energy: -16.843
bonds (distance) P-C4' energy: -14.670
flat angles C4'-P-C4' energy: -15.242
flat angles P-C4'-P energy: -8.846
tors. eta vs tors. theta energy: 5.891
Dist. restrs. and SS energy: 15.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -135.203457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.203457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.324940 (E_RNA)
where:
Base-Base interactions energy: -86.576
where: short stacking energy: -27.548
Base-Backbone interact. energy: -0.215
local terms energy: -54.533513
where:
bonds (distance) C4'-P energy: -13.838
bonds (distance) P-C4' energy: -15.697
flat angles C4'-P-C4' energy: -16.619
flat angles P-C4'-P energy: -4.484
tors. eta vs tors. theta energy: -3.896
Dist. restrs. and SS energy: 6.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -91.908760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.908760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.699118 (E_RNA)
where:
Base-Base interactions energy: -51.187
where: short stacking energy: -15.493
Base-Backbone interact. energy: 0.229
local terms energy: -49.741308
where:
bonds (distance) C4'-P energy: -18.057
bonds (distance) P-C4' energy: -17.682
flat angles C4'-P-C4' energy: -8.707
flat angles P-C4'-P energy: -8.276
tors. eta vs tors. theta energy: 2.980
Dist. restrs. and SS energy: 8.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 5
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -200.693835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.693835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.245682 (E_RNA)
where:
Base-Base interactions energy: -130.907
where: short stacking energy: -46.865
Base-Backbone interact. energy: -0.312
local terms energy: -72.026689
where:
bonds (distance) C4'-P energy: -14.562
bonds (distance) P-C4' energy: -17.882
flat angles C4'-P-C4' energy: -16.448
flat angles P-C4'-P energy: -9.187
tors. eta vs tors. theta energy: -13.947
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -195.522824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.522824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.533776 (E_RNA)
where:
Base-Base interactions energy: -129.340
where: short stacking energy: -50.474
Base-Backbone interact. energy: -0.077
local terms energy: -67.832856
where:
bonds (distance) C4'-P energy: -12.480
bonds (distance) P-C4' energy: -17.988
flat angles C4'-P-C4' energy: -15.939
flat angles P-C4'-P energy: -9.455
tors. eta vs tors. theta energy: -11.971
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -148.024667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.024667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.943568 (E_RNA)
where:
Base-Base interactions energy: -92.981
where: short stacking energy: -38.036
Base-Backbone interact. energy: -0.190
local terms energy: -59.268540
where:
bonds (distance) C4'-P energy: -17.631
bonds (distance) P-C4' energy: -15.079
flat angles C4'-P-C4' energy: -12.636
flat angles P-C4'-P energy: -9.563
tors. eta vs tors. theta energy: -4.359
Dist. restrs. and SS energy: 3.919 (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: 3
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -143.643552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.643552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.703070 (E_RNA)
where:
Base-Base interactions energy: -98.576
where: short stacking energy: -25.365
Base-Backbone interact. energy: -0.802
local terms energy: -51.837901
where:
bonds (distance) C4'-P energy: -13.254
bonds (distance) P-C4' energy: -14.940
flat angles C4'-P-C4' energy: -4.311
flat angles P-C4'-P energy: -8.259
tors. eta vs tors. theta energy: -11.074
Dist. restrs. and SS energy: 6.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -150.816222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.816222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.730081 (E_RNA)
where:
Base-Base interactions energy: -101.687
where: short stacking energy: -31.671
Base-Backbone interact. energy: -0.369
local terms energy: -52.673871
where:
bonds (distance) C4'-P energy: -14.459
bonds (distance) P-C4' energy: -14.318
flat angles C4'-P-C4' energy: -14.976
flat angles P-C4'-P energy: -1.990
tors. eta vs tors. theta energy: -6.930
Dist. restrs. and SS energy: 3.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -108.830500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.830500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.083253 (E_RNA)
where:
Base-Base interactions energy: -74.228
where: short stacking energy: -15.331
Base-Backbone interact. energy: -1.270
local terms energy: -40.584680
where:
bonds (distance) C4'-P energy: -2.704
bonds (distance) P-C4' energy: -16.763
flat angles C4'-P-C4' energy: -9.648
flat angles P-C4'-P energy: -9.575
tors. eta vs tors. theta energy: -1.894
Dist. restrs. and SS energy: 7.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -67.400371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.400371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.219513 (E_RNA)
where:
Base-Base interactions energy: -35.409
where: short stacking energy: -15.062
Base-Backbone interact. energy: 2.204
local terms energy: -47.014375
where:
bonds (distance) C4'-P energy: -13.352
bonds (distance) P-C4' energy: -19.514
flat angles C4'-P-C4' energy: -13.030
flat angles P-C4'-P energy: -4.892
tors. eta vs tors. theta energy: 3.773
Dist. restrs. and SS energy: 12.819 (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: 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: 5
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -197.251655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.251655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.366356 (E_RNA)
where:
Base-Base interactions energy: -128.245
where: short stacking energy: -46.547
Base-Backbone interact. energy: -0.081
local terms energy: -71.040291
where:
bonds (distance) C4'-P energy: -17.140
bonds (distance) P-C4' energy: -18.756
flat angles C4'-P-C4' energy: -12.627
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -10.841
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -156.765206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.765206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.603931 (E_RNA)
where:
Base-Base interactions energy: -96.136
where: short stacking energy: -41.467
Base-Backbone interact. energy: 0.123
local terms energy: -65.301612
where:
bonds (distance) C4'-P energy: -15.754
bonds (distance) P-C4' energy: -19.930
flat angles C4'-P-C4' energy: -8.904
flat angles P-C4'-P energy: -12.225
tors. eta vs tors. theta energy: -8.489
Dist. restrs. and SS energy: 3.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -186.542610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.542610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.967596 (E_RNA)
where:
Base-Base interactions energy: -125.870
where: short stacking energy: -49.447
Base-Backbone interact. energy: -0.530
local terms energy: -63.379054
where:
bonds (distance) C4'-P energy: -12.265
bonds (distance) P-C4' energy: -16.691
flat angles C4'-P-C4' energy: -12.884
flat angles P-C4'-P energy: -8.387
tors. eta vs tors. theta energy: -13.152
Dist. restrs. and SS energy: 2.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -180.162871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.162871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.570711 (E_RNA)
where:
Base-Base interactions energy: -120.729
where: short stacking energy: -46.940
Base-Backbone interact. energy: -0.171
local terms energy: -62.455433
where:
bonds (distance) C4'-P energy: -9.274
bonds (distance) P-C4' energy: -15.136
flat angles C4'-P-C4' energy: -15.771
flat angles P-C4'-P energy: -9.962
tors. eta vs tors. theta energy: -12.312
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -157.668895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.668895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.290843 (E_RNA)
where:
Base-Base interactions energy: -112.399
where: short stacking energy: -50.530
Base-Backbone interact. energy: -0.857
local terms energy: -50.707898
where:
bonds (distance) C4'-P energy: -10.282
bonds (distance) P-C4' energy: -18.442
flat angles C4'-P-C4' energy: -7.047
flat angles P-C4'-P energy: -1.063
tors. eta vs tors. theta energy: -13.873
Dist. restrs. and SS energy: 4.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -80.747703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.747703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.583418 (E_RNA)
where:
Base-Base interactions energy: -39.435
where: short stacking energy: -23.027
Base-Backbone interact. energy: -0.839
local terms energy: -51.308742
where:
bonds (distance) C4'-P energy: -16.684
bonds (distance) P-C4' energy: -15.017
flat angles C4'-P-C4' energy: -6.359
flat angles P-C4'-P energy: -9.321
tors. eta vs tors. theta energy: -3.929
Dist. restrs. and SS energy: 10.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -86.363281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.363281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.052859 (E_RNA)
where:
Base-Base interactions energy: -54.306
where: short stacking energy: -23.975
Base-Backbone interact. energy: 1.668
local terms energy: -45.414577
where:
bonds (distance) C4'-P energy: -15.655
bonds (distance) P-C4' energy: -12.027
flat angles C4'-P-C4' energy: -8.859
flat angles P-C4'-P energy: -9.074
tors. eta vs tors. theta energy: 0.200
Dist. restrs. and SS energy: 11.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 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: 5
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -202.492043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.492043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.688685 (E_RNA)
where:
Base-Base interactions energy: -137.519
where: short stacking energy: -51.162
Base-Backbone interact. energy: -0.100
local terms energy: -67.069213
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -15.310
flat angles C4'-P-C4' energy: -9.260
flat angles P-C4'-P energy: -9.349
tors. eta vs tors. theta energy: -14.289
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -174.415377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.415377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.189382 (E_RNA)
where:
Base-Base interactions energy: -115.465
where: short stacking energy: -48.344
Base-Backbone interact. energy: -0.067
local terms energy: -66.511313
where:
bonds (distance) C4'-P energy: -15.776
bonds (distance) P-C4' energy: -18.023
flat angles C4'-P-C4' energy: -19.210
flat angles P-C4'-P energy: -4.046
tors. eta vs tors. theta energy: -9.456
Dist. restrs. and SS energy: 5.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -180.492957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.492957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.735192 (E_RNA)
where:
Base-Base interactions energy: -109.455
where: short stacking energy: -47.196
Base-Backbone interact. energy: -0.429
local terms energy: -71.851254
where:
bonds (distance) C4'-P energy: -15.647
bonds (distance) P-C4' energy: -12.058
flat angles C4'-P-C4' energy: -19.545
flat angles P-C4'-P energy: -10.485
tors. eta vs tors. theta energy: -14.116
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -164.012027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.012027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.499225 (E_RNA)
where:
Base-Base interactions energy: -108.784
where: short stacking energy: -40.530
Base-Backbone interact. energy: 0.141
local terms energy: -57.855372
where:
bonds (distance) C4'-P energy: -8.187
bonds (distance) P-C4' energy: -17.926
flat angles C4'-P-C4' energy: -10.143
flat angles P-C4'-P energy: -8.825
tors. eta vs tors. theta energy: -12.775
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: 6, replica: 3
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -157.382573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.382573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.929605 (E_RNA)
where:
Base-Base interactions energy: -105.691
where: short stacking energy: -40.592
Base-Backbone interact. energy: -0.287
local terms energy: -55.951791
where:
bonds (distance) C4'-P energy: -15.025
bonds (distance) P-C4' energy: -11.425
flat angles C4'-P-C4' energy: -13.913
flat angles P-C4'-P energy: -7.293
tors. eta vs tors. theta energy: -8.296
Dist. restrs. and SS energy: 4.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -81.606740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.606740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.424279 (E_RNA)
where:
Base-Base interactions energy: -43.573
where: short stacking energy: -11.564
Base-Backbone interact. energy: -0.217
local terms energy: -44.946182
where:
bonds (distance) C4'-P energy: -15.005
bonds (distance) P-C4' energy: -13.300
flat angles C4'-P-C4' energy: -12.344
flat angles P-C4'-P energy: -7.598
tors. eta vs tors. theta energy: 3.301
Dist. restrs. and SS energy: 6.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -64.774057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -64.774057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.508623 (E_RNA)
where:
Base-Base interactions energy: -35.338
where: short stacking energy: -14.466
Base-Backbone interact. energy: -0.386
local terms energy: -44.318727
where:
bonds (distance) C4'-P energy: -13.618
bonds (distance) P-C4' energy: -15.642
flat angles C4'-P-C4' energy: -13.547
flat angles P-C4'-P energy: -5.062
tors. eta vs tors. theta energy: 3.550
Dist. restrs. and SS energy: 12.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.534 (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: 5
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -190.516353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.516353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.403765 (E_RNA)
where:
Base-Base interactions energy: -125.052
where: short stacking energy: -44.868
Base-Backbone interact. energy: -0.118
local terms energy: -69.234147
where:
bonds (distance) C4'-P energy: -14.637
bonds (distance) P-C4' energy: -13.099
flat angles C4'-P-C4' energy: -18.162
flat angles P-C4'-P energy: -11.094
tors. eta vs tors. theta energy: -12.242
Dist. restrs. and SS energy: 3.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -195.594480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.594480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.786111 (E_RNA)
where:
Base-Base interactions energy: -129.527
where: short stacking energy: -52.091
Base-Backbone interact. energy: -0.454
local terms energy: -66.805109
where:
bonds (distance) C4'-P energy: -15.114
bonds (distance) P-C4' energy: -16.330
flat angles C4'-P-C4' energy: -13.924
flat angles P-C4'-P energy: -11.335
tors. eta vs tors. theta energy: -10.102
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -179.812094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.812094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.456857 (E_RNA)
where:
Base-Base interactions energy: -115.682
where: short stacking energy: -39.880
Base-Backbone interact. energy: -0.090
local terms energy: -69.684957
where:
bonds (distance) C4'-P energy: -17.701
bonds (distance) P-C4' energy: -17.158
flat angles C4'-P-C4' energy: -17.581
flat angles P-C4'-P energy: -10.421
tors. eta vs tors. theta energy: -6.825
Dist. restrs. and SS energy: 5.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -171.444487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.444487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.378411 (E_RNA)
where:
Base-Base interactions energy: -113.863
where: short stacking energy: -41.304
Base-Backbone interact. energy: -0.255
local terms energy: -59.260747
where:
bonds (distance) C4'-P energy: -9.149
bonds (distance) P-C4' energy: -19.126
flat angles C4'-P-C4' energy: -14.754
flat angles P-C4'-P energy: -8.233
tors. eta vs tors. theta energy: -8.000
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -168.701805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.701805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.844156 (E_RNA)
where:
Base-Base interactions energy: -116.848
where: short stacking energy: -52.216
Base-Backbone interact. energy: -0.111
local terms energy: -59.394024
where:
bonds (distance) C4'-P energy: -8.173
bonds (distance) P-C4' energy: -16.936
flat angles C4'-P-C4' energy: -12.342
flat angles P-C4'-P energy: -11.135
tors. eta vs tors. theta energy: -10.807
Dist. restrs. and SS energy: 6.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -73.384139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.384139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.728972 (E_RNA)
where:
Base-Base interactions energy: -42.571
where: short stacking energy: -17.758
Base-Backbone interact. energy: -0.497
local terms energy: -44.376179
where:
bonds (distance) C4'-P energy: -10.410
bonds (distance) P-C4' energy: -14.850
flat angles C4'-P-C4' energy: -17.616
flat angles P-C4'-P energy: -6.541
tors. eta vs tors. theta energy: 5.041
Dist. restrs. and SS energy: 13.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -84.157519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.157519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.344582 (E_RNA)
where:
Base-Base interactions energy: -48.022
where: short stacking energy: -17.579
Base-Backbone interact. energy: -0.302
local terms energy: -46.019958
where:
bonds (distance) C4'-P energy: -13.077
bonds (distance) P-C4' energy: -15.352
flat angles C4'-P-C4' energy: -8.291
flat angles P-C4'-P energy: -11.378
tors. eta vs tors. theta energy: 2.078
Dist. restrs. and SS energy: 10.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 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: 6
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -206.521580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.521580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.142878 (E_RNA)
where:
Base-Base interactions energy: -131.250
where: short stacking energy: -59.010
Base-Backbone interact. energy: -0.242
local terms energy: -76.729946
where:
bonds (distance) C4'-P energy: -15.361
bonds (distance) P-C4' energy: -16.705
flat angles C4'-P-C4' energy: -19.417
flat angles P-C4'-P energy: -12.038
tors. eta vs tors. theta energy: -13.209
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -185.175697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.175697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.402265 (E_RNA)
where:
Base-Base interactions energy: -122.540
where: short stacking energy: -42.935
Base-Backbone interact. energy: -0.243
local terms energy: -67.233301
where:
bonds (distance) C4'-P energy: -9.977
bonds (distance) P-C4' energy: -18.901
flat angles C4'-P-C4' energy: -16.466
flat angles P-C4'-P energy: -8.569
tors. eta vs tors. theta energy: -13.320
Dist. restrs. and SS energy: 2.227 (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: 3
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -180.534154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.534154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.413858 (E_RNA)
where:
Base-Base interactions energy: -120.699
where: short stacking energy: -42.246
Base-Backbone interact. energy: -0.149
local terms energy: -64.878713
where:
bonds (distance) C4'-P energy: -14.766
bonds (distance) P-C4' energy: -18.740
flat angles C4'-P-C4' energy: -8.734
flat angles P-C4'-P energy: -11.392
tors. eta vs tors. theta energy: -11.247
Dist. restrs. and SS energy: 4.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -154.421684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.421684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.166726 (E_RNA)
where:
Base-Base interactions energy: -93.184
where: short stacking energy: -33.633
Base-Backbone interact. energy: -0.098
local terms energy: -62.884847
where:
bonds (distance) C4'-P energy: -12.646
bonds (distance) P-C4' energy: -17.194
flat angles C4'-P-C4' energy: -15.700
flat angles P-C4'-P energy: -9.594
tors. eta vs tors. theta energy: -7.751
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -148.765815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.765815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.144440 (E_RNA)
where:
Base-Base interactions energy: -94.083
where: short stacking energy: -51.407
Base-Backbone interact. energy: 0.631
local terms energy: -62.692635
where:
bonds (distance) C4'-P energy: -12.545
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -13.250
flat angles P-C4'-P energy: -8.990
tors. eta vs tors. theta energy: -10.823
Dist. restrs. and SS energy: 7.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -87.783485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.783485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.254454 (E_RNA)
where:
Base-Base interactions energy: -47.842
where: short stacking energy: -15.785
Base-Backbone interact. energy: -0.799
local terms energy: -47.613342
where:
bonds (distance) C4'-P energy: -11.196
bonds (distance) P-C4' energy: -12.676
flat angles C4'-P-C4' energy: -11.806
flat angles P-C4'-P energy: -8.477
tors. eta vs tors. theta energy: -3.458
Dist. restrs. and SS energy: 8.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -94.732464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.732464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.985339 (E_RNA)
where:
Base-Base interactions energy: -54.063
where: short stacking energy: -15.386
Base-Backbone interact. energy: -0.141
local terms energy: -48.143122
where:
bonds (distance) C4'-P energy: -12.174
bonds (distance) P-C4' energy: -17.642
flat angles C4'-P-C4' energy: -12.760
flat angles P-C4'-P energy: -1.795
tors. eta vs tors. theta energy: -3.772
Dist. restrs. and SS energy: 7.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -221.257232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.257232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.934179 (E_RNA)
where:
Base-Base interactions energy: -146.625
where: short stacking energy: -61.251
Base-Backbone interact. energy: -0.012
local terms energy: -77.293503
where:
bonds (distance) C4'-P energy: -15.440
bonds (distance) P-C4' energy: -16.892
flat angles C4'-P-C4' energy: -18.171
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -14.078
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -211.748270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.748270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.718986 (E_RNA)
where:
Base-Base interactions energy: -138.570
where: short stacking energy: -60.113
Base-Backbone interact. energy: -0.426
local terms energy: -76.722980
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -14.523
flat angles C4'-P-C4' energy: -17.376
flat angles P-C4'-P energy: -14.516
tors. eta vs tors. theta energy: -13.585
Dist. restrs. and SS energy: 3.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -186.765016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.765016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.312922 (E_RNA)
where:
Base-Base interactions energy: -119.054
where: short stacking energy: -38.598
Base-Backbone interact. energy: -0.074
local terms energy: -68.222488
where:
bonds (distance) C4'-P energy: -15.267
bonds (distance) P-C4' energy: -19.889
flat angles C4'-P-C4' energy: -13.232
flat angles P-C4'-P energy: -12.620
tors. eta vs tors. theta energy: -7.214
Dist. restrs. and SS energy: 0.548 (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: 16
Temperature: 1.092857
Total energy: -177.888513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.888513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.583160 (E_RNA)
where:
Base-Base interactions energy: -117.347
where: short stacking energy: -46.131
Base-Backbone interact. energy: -0.280
local terms energy: -66.946931
where:
bonds (distance) C4'-P energy: -15.223
bonds (distance) P-C4' energy: -14.125
flat angles C4'-P-C4' energy: -17.513
flat angles P-C4'-P energy: -8.229
tors. eta vs tors. theta energy: -11.855
Dist. restrs. and SS energy: 4.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -147.489686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.489686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.462707 (E_RNA)
where:
Base-Base interactions energy: -93.164
where: short stacking energy: -44.939
Base-Backbone interact. energy: 3.052
local terms energy: -62.351359
where:
bonds (distance) C4'-P energy: -9.728
bonds (distance) P-C4' energy: -18.351
flat angles C4'-P-C4' energy: -9.282
flat angles P-C4'-P energy: -11.382
tors. eta vs tors. theta energy: -13.609
Dist. restrs. and SS energy: 4.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -136.439891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.439891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.933635 (E_RNA)
where:
Base-Base interactions energy: -90.425
where: short stacking energy: -39.331
Base-Backbone interact. energy: -0.188
local terms energy: -54.321275
where:
bonds (distance) C4'-P energy: -12.421
bonds (distance) P-C4' energy: -16.901
flat angles C4'-P-C4' energy: -11.014
flat angles P-C4'-P energy: -9.396
tors. eta vs tors. theta energy: -4.589
Dist. restrs. and SS energy: 8.494 (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: 16
Temperature: 1.285714
Total energy: -98.399698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.399698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.280014 (E_RNA)
where:
Base-Base interactions energy: -57.761
where: short stacking energy: -27.908
Base-Backbone interact. energy: -0.150
local terms energy: -45.369728
where:
bonds (distance) C4'-P energy: -13.561
bonds (distance) P-C4' energy: -8.271
flat angles C4'-P-C4' energy: -11.266
flat angles P-C4'-P energy: -9.870
tors. eta vs tors. theta energy: -2.401
Dist. restrs. and SS energy: 4.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -100.009140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.009140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.466379 (E_RNA)
where:
Base-Base interactions energy: -52.316
where: short stacking energy: -17.282
Base-Backbone interact. energy: -0.575
local terms energy: -55.575291
where:
bonds (distance) C4'-P energy: -13.354
bonds (distance) P-C4' energy: -16.777
flat angles C4'-P-C4' energy: -15.396
flat angles P-C4'-P energy: -4.864
tors. eta vs tors. theta energy: -5.184
Dist. restrs. and SS energy: 8.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -215.922120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.922120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.134013 (E_RNA)
where:
Base-Base interactions energy: -135.987
where: short stacking energy: -54.060
Base-Backbone interact. energy: -0.062
local terms energy: -80.084813
where:
bonds (distance) C4'-P energy: -16.504
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -20.132
flat angles P-C4'-P energy: -11.055
tors. eta vs tors. theta energy: -12.640
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -209.965319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.965319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.777294 (E_RNA)
where:
Base-Base interactions energy: -131.917
where: short stacking energy: -57.547
Base-Backbone interact. energy: -0.279
local terms energy: -80.581774
where:
bonds (distance) C4'-P energy: -18.517
bonds (distance) P-C4' energy: -15.166
flat angles C4'-P-C4' energy: -16.790
flat angles P-C4'-P energy: -11.627
tors. eta vs tors. theta energy: -18.483
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: 3, replica: 5
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -189.175260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.175260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.216671 (E_RNA)
where:
Base-Base interactions energy: -117.428
where: short stacking energy: -46.542
Base-Backbone interact. energy: -0.067
local terms energy: -77.240642
where:
bonds (distance) C4'-P energy: -17.999
bonds (distance) P-C4' energy: -16.204
flat angles C4'-P-C4' energy: -19.658
flat angles P-C4'-P energy: -12.259
tors. eta vs tors. theta energy: -11.120
Dist. restrs. and SS energy: 2.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.519 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -164.067425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.067425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.054292 (E_RNA)
where:
Base-Base interactions energy: -107.997
where: short stacking energy: -42.460
Base-Backbone interact. energy: -0.128
local terms energy: -60.696651
where:
bonds (distance) C4'-P energy: -11.023
bonds (distance) P-C4' energy: -17.456
flat angles C4'-P-C4' energy: -15.979
flat angles P-C4'-P energy: -9.852
tors. eta vs tors. theta energy: -6.387
Dist. restrs. and SS energy: 2.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -161.559521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.559521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.003268 (E_RNA)
where:
Base-Base interactions energy: -107.203
where: short stacking energy: -44.127
Base-Backbone interact. energy: -0.348
local terms energy: -56.452679
where:
bonds (distance) C4'-P energy: -10.608
bonds (distance) P-C4' energy: -13.373
flat angles C4'-P-C4' energy: -13.882
flat angles P-C4'-P energy: -7.034
tors. eta vs tors. theta energy: -11.556
Dist. restrs. and SS energy: 2.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -106.788982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.788982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.884851 (E_RNA)
where:
Base-Base interactions energy: -64.903
where: short stacking energy: -19.382
Base-Backbone interact. energy: -0.591
local terms energy: -51.390169
where:
bonds (distance) C4'-P energy: -13.573
bonds (distance) P-C4' energy: -15.269
flat angles C4'-P-C4' energy: -11.966
flat angles P-C4'-P energy: -8.620
tors. eta vs tors. theta energy: -1.962
Dist. restrs. and SS energy: 10.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -85.333946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.333946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.597088 (E_RNA)
where:
Base-Base interactions energy: -47.119
where: short stacking energy: -12.109
Base-Backbone interact. energy: -0.276
local terms energy: -46.154517
where:
bonds (distance) C4'-P energy: -11.209
bonds (distance) P-C4' energy: -15.168
flat angles C4'-P-C4' energy: -12.894
flat angles P-C4'-P energy: -9.980
tors. eta vs tors. theta energy: 3.096
Dist. restrs. and SS energy: 7.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -134.860007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.860007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.397160 (E_RNA)
where:
Base-Base interactions energy: -87.242
where: short stacking energy: -25.553
Base-Backbone interact. energy: 0.595
local terms energy: -54.770203
where:
bonds (distance) C4'-P energy: -14.633
bonds (distance) P-C4' energy: -16.563
flat angles C4'-P-C4' energy: -15.399
flat angles P-C4'-P energy: -4.535
tors. eta vs tors. theta energy: -3.640
Dist. restrs. and SS energy: 6.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -224.786825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.786825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.957630 (E_RNA)
where:
Base-Base interactions energy: -144.760
where: short stacking energy: -60.566
Base-Backbone interact. energy: -0.019
local terms energy: -80.180632
where:
bonds (distance) C4'-P energy: -14.309
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -20.550
flat angles P-C4'-P energy: -11.656
tors. eta vs tors. theta energy: -13.121
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -213.478026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.478026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.830834 (E_RNA)
where:
Base-Base interactions energy: -141.425
where: short stacking energy: -57.278
Base-Backbone interact. energy: -0.272
local terms energy: -76.062261
where:
bonds (distance) C4'-P energy: -18.188
bonds (distance) P-C4' energy: -16.980
flat angles C4'-P-C4' energy: -17.345
flat angles P-C4'-P energy: -8.648
tors. eta vs tors. theta energy: -14.901
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.929 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -161.412772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.412772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.739743 (E_RNA)
where:
Base-Base interactions energy: -107.774
where: short stacking energy: -53.815
Base-Backbone interact. energy: -0.250
local terms energy: -60.707461
where:
bonds (distance) C4'-P energy: -8.544
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -17.509
flat angles P-C4'-P energy: -6.255
tors. eta vs tors. theta energy: -10.327
Dist. restrs. and SS energy: 5.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -193.718438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.718438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.509526 (E_RNA)
where:
Base-Base interactions energy: -132.749
where: short stacking energy: -51.144
Base-Backbone interact. energy: -0.101
local terms energy: -65.099499
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -16.239
flat angles C4'-P-C4' energy: -12.765
flat angles P-C4'-P energy: -6.708
tors. eta vs tors. theta energy: -13.228
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.440 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -183.013817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.013817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.112679 (E_RNA)
where:
Base-Base interactions energy: -114.208
where: short stacking energy: -45.608
Base-Backbone interact. energy: 0.191
local terms energy: -71.096247
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -18.448
flat angles C4'-P-C4' energy: -13.567
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -10.241
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -141.267766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.267766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.959544 (E_RNA)
where:
Base-Base interactions energy: -87.456
where: short stacking energy: -43.028
Base-Backbone interact. energy: -0.171
local terms energy: -65.333048
where:
bonds (distance) C4'-P energy: -15.759
bonds (distance) P-C4' energy: -16.930
flat angles C4'-P-C4' energy: -15.064
flat angles P-C4'-P energy: -9.138
tors. eta vs tors. theta energy: -8.443
Dist. restrs. and SS energy: 11.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -121.986234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.986234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.882586 (E_RNA)
where:
Base-Base interactions energy: -90.371
where: short stacking energy: -38.398
Base-Backbone interact. energy: 5.120
local terms energy: -44.631384
where:
bonds (distance) C4'-P energy: -16.753
bonds (distance) P-C4' energy: -14.191
flat angles C4'-P-C4' energy: -7.096
flat angles P-C4'-P energy: 0.200
tors. eta vs tors. theta energy: -6.791
Dist. restrs. and SS energy: 7.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -97.704006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.704006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.320518 (E_RNA)
where:
Base-Base interactions energy: -58.183
where: short stacking energy: -30.195
Base-Backbone interact. energy: 0.143
local terms energy: -47.881018
where:
bonds (distance) C4'-P energy: -6.440
bonds (distance) P-C4' energy: -15.758
flat angles C4'-P-C4' energy: -11.022
flat angles P-C4'-P energy: -13.180
tors. eta vs tors. theta energy: -1.481
Dist. restrs. and SS energy: 5.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -222.211360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.211360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.353880 (E_RNA)
where:
Base-Base interactions energy: -145.229
where: short stacking energy: -58.119
Base-Backbone interact. energy: -0.051
local terms energy: -77.354235
where:
bonds (distance) C4'-P energy: -17.014
bonds (distance) P-C4' energy: -16.610
flat angles C4'-P-C4' energy: -18.449
flat angles P-C4'-P energy: -12.715
tors. eta vs tors. theta energy: -12.567
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -216.267636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.267636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.267636 (E_RNA)
where:
Base-Base interactions energy: -143.419
where: short stacking energy: -54.268
Base-Backbone interact. energy: -0.453
local terms energy: -72.854252
where:
bonds (distance) C4'-P energy: -7.412
bonds (distance) P-C4' energy: -16.389
flat angles C4'-P-C4' energy: -20.272
flat angles P-C4'-P energy: -14.939
tors. eta vs tors. theta energy: -13.842
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -180.150002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.150002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.880650 (E_RNA)
where:
Base-Base interactions energy: -115.699
where: short stacking energy: -45.866
Base-Backbone interact. energy: -0.925
local terms energy: -67.605194
where:
bonds (distance) C4'-P energy: -11.711
bonds (distance) P-C4' energy: -20.634
flat angles C4'-P-C4' energy: -16.441
flat angles P-C4'-P energy: -9.345
tors. eta vs tors. theta energy: -9.475
Dist. restrs. and SS energy: 3.731 (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: 1
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -181.689289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.689289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.912147 (E_RNA)
where:
Base-Base interactions energy: -108.781
where: short stacking energy: -46.702
Base-Backbone interact. energy: -0.409
local terms energy: -74.722965
where:
bonds (distance) C4'-P energy: -16.947
bonds (distance) P-C4' energy: -17.132
flat angles C4'-P-C4' energy: -16.597
flat angles P-C4'-P energy: -10.124
tors. eta vs tors. theta energy: -13.923
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -170.467626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.467626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.258952 (E_RNA)
where:
Base-Base interactions energy: -107.795
where: short stacking energy: -36.261
Base-Backbone interact. energy: -0.069
local terms energy: -65.394758
where:
bonds (distance) C4'-P energy: -12.496
bonds (distance) P-C4' energy: -14.912
flat angles C4'-P-C4' energy: -19.591
flat angles P-C4'-P energy: -10.526
tors. eta vs tors. theta energy: -7.870
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: 6, replica: 4
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -158.687500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.687500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.824049 (E_RNA)
where:
Base-Base interactions energy: -93.743
where: short stacking energy: -46.236
Base-Backbone interact. energy: -0.711
local terms energy: -72.369258
where:
bonds (distance) C4'-P energy: -16.631
bonds (distance) P-C4' energy: -13.140
flat angles C4'-P-C4' energy: -15.233
flat angles P-C4'-P energy: -11.695
tors. eta vs tors. theta energy: -15.671
Dist. restrs. and SS energy: 8.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -122.211013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.211013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.271436 (E_RNA)
where:
Base-Base interactions energy: -76.247
where: short stacking energy: -35.074
Base-Backbone interact. energy: -0.732
local terms energy: -54.292356
where:
bonds (distance) C4'-P energy: -19.990
bonds (distance) P-C4' energy: -9.325
flat angles C4'-P-C4' energy: -13.878
flat angles P-C4'-P energy: -7.549
tors. eta vs tors. theta energy: -3.551
Dist. restrs. and SS energy: 9.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -87.871360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.871360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.761995 (E_RNA)
where:
Base-Base interactions energy: -55.728
where: short stacking energy: -30.119
Base-Backbone interact. energy: -0.148
local terms energy: -54.076847
where:
bonds (distance) C4'-P energy: -16.446
bonds (distance) P-C4' energy: -14.476
flat angles C4'-P-C4' energy: -13.736
flat angles P-C4'-P energy: -8.810
tors. eta vs tors. theta energy: -0.609
Dist. restrs. and SS energy: 19.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -222.992787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.992787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.170527 (E_RNA)
where:
Base-Base interactions energy: -150.420
where: short stacking energy: -62.003
Base-Backbone interact. energy: -0.197
local terms energy: -72.995416
where:
bonds (distance) C4'-P energy: -17.360
bonds (distance) P-C4' energy: -13.954
flat angles C4'-P-C4' energy: -16.706
flat angles P-C4'-P energy: -9.142
tors. eta vs tors. theta energy: -15.833
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -222.071010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.071010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.214337 (E_RNA)
where:
Base-Base interactions energy: -141.212
where: short stacking energy: -52.129
Base-Backbone interact. energy: -0.457
local terms energy: -81.483246
where:
bonds (distance) C4'-P energy: -14.824
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -19.123
flat angles P-C4'-P energy: -11.217
tors. eta vs tors. theta energy: -16.626
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -189.436771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.436771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.904864 (E_RNA)
where:
Base-Base interactions energy: -117.821
where: short stacking energy: -62.088
Base-Backbone interact. energy: 0.144
local terms energy: -73.227680
where:
bonds (distance) C4'-P energy: -14.385
bonds (distance) P-C4' energy: -13.779
flat angles C4'-P-C4' energy: -16.629
flat angles P-C4'-P energy: -12.202
tors. eta vs tors. theta energy: -16.232
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -180.601865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.601865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.330842 (E_RNA)
where:
Base-Base interactions energy: -117.992
where: short stacking energy: -46.246
Base-Backbone interact. energy: -0.343
local terms energy: -66.126163
where:
bonds (distance) C4'-P energy: -15.325
bonds (distance) P-C4' energy: -19.131
flat angles C4'-P-C4' energy: -15.318
flat angles P-C4'-P energy: -7.393
tors. eta vs tors. theta energy: -8.960
Dist. restrs. and SS energy: 3.729 (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: 5
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -173.154012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.154012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.908893 (E_RNA)
where:
Base-Base interactions energy: -118.900
where: short stacking energy: -39.223
Base-Backbone interact. energy: -0.256
local terms energy: -57.555201
where:
bonds (distance) C4'-P energy: -10.236
bonds (distance) P-C4' energy: -15.932
flat angles C4'-P-C4' energy: -14.859
flat angles P-C4'-P energy: -7.695
tors. eta vs tors. theta energy: -8.833
Dist. restrs. and SS energy: 2.755 (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: 4
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -139.176216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.176216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.110905 (E_RNA)
where:
Base-Base interactions energy: -83.607
where: short stacking energy: -43.837
Base-Backbone interact. energy: 0.128
local terms energy: -64.971958
where:
bonds (distance) C4'-P energy: -11.586
bonds (distance) P-C4' energy: -12.753
flat angles C4'-P-C4' energy: -15.699
flat angles P-C4'-P energy: -12.549
tors. eta vs tors. theta energy: -12.386
Dist. restrs. and SS energy: 8.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -112.468718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.468718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.561680 (E_RNA)
where:
Base-Base interactions energy: -82.415
where: short stacking energy: -31.379
Base-Backbone interact. energy: 10.991
local terms energy: -51.763564
where:
bonds (distance) C4'-P energy: -10.630
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -11.705
flat angles P-C4'-P energy: -4.103
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 9.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -79.121154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.121154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.713162 (E_RNA)
where:
Base-Base interactions energy: -49.386
where: short stacking energy: -29.291
Base-Backbone interact. energy: -0.507
local terms energy: -42.251359
where:
bonds (distance) C4'-P energy: -12.866
bonds (distance) P-C4' energy: -11.340
flat angles C4'-P-C4' energy: -8.634
flat angles P-C4'-P energy: -8.191
tors. eta vs tors. theta energy: -1.221
Dist. restrs. and SS energy: 11.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -219.523030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.523030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.709725 (E_RNA)
where:
Base-Base interactions energy: -143.836
where: short stacking energy: -60.438
Base-Backbone interact. energy: 0.005
local terms energy: -77.120899
where:
bonds (distance) C4'-P energy: -18.714
bonds (distance) P-C4' energy: -17.119
flat angles C4'-P-C4' energy: -14.016
flat angles P-C4'-P energy: -12.887
tors. eta vs tors. theta energy: -14.385
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -223.112603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.112603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.593030 (E_RNA)
where:
Base-Base interactions energy: -146.394
where: short stacking energy: -56.055
Base-Backbone interact. energy: -0.568
local terms energy: -78.380240
where:
bonds (distance) C4'-P energy: -16.537
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -16.175
flat angles P-C4'-P energy: -14.445
tors. eta vs tors. theta energy: -12.166
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -192.118764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.118764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.688769 (E_RNA)
where:
Base-Base interactions energy: -112.135
where: short stacking energy: -55.874
Base-Backbone interact. energy: -0.317
local terms energy: -82.851426
where:
bonds (distance) C4'-P energy: -14.989
bonds (distance) P-C4' energy: -19.069
flat angles C4'-P-C4' energy: -14.893
flat angles P-C4'-P energy: -14.570
tors. eta vs tors. theta energy: -19.330
Dist. restrs. and SS energy: 2.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -189.231551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.231551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.513249 (E_RNA)
where:
Base-Base interactions energy: -118.049
where: short stacking energy: -40.474
Base-Backbone interact. energy: -0.142
local terms energy: -74.469455
where:
bonds (distance) C4'-P energy: -16.696
bonds (distance) P-C4' energy: -17.972
flat angles C4'-P-C4' energy: -16.184
flat angles P-C4'-P energy: -13.019
tors. eta vs tors. theta energy: -10.599
Dist. restrs. and SS energy: 3.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -162.701007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.701007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.564898 (E_RNA)
where:
Base-Base interactions energy: -106.566
where: short stacking energy: -34.797
Base-Backbone interact. energy: -0.627
local terms energy: -60.372198
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -15.530
flat angles C4'-P-C4' energy: -15.909
flat angles P-C4'-P energy: -6.379
tors. eta vs tors. theta energy: -7.623
Dist. restrs. and SS energy: 4.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -141.055058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.055058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.407752 (E_RNA)
where:
Base-Base interactions energy: -85.800
where: short stacking energy: -32.757
Base-Backbone interact. energy: -0.274
local terms energy: -60.333554
where:
bonds (distance) C4'-P energy: -17.859
bonds (distance) P-C4' energy: -17.183
flat angles C4'-P-C4' energy: -14.543
flat angles P-C4'-P energy: -8.276
tors. eta vs tors. theta energy: -2.472
Dist. restrs. and SS energy: 5.353 (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: 2
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -114.348622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.348622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.442949 (E_RNA)
where:
Base-Base interactions energy: -85.028
where: short stacking energy: -35.644
Base-Backbone interact. energy: -1.021
local terms energy: -33.827010
where:
bonds (distance) C4'-P energy: -8.094
bonds (distance) P-C4' energy: -12.798
flat angles C4'-P-C4' energy: -11.893
flat angles P-C4'-P energy: 0.474
tors. eta vs tors. theta energy: -1.515
Dist. restrs. and SS energy: 4.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -91.754870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.754870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.162660 (E_RNA)
where:
Base-Base interactions energy: -51.662
where: short stacking energy: -17.212
Base-Backbone interact. energy: -0.838
local terms energy: -48.945734
where:
bonds (distance) C4'-P energy: -14.605
bonds (distance) P-C4' energy: -13.136
flat angles C4'-P-C4' energy: -15.533
flat angles P-C4'-P energy: -7.214
tors. eta vs tors. theta energy: 1.543
Dist. restrs. and SS energy: 9.408 (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: 6
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -227.041085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.041085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.597833 (E_RNA)
where:
Base-Base interactions energy: -153.589
where: short stacking energy: -67.287
Base-Backbone interact. energy: -0.282
local terms energy: -76.560970
where:
bonds (distance) C4'-P energy: -16.270
bonds (distance) P-C4' energy: -16.380
flat angles C4'-P-C4' energy: -14.443
flat angles P-C4'-P energy: -13.193
tors. eta vs tors. theta energy: -16.276
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.834 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -227.476866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.476866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.870399 (E_RNA)
where:
Base-Base interactions energy: -151.816
where: short stacking energy: -68.772
Base-Backbone interact. energy: -0.202
local terms energy: -77.885981
where:
bonds (distance) C4'-P energy: -15.883
bonds (distance) P-C4' energy: -15.967
flat angles C4'-P-C4' energy: -15.263
flat angles P-C4'-P energy: -13.189
tors. eta vs tors. theta energy: -17.584
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -171.605922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.605922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.185828 (E_RNA)
where:
Base-Base interactions energy: -110.129
where: short stacking energy: -42.844
Base-Backbone interact. energy: -0.082
local terms energy: -64.974668
where:
bonds (distance) C4'-P energy: -19.753
bonds (distance) P-C4' energy: -13.786
flat angles C4'-P-C4' energy: -11.900
flat angles P-C4'-P energy: -7.962
tors. eta vs tors. theta energy: -11.574
Dist. restrs. and SS energy: 3.580 (S_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: -170.826198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.826198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.329060 (E_RNA)
where:
Base-Base interactions energy: -104.571
where: short stacking energy: -52.861
Base-Backbone interact. energy: 1.410
local terms energy: -70.168358
where:
bonds (distance) C4'-P energy: -11.416
bonds (distance) P-C4' energy: -13.560
flat angles C4'-P-C4' energy: -18.058
flat angles P-C4'-P energy: -10.244
tors. eta vs tors. theta energy: -16.890
Dist. restrs. and SS energy: 2.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -163.886481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.886481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.812928 (E_RNA)
where:
Base-Base interactions energy: -106.924
where: short stacking energy: -30.811
Base-Backbone interact. energy: -1.189
local terms energy: -61.700014
where:
bonds (distance) C4'-P energy: -19.021
bonds (distance) P-C4' energy: -15.069
flat angles C4'-P-C4' energy: -13.236
flat angles P-C4'-P energy: -7.192
tors. eta vs tors. theta energy: -7.182
Dist. restrs. and SS energy: 5.926 (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: 22
Temperature: 1.221429
Total energy: -138.920561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.920561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.458385 (E_RNA)
where:
Base-Base interactions energy: -90.026
where: short stacking energy: -36.609
Base-Backbone interact. energy: -0.323
local terms energy: -54.109736
where:
bonds (distance) C4'-P energy: -14.112
bonds (distance) P-C4' energy: -17.476
flat angles C4'-P-C4' energy: -11.825
flat angles P-C4'-P energy: -4.379
tors. eta vs tors. theta energy: -6.317
Dist. restrs. and SS energy: 5.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -121.698965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.698965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.886911 (E_RNA)
where:
Base-Base interactions energy: -78.299
where: short stacking energy: -28.717
Base-Backbone interact. energy: -0.658
local terms energy: -48.930409
where:
bonds (distance) C4'-P energy: -14.575
bonds (distance) P-C4' energy: -14.737
flat angles C4'-P-C4' energy: -7.483
flat angles P-C4'-P energy: -10.967
tors. eta vs tors. theta energy: -1.168
Dist. restrs. and SS energy: 6.188 (S_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: 22
Temperature: 1.350000
Total energy: -95.571879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.571879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.214970 (E_RNA)
where:
Base-Base interactions energy: -62.069
where: short stacking energy: -21.291
Base-Backbone interact. energy: -0.287
local terms energy: -43.859635
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -9.230
flat angles C4'-P-C4' energy: -11.271
flat angles P-C4'-P energy: -6.535
tors. eta vs tors. theta energy: -3.020
Dist. restrs. and SS energy: 10.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -231.744625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.744625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.971842 (E_RNA)
where:
Base-Base interactions energy: -146.110
where: short stacking energy: -60.950
Base-Backbone interact. energy: -0.545
local terms energy: -86.500319
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -16.960
flat angles C4'-P-C4' energy: -17.959
flat angles P-C4'-P energy: -16.684
tors. eta vs tors. theta energy: -17.245
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -222.043718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.043718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.136857 (E_RNA)
where:
Base-Base interactions energy: -147.740
where: short stacking energy: -63.077
Base-Backbone interact. energy: -0.277
local terms energy: -74.418591
where:
bonds (distance) C4'-P energy: -18.749
bonds (distance) P-C4' energy: -14.994
flat angles C4'-P-C4' energy: -15.332
flat angles P-C4'-P energy: -10.477
tors. eta vs tors. theta energy: -14.867
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -184.061319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.061319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.975076 (E_RNA)
where:
Base-Base interactions energy: -119.901
where: short stacking energy: -46.219
Base-Backbone interact. energy: 0.605
local terms energy: -69.091967
where:
bonds (distance) C4'-P energy: -17.982
bonds (distance) P-C4' energy: -14.749
flat angles C4'-P-C4' energy: -15.574
flat angles P-C4'-P energy: -11.198
tors. eta vs tors. theta energy: -9.589
Dist. restrs. and SS energy: 2.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -181.900176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.900176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.432470 (E_RNA)
where:
Base-Base interactions energy: -119.698
where: short stacking energy: -39.043
Base-Backbone interact. energy: -0.682
local terms energy: -68.052911
where:
bonds (distance) C4'-P energy: -13.775
bonds (distance) P-C4' energy: -13.956
flat angles C4'-P-C4' energy: -14.840
flat angles P-C4'-P energy: -8.610
tors. eta vs tors. theta energy: -16.872
Dist. restrs. and SS energy: 6.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -164.055765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.055765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.198809 (E_RNA)
where:
Base-Base interactions energy: -105.536
where: short stacking energy: -38.672
Base-Backbone interact. energy: -0.065
local terms energy: -60.597741
where:
bonds (distance) C4'-P energy: -13.380
bonds (distance) P-C4' energy: -14.578
flat angles C4'-P-C4' energy: -13.217
flat angles P-C4'-P energy: -5.327
tors. eta vs tors. theta energy: -14.096
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -162.074638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.074638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.331935 (E_RNA)
where:
Base-Base interactions energy: -107.926
where: short stacking energy: -36.059
Base-Backbone interact. energy: -0.162
local terms energy: -58.244180
where:
bonds (distance) C4'-P energy: -12.634
bonds (distance) P-C4' energy: -15.754
flat angles C4'-P-C4' energy: -12.925
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: -6.651
Dist. restrs. and SS energy: 4.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -143.887982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.887982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.726730 (E_RNA)
where:
Base-Base interactions energy: -94.683
where: short stacking energy: -38.343
Base-Backbone interact. energy: -0.235
local terms energy: -54.809346
where:
bonds (distance) C4'-P energy: -14.337
bonds (distance) P-C4' energy: -16.958
flat angles C4'-P-C4' energy: -13.736
flat angles P-C4'-P energy: -2.313
tors. eta vs tors. theta energy: -7.466
Dist. restrs. and SS energy: 5.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -85.665968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.665968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.404672 (E_RNA)
where:
Base-Base interactions energy: -57.299
where: short stacking energy: -25.742
Base-Backbone interact. energy: -0.534
local terms energy: -42.571801
where:
bonds (distance) C4'-P energy: -6.414
bonds (distance) P-C4' energy: -15.568
flat angles C4'-P-C4' energy: -16.640
flat angles P-C4'-P energy: -2.015
tors. eta vs tors. theta energy: -1.935
Dist. restrs. and SS energy: 14.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -230.546475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.546475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.282052 (E_RNA)
where:
Base-Base interactions energy: -145.109
where: short stacking energy: -67.108
Base-Backbone interact. energy: 0.169
local terms energy: -86.869121
where:
bonds (distance) C4'-P energy: -16.777
bonds (distance) P-C4' energy: -15.951
flat angles C4'-P-C4' energy: -17.085
flat angles P-C4'-P energy: -15.046
tors. eta vs tors. theta energy: -22.010
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -230.040719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.040719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.118035 (E_RNA)
where:
Base-Base interactions energy: -154.004
where: short stacking energy: -68.378
Base-Backbone interact. energy: -0.342
local terms energy: -75.771714
where:
bonds (distance) C4'-P energy: -11.972
bonds (distance) P-C4' energy: -16.680
flat angles C4'-P-C4' energy: -16.417
flat angles P-C4'-P energy: -14.376
tors. eta vs tors. theta energy: -16.327
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: 3, replica: 3
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -181.542486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.542486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.194777 (E_RNA)
where:
Base-Base interactions energy: -119.170
where: short stacking energy: -40.999
Base-Backbone interact. energy: -1.391
local terms energy: -68.762857
where:
bonds (distance) C4'-P energy: -16.859
bonds (distance) P-C4' energy: -16.803
flat angles C4'-P-C4' energy: -10.369
flat angles P-C4'-P energy: -11.461
tors. eta vs tors. theta energy: -13.271
Dist. restrs. and SS energy: 6.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -173.196917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.196917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.025952 (E_RNA)
where:
Base-Base interactions energy: -109.504
where: short stacking energy: -42.135
Base-Backbone interact. energy: -0.392
local terms energy: -66.248191
where:
bonds (distance) C4'-P energy: -19.067
bonds (distance) P-C4' energy: -18.711
flat angles C4'-P-C4' energy: -12.501
flat angles P-C4'-P energy: -8.610
tors. eta vs tors. theta energy: -7.359
Dist. restrs. and SS energy: 2.829 (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: 2
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -165.253439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.253439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.154602 (E_RNA)
where:
Base-Base interactions energy: -110.483
where: short stacking energy: -34.328
Base-Backbone interact. energy: -0.110
local terms energy: -58.561027
where:
bonds (distance) C4'-P energy: -12.087
bonds (distance) P-C4' energy: -17.583
flat angles C4'-P-C4' energy: -12.721
flat angles P-C4'-P energy: -10.079
tors. eta vs tors. theta energy: -6.091
Dist. restrs. and SS energy: 3.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -165.186705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.186705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.898655 (E_RNA)
where:
Base-Base interactions energy: -110.090
where: short stacking energy: -42.489
Base-Backbone interact. energy: -0.181
local terms energy: -58.627090
where:
bonds (distance) C4'-P energy: -13.842
bonds (distance) P-C4' energy: -15.803
flat angles C4'-P-C4' energy: -16.917
flat angles P-C4'-P energy: -5.066
tors. eta vs tors. theta energy: -7.000
Dist. restrs. and SS energy: 3.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -121.384268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.384268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.144831 (E_RNA)
where:
Base-Base interactions energy: -79.981
where: short stacking energy: -25.097
Base-Backbone interact. energy: -0.418
local terms energy: -44.746496
where:
bonds (distance) C4'-P energy: -9.256
bonds (distance) P-C4' energy: -11.551
flat angles C4'-P-C4' energy: -9.779
flat angles P-C4'-P energy: -10.194
tors. eta vs tors. theta energy: -3.966
Dist. restrs. and SS energy: 3.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -102.456882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.456882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.421672 (E_RNA)
where:
Base-Base interactions energy: -57.200
where: short stacking energy: -23.106
Base-Backbone interact. energy: -0.156
local terms energy: -55.670032
where:
bonds (distance) C4'-P energy: -13.333
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -11.799
flat angles P-C4'-P energy: -10.143
tors. eta vs tors. theta energy: -2.545
Dist. restrs. and SS energy: 9.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -233.724858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.724858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.098151 (E_RNA)
where:
Base-Base interactions energy: -153.306
where: short stacking energy: -63.659
Base-Backbone interact. energy: -0.347
local terms energy: -80.955525
where:
bonds (distance) C4'-P energy: -13.174
bonds (distance) P-C4' energy: -18.573
flat angles C4'-P-C4' energy: -18.141
flat angles P-C4'-P energy: -11.113
tors. eta vs tors. theta energy: -19.954
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -220.454522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.454522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.074451 (E_RNA)
where:
Base-Base interactions energy: -145.527
where: short stacking energy: -56.035
Base-Backbone interact. energy: 0.161
local terms energy: -76.707909
where:
bonds (distance) C4'-P energy: -17.927
bonds (distance) P-C4' energy: -17.593
flat angles C4'-P-C4' energy: -15.956
flat angles P-C4'-P energy: -12.709
tors. eta vs tors. theta energy: -12.523
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -188.495609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.495609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.390042 (E_RNA)
where:
Base-Base interactions energy: -117.805
where: short stacking energy: -47.260
Base-Backbone interact. energy: -1.902
local terms energy: -72.750687
where:
bonds (distance) C4'-P energy: -16.455
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -17.115
flat angles P-C4'-P energy: -7.709
tors. eta vs tors. theta energy: -13.111
Dist. restrs. and SS energy: 3.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -169.938950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.938950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.031761 (E_RNA)
where:
Base-Base interactions energy: -110.285
where: short stacking energy: -39.774
Base-Backbone interact. energy: -0.263
local terms energy: -61.483036
where:
bonds (distance) C4'-P energy: -14.924
bonds (distance) P-C4' energy: -19.450
flat angles C4'-P-C4' energy: -14.776
flat angles P-C4'-P energy: -1.788
tors. eta vs tors. theta energy: -10.546
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -158.683703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.683703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.898302 (E_RNA)
where:
Base-Base interactions energy: -100.338
where: short stacking energy: -41.532
Base-Backbone interact. energy: 0.349
local terms energy: -61.909078
where:
bonds (distance) C4'-P energy: -13.574
bonds (distance) P-C4' energy: -16.080
flat angles C4'-P-C4' energy: -15.595
flat angles P-C4'-P energy: -9.048
tors. eta vs tors. theta energy: -7.613
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: 6, replica: 4
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -160.913974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.913974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.090371 (E_RNA)
where:
Base-Base interactions energy: -97.804
where: short stacking energy: -38.394
Base-Backbone interact. energy: -0.105
local terms energy: -65.181432
where:
bonds (distance) C4'-P energy: -16.830
bonds (distance) P-C4' energy: -14.030
flat angles C4'-P-C4' energy: -15.181
flat angles P-C4'-P energy: -5.093
tors. eta vs tors. theta energy: -14.047
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -157.561642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.561642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.851717 (E_RNA)
where:
Base-Base interactions energy: -103.014
where: short stacking energy: -34.927
Base-Backbone interact. energy: -0.323
local terms energy: -58.740998
where:
bonds (distance) C4'-P energy: -13.814
bonds (distance) P-C4' energy: -13.861
flat angles C4'-P-C4' energy: -9.749
flat angles P-C4'-P energy: -9.704
tors. eta vs tors. theta energy: -11.613
Dist. restrs. and SS energy: 4.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -132.273099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.273099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.016511 (E_RNA)
where:
Base-Base interactions energy: -93.644
where: short stacking energy: -34.181
Base-Backbone interact. energy: -0.833
local terms energy: -43.539371
where:
bonds (distance) C4'-P energy: -8.489
bonds (distance) P-C4' energy: -10.499
flat angles C4'-P-C4' energy: -10.106
flat angles P-C4'-P energy: -6.992
tors. eta vs tors. theta energy: -7.453
Dist. restrs. and SS energy: 5.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -223.325310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.325310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.839537 (E_RNA)
where:
Base-Base interactions energy: -146.640
where: short stacking energy: -64.637
Base-Backbone interact. energy: 0.313
local terms energy: -79.642282
where:
bonds (distance) C4'-P energy: -16.002
bonds (distance) P-C4' energy: -16.798
flat angles C4'-P-C4' energy: -13.988
flat angles P-C4'-P energy: -12.319
tors. eta vs tors. theta energy: -20.534
Dist. restrs. and SS energy: 2.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -217.084886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.084886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.392120 (E_RNA)
where:
Base-Base interactions energy: -141.898
where: short stacking energy: -52.137
Base-Backbone interact. energy: -0.161
local terms energy: -75.333285
where:
bonds (distance) C4'-P energy: -18.943
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -10.375
flat angles P-C4'-P energy: -11.802
tors. eta vs tors. theta energy: -15.416
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: 3, replica: 2
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -175.134169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.134169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.254637 (E_RNA)
where:
Base-Base interactions energy: -113.802
where: short stacking energy: -42.816
Base-Backbone interact. energy: 0.141
local terms energy: -63.593797
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -13.912
flat angles C4'-P-C4' energy: -15.431
flat angles P-C4'-P energy: -11.061
tors. eta vs tors. theta energy: -6.730
Dist. restrs. and SS energy: 2.120 (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: 3
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -178.091261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.091261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.416345 (E_RNA)
where:
Base-Base interactions energy: -118.570
where: short stacking energy: -43.423
Base-Backbone interact. energy: -0.863
local terms energy: -65.983590
where:
bonds (distance) C4'-P energy: -13.197
bonds (distance) P-C4' energy: -15.794
flat angles C4'-P-C4' energy: -16.332
flat angles P-C4'-P energy: -9.440
tors. eta vs tors. theta energy: -11.221
Dist. restrs. and SS energy: 7.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -167.730184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.730184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.443233 (E_RNA)
where:
Base-Base interactions energy: -108.466
where: short stacking energy: -43.804
Base-Backbone interact. energy: -0.271
local terms energy: -60.705795
where:
bonds (distance) C4'-P energy: -13.634
bonds (distance) P-C4' energy: -15.758
flat angles C4'-P-C4' energy: -15.707
flat angles P-C4'-P energy: -4.281
tors. eta vs tors. theta energy: -11.325
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: 6, replica: 5
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -145.233317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.233317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.111393 (E_RNA)
where:
Base-Base interactions energy: -89.064
where: short stacking energy: -35.859
Base-Backbone interact. energy: -0.210
local terms energy: -64.837105
where:
bonds (distance) C4'-P energy: -13.304
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -18.028
flat angles P-C4'-P energy: -11.573
tors. eta vs tors. theta energy: -2.580
Dist. restrs. and SS energy: 8.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -139.852744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.852744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.835717 (E_RNA)
where:
Base-Base interactions energy: -94.858
where: short stacking energy: -31.674
Base-Backbone interact. energy: -1.072
local terms energy: -54.987154
where:
bonds (distance) C4'-P energy: -8.335
bonds (distance) P-C4' energy: -17.387
flat angles C4'-P-C4' energy: -14.833
flat angles P-C4'-P energy: -3.935
tors. eta vs tors. theta energy: -10.498
Dist. restrs. and SS energy: 7.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.081 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -146.502847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.502847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.505107 (E_RNA)
where:
Base-Base interactions energy: -95.497
where: short stacking energy: -30.584
Base-Backbone interact. energy: -0.577
local terms energy: -58.431615
where:
bonds (distance) C4'-P energy: -18.910
bonds (distance) P-C4' energy: -16.314
flat angles C4'-P-C4' energy: -11.551
flat angles P-C4'-P energy: -5.926
tors. eta vs tors. theta energy: -5.731
Dist. restrs. and SS energy: 8.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -215.823898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.823898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.947056 (E_RNA)
where:
Base-Base interactions energy: -145.143
where: short stacking energy: -62.540
Base-Backbone interact. energy: -0.469
local terms energy: -74.335164
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -18.192
flat angles C4'-P-C4' energy: -11.913
flat angles P-C4'-P energy: -11.666
tors. eta vs tors. theta energy: -17.791
Dist. restrs. and SS energy: 4.123 (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: 27
Temperature: 0.964286
Total energy: -220.993730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.993730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.390298 (E_RNA)
where:
Base-Base interactions energy: -135.226
where: short stacking energy: -54.437
Base-Backbone interact. energy: -0.235
local terms energy: -85.929235
where:
bonds (distance) C4'-P energy: -18.189
bonds (distance) P-C4' energy: -20.664
flat angles C4'-P-C4' energy: -16.024
flat angles P-C4'-P energy: -13.476
tors. eta vs tors. theta energy: -17.576
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: 2
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -172.293612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.293612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.260955 (E_RNA)
where:
Base-Base interactions energy: -116.052
where: short stacking energy: -45.503
Base-Backbone interact. energy: -0.254
local terms energy: -60.297285
where:
bonds (distance) C4'-P energy: -12.306
bonds (distance) P-C4' energy: -16.297
flat angles C4'-P-C4' energy: -11.170
flat angles P-C4'-P energy: -10.448
tors. eta vs tors. theta energy: -10.076
Dist. restrs. and SS energy: 3.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -165.306425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.306425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.939330 (E_RNA)
where:
Base-Base interactions energy: -100.536
where: short stacking energy: -42.130
Base-Backbone interact. energy: 0.731
local terms energy: -69.134539
where:
bonds (distance) C4'-P energy: -17.070
bonds (distance) P-C4' energy: -15.662
flat angles C4'-P-C4' energy: -14.199
flat angles P-C4'-P energy: -8.595
tors. eta vs tors. theta energy: -13.608
Dist. restrs. and SS energy: 3.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -176.188936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.188936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.486462 (E_RNA)
where:
Base-Base interactions energy: -115.104
where: short stacking energy: -43.692
Base-Backbone interact. energy: -0.337
local terms energy: -69.045832
where:
bonds (distance) C4'-P energy: -11.644
bonds (distance) P-C4' energy: -18.443
flat angles C4'-P-C4' energy: -13.453
flat angles P-C4'-P energy: -14.251
tors. eta vs tors. theta energy: -11.255
Dist. restrs. and SS energy: 8.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -178.841992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.841992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.832887 (E_RNA)
where:
Base-Base interactions energy: -116.183
where: short stacking energy: -49.183
Base-Backbone interact. energy: -0.232
local terms energy: -69.422613
where:
bonds (distance) C4'-P energy: -10.645
bonds (distance) P-C4' energy: -14.525
flat angles C4'-P-C4' energy: -16.523
flat angles P-C4'-P energy: -11.221
tors. eta vs tors. theta energy: -16.509
Dist. restrs. and SS energy: 5.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -152.690152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.690152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.521184 (E_RNA)
where:
Base-Base interactions energy: -102.682
where: short stacking energy: -38.817
Base-Backbone interact. energy: -0.526
local terms energy: -57.895139
where:
bonds (distance) C4'-P energy: -15.676
bonds (distance) P-C4' energy: -16.528
flat angles C4'-P-C4' energy: -6.075
flat angles P-C4'-P energy: -11.309
tors. eta vs tors. theta energy: -8.307
Dist. restrs. and SS energy: 6.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -122.079905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.079905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.457457 (E_RNA)
where:
Base-Base interactions energy: -91.775
where: short stacking energy: -31.992
Base-Backbone interact. energy: -1.149
local terms energy: -33.532861
where:
bonds (distance) C4'-P energy: -9.524
bonds (distance) P-C4' energy: -1.776
flat angles C4'-P-C4' energy: -8.709
flat angles P-C4'-P energy: -4.881
tors. eta vs tors. theta energy: -8.643
Dist. restrs. and SS energy: 4.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -220.654642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.654642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.514527 (E_RNA)
where:
Base-Base interactions energy: -148.792
where: short stacking energy: -60.723
Base-Backbone interact. energy: -0.115
local terms energy: -72.607367
where:
bonds (distance) C4'-P energy: -10.935
bonds (distance) P-C4' energy: -20.483
flat angles C4'-P-C4' energy: -14.954
flat angles P-C4'-P energy: -9.281
tors. eta vs tors. theta energy: -16.954
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -210.121675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.121675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.394923 (E_RNA)
where:
Base-Base interactions energy: -136.598
where: short stacking energy: -58.370
Base-Backbone interact. energy: -0.396
local terms energy: -79.401561
where:
bonds (distance) C4'-P energy: -13.730
bonds (distance) P-C4' energy: -19.023
flat angles C4'-P-C4' energy: -15.422
flat angles P-C4'-P energy: -13.567
tors. eta vs tors. theta energy: -17.661
Dist. restrs. and SS energy: 6.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -185.629106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.629106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.811596 (E_RNA)
where:
Base-Base interactions energy: -126.909
where: short stacking energy: -47.692
Base-Backbone interact. energy: -0.184
local terms energy: -60.718970
where:
bonds (distance) C4'-P energy: -11.171
bonds (distance) P-C4' energy: -18.516
flat angles C4'-P-C4' energy: -12.781
flat angles P-C4'-P energy: -6.979
tors. eta vs tors. theta energy: -11.272
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -172.670636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.670636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.860218 (E_RNA)
where:
Base-Base interactions energy: -110.409
where: short stacking energy: -47.973
Base-Backbone interact. energy: -0.266
local terms energy: -65.185239
where:
bonds (distance) C4'-P energy: -16.310
bonds (distance) P-C4' energy: -14.425
flat angles C4'-P-C4' energy: -10.900
flat angles P-C4'-P energy: -11.510
tors. eta vs tors. theta energy: -12.040
Dist. restrs. and SS energy: 3.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -176.914040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.914040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.594926 (E_RNA)
where:
Base-Base interactions energy: -110.365
where: short stacking energy: -50.795
Base-Backbone interact. energy: 0.456
local terms energy: -72.686357
where:
bonds (distance) C4'-P energy: -20.408
bonds (distance) P-C4' energy: -13.943
flat angles C4'-P-C4' energy: -13.836
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -10.489
Dist. restrs. and SS energy: 5.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -168.956632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.956632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.516276 (E_RNA)
where:
Base-Base interactions energy: -112.792
where: short stacking energy: -39.417
Base-Backbone interact. energy: -0.699
local terms energy: -63.024730
where:
bonds (distance) C4'-P energy: -12.906
bonds (distance) P-C4' energy: -17.628
flat angles C4'-P-C4' energy: -15.377
flat angles P-C4'-P energy: -6.971
tors. eta vs tors. theta energy: -10.142
Dist. restrs. and SS energy: 7.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -133.404290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.404290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.933794 (E_RNA)
where:
Base-Base interactions energy: -89.299
where: short stacking energy: -42.552
Base-Backbone interact. energy: -0.156
local terms energy: -55.185941
where:
bonds (distance) C4'-P energy: -11.786
bonds (distance) P-C4' energy: -18.140
flat angles C4'-P-C4' energy: -13.315
flat angles P-C4'-P energy: -5.527
tors. eta vs tors. theta energy: -6.419
Dist. restrs. and SS energy: 5.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.707 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -125.219675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.219675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.054064 (E_RNA)
where:
Base-Base interactions energy: -79.748
where: short stacking energy: -37.220
Base-Backbone interact. energy: -0.056
local terms energy: -50.761513
where:
bonds (distance) C4'-P energy: -13.823
bonds (distance) P-C4' energy: -11.617
flat angles C4'-P-C4' energy: -10.597
flat angles P-C4'-P energy: -8.017
tors. eta vs tors. theta energy: -6.707
Dist. restrs. and SS energy: 4.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -224.403529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.403529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.653152 (E_RNA)
where:
Base-Base interactions energy: -149.964
where: short stacking energy: -61.770
Base-Backbone interact. energy: -0.234
local terms energy: -74.455405
where:
bonds (distance) C4'-P energy: -18.716
bonds (distance) P-C4' energy: -13.426
flat angles C4'-P-C4' energy: -16.241
flat angles P-C4'-P energy: -12.852
tors. eta vs tors. theta energy: -13.222
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -203.027358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.027358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.809586 (E_RNA)
where:
Base-Base interactions energy: -130.753
where: short stacking energy: -57.432
Base-Backbone interact. energy: -0.337
local terms energy: -74.092582
where:
bonds (distance) C4'-P energy: -17.709
bonds (distance) P-C4' energy: -14.567
flat angles C4'-P-C4' energy: -14.096
flat angles P-C4'-P energy: -11.698
tors. eta vs tors. theta energy: -16.023
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -198.398805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.398805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.608028 (E_RNA)
where:
Base-Base interactions energy: -123.639
where: short stacking energy: -48.010
Base-Backbone interact. energy: -0.543
local terms energy: -76.426220
where:
bonds (distance) C4'-P energy: -16.882
bonds (distance) P-C4' energy: -16.857
flat angles C4'-P-C4' energy: -19.252
flat angles P-C4'-P energy: -9.777
tors. eta vs tors. theta energy: -13.658
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -168.167543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.167543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.716514 (E_RNA)
where:
Base-Base interactions energy: -118.473
where: short stacking energy: -47.360
Base-Backbone interact. energy: -0.030
local terms energy: -52.295945
where:
bonds (distance) C4'-P energy: -13.545
bonds (distance) P-C4' energy: -14.114
flat angles C4'-P-C4' energy: -12.025
flat angles P-C4'-P energy: -3.433
tors. eta vs tors. theta energy: -9.180
Dist. restrs. and SS energy: 2.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -170.165102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.165102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.945846 (E_RNA)
where:
Base-Base interactions energy: -113.887
where: short stacking energy: -44.009
Base-Backbone interact. energy: -0.254
local terms energy: -57.804175
where:
bonds (distance) C4'-P energy: -14.911
bonds (distance) P-C4' energy: -18.082
flat angles C4'-P-C4' energy: -8.308
flat angles P-C4'-P energy: -7.283
tors. eta vs tors. theta energy: -9.221
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -158.670394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.670394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.692846 (E_RNA)
where:
Base-Base interactions energy: -121.588
where: short stacking energy: -43.879
Base-Backbone interact. energy: -0.123
local terms energy: -49.981553
where:
bonds (distance) C4'-P energy: -10.638
bonds (distance) P-C4' energy: -14.977
flat angles C4'-P-C4' energy: -7.859
flat angles P-C4'-P energy: -7.514
tors. eta vs tors. theta energy: -8.995
Dist. restrs. and SS energy: 13.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -131.048573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.048573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.020450 (E_RNA)
where:
Base-Base interactions energy: -85.950
where: short stacking energy: -36.873
Base-Backbone interact. energy: -0.436
local terms energy: -54.596603
where:
bonds (distance) C4'-P energy: -14.776
bonds (distance) P-C4' energy: -14.519
flat angles C4'-P-C4' energy: -10.447
flat angles P-C4'-P energy: -7.770
tors. eta vs tors. theta energy: -7.084
Dist. restrs. and SS energy: 4.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.962 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -146.423452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.423452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.029380 (E_RNA)
where:
Base-Base interactions energy: -95.953
where: short stacking energy: -44.449
Base-Backbone interact. energy: -0.091
local terms energy: -57.985775
where:
bonds (distance) C4'-P energy: -15.598
bonds (distance) P-C4' energy: -18.487
flat angles C4'-P-C4' energy: -11.557
flat angles P-C4'-P energy: -0.425
tors. eta vs tors. theta energy: -11.919
Dist. restrs. and SS energy: 7.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -227.634900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.634900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.975377 (E_RNA)
where:
Base-Base interactions energy: -148.150
where: short stacking energy: -61.017
Base-Backbone interact. energy: -0.312
local terms energy: -79.964279
where:
bonds (distance) C4'-P energy: -15.797
bonds (distance) P-C4' energy: -16.673
flat angles C4'-P-C4' energy: -17.218
flat angles P-C4'-P energy: -12.978
tors. eta vs tors. theta energy: -17.298
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -227.698400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.698400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.733377 (E_RNA)
where:
Base-Base interactions energy: -148.502
where: short stacking energy: -64.233
Base-Backbone interact. energy: -0.287
local terms energy: -78.945026
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -19.241
flat angles C4'-P-C4' energy: -10.861
flat angles P-C4'-P energy: -13.101
tors. eta vs tors. theta energy: -18.447
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: 3, replica: 4
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -180.204002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.204002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.111659 (E_RNA)
where:
Base-Base interactions energy: -110.994
where: short stacking energy: -45.621
Base-Backbone interact. energy: -0.037
local terms energy: -72.080738
where:
bonds (distance) C4'-P energy: -16.488
bonds (distance) P-C4' energy: -19.911
flat angles C4'-P-C4' energy: -17.017
flat angles P-C4'-P energy: -6.705
tors. eta vs tors. theta energy: -11.960
Dist. restrs. and SS energy: 2.908 (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: 2
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -186.590682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.590682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.686786 (E_RNA)
where:
Base-Base interactions energy: -124.753
where: short stacking energy: -45.899
Base-Backbone interact. energy: -0.344
local terms energy: -63.590579
where:
bonds (distance) C4'-P energy: -14.031
bonds (distance) P-C4' energy: -15.971
flat angles C4'-P-C4' energy: -12.160
flat angles P-C4'-P energy: -7.790
tors. eta vs tors. theta energy: -13.638
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -176.002649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.002649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.169437 (E_RNA)
where:
Base-Base interactions energy: -116.675
where: short stacking energy: -38.614
Base-Backbone interact. energy: -0.012
local terms energy: -61.483112
where:
bonds (distance) C4'-P energy: -11.484
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -12.367
flat angles P-C4'-P energy: -11.854
tors. eta vs tors. theta energy: -8.520
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -149.216074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.216074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.555487 (E_RNA)
where:
Base-Base interactions energy: -102.773
where: short stacking energy: -35.665
Base-Backbone interact. energy: -0.533
local terms energy: -59.546724
where:
bonds (distance) C4'-P energy: -11.582
bonds (distance) P-C4' energy: -15.837
flat angles C4'-P-C4' energy: -14.205
flat angles P-C4'-P energy: -10.992
tors. eta vs tors. theta energy: -6.931
Dist. restrs. and SS energy: 13.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -154.866115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.866115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.723776 (E_RNA)
where:
Base-Base interactions energy: -97.318
where: short stacking energy: -32.401
Base-Backbone interact. energy: -0.251
local terms energy: -59.155083
where:
bonds (distance) C4'-P energy: -14.832
bonds (distance) P-C4' energy: -16.110
flat angles C4'-P-C4' energy: -13.392
flat angles P-C4'-P energy: -6.687
tors. eta vs tors. theta energy: -8.134
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: 8, replica: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -107.270738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.270738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.014646 (E_RNA)
where:
Base-Base interactions energy: -67.722
where: short stacking energy: -28.160
Base-Backbone interact. energy: -0.505
local terms energy: -48.641452
where:
bonds (distance) C4'-P energy: -11.603
bonds (distance) P-C4' energy: -16.634
flat angles C4'-P-C4' energy: -8.326
flat angles P-C4'-P energy: -8.205
tors. eta vs tors. theta energy: -3.872
Dist. restrs. and SS energy: 6.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.853 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -230.406355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.406355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.683712 (E_RNA)
where:
Base-Base interactions energy: -154.604
where: short stacking energy: -61.716
Base-Backbone interact. energy: -0.299
local terms energy: -77.366678
where:
bonds (distance) C4'-P energy: -20.553
bonds (distance) P-C4' energy: -16.103
flat angles C4'-P-C4' energy: -14.969
flat angles P-C4'-P energy: -9.978
tors. eta vs tors. theta energy: -15.764
Dist. restrs. and SS energy: 1.277 (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: 8
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -220.343518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.343518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.872858 (E_RNA)
where:
Base-Base interactions energy: -150.956
where: short stacking energy: -65.208
Base-Backbone interact. energy: -0.007
local terms energy: -69.910838
where:
bonds (distance) C4'-P energy: -8.101
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -14.329
flat angles P-C4'-P energy: -15.110
tors. eta vs tors. theta energy: -15.133
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: 4
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -183.672535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.672535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.084359 (E_RNA)
where:
Base-Base interactions energy: -124.898
where: short stacking energy: -55.221
Base-Backbone interact. energy: -0.046
local terms energy: -62.140493
where:
bonds (distance) C4'-P energy: -17.746
bonds (distance) P-C4' energy: -9.281
flat angles C4'-P-C4' energy: -11.566
flat angles P-C4'-P energy: -9.890
tors. eta vs tors. theta energy: -13.657
Dist. restrs. and SS energy: 3.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -191.849940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.849940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.753027 (E_RNA)
where:
Base-Base interactions energy: -125.356
where: short stacking energy: -44.671
Base-Backbone interact. energy: -0.192
local terms energy: -70.205455
where:
bonds (distance) C4'-P energy: -14.951
bonds (distance) P-C4' energy: -17.582
flat angles C4'-P-C4' energy: -16.742
flat angles P-C4'-P energy: -9.466
tors. eta vs tors. theta energy: -11.465
Dist. restrs. and SS energy: 3.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -195.097204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.097204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.555658 (E_RNA)
where:
Base-Base interactions energy: -137.329
where: short stacking energy: -50.876
Base-Backbone interact. energy: 1.804
local terms energy: -63.030419
where:
bonds (distance) C4'-P energy: -9.939
bonds (distance) P-C4' energy: -14.635
flat angles C4'-P-C4' energy: -12.324
flat angles P-C4'-P energy: -9.817
tors. eta vs tors. theta energy: -16.315
Dist. restrs. and SS energy: 3.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -170.354782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.354782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.229862 (E_RNA)
where:
Base-Base interactions energy: -114.654
where: short stacking energy: -42.418
Base-Backbone interact. energy: -0.658
local terms energy: -63.917853
where:
bonds (distance) C4'-P energy: -18.450
bonds (distance) P-C4' energy: -10.583
flat angles C4'-P-C4' energy: -12.495
flat angles P-C4'-P energy: -11.972
tors. eta vs tors. theta energy: -10.418
Dist. restrs. and SS energy: 8.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -167.149214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.149214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.256215 (E_RNA)
where:
Base-Base interactions energy: -108.004
where: short stacking energy: -34.563
Base-Backbone interact. energy: -0.426
local terms energy: -59.150940
where:
bonds (distance) C4'-P energy: -14.041
bonds (distance) P-C4' energy: -15.201
flat angles C4'-P-C4' energy: -14.168
flat angles P-C4'-P energy: -7.790
tors. eta vs tors. theta energy: -7.952
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -122.685617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.685617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.075453 (E_RNA)
where:
Base-Base interactions energy: -84.457
where: short stacking energy: -32.027
Base-Backbone interact. energy: -0.210
local terms energy: -44.554160
where:
bonds (distance) C4'-P energy: -8.477
bonds (distance) P-C4' energy: -12.573
flat angles C4'-P-C4' energy: -7.479
flat angles P-C4'-P energy: -8.440
tors. eta vs tors. theta energy: -7.585
Dist. restrs. and SS energy: 5.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -214.352260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.352260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.662834 (E_RNA)
where:
Base-Base interactions energy: -143.054
where: short stacking energy: -60.033
Base-Backbone interact. energy: -0.304
local terms energy: -71.356566
where:
bonds (distance) C4'-P energy: -16.059
bonds (distance) P-C4' energy: -12.787
flat angles C4'-P-C4' energy: -15.078
flat angles P-C4'-P energy: -13.812
tors. eta vs tors. theta energy: -13.620
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -228.195474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.195474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.453632 (E_RNA)
where:
Base-Base interactions energy: -153.903
where: short stacking energy: -68.888
Base-Backbone interact. energy: 0.823
local terms energy: -76.373420
where:
bonds (distance) C4'-P energy: -16.355
bonds (distance) P-C4' energy: -17.365
flat angles C4'-P-C4' energy: -14.491
flat angles P-C4'-P energy: -10.903
tors. eta vs tors. theta energy: -17.259
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -196.808352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.808352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.136180 (E_RNA)
where:
Base-Base interactions energy: -136.085
where: short stacking energy: -55.513
Base-Backbone interact. energy: -0.251
local terms energy: -63.799808
where:
bonds (distance) C4'-P energy: -17.642
bonds (distance) P-C4' energy: -14.496
flat angles C4'-P-C4' energy: -17.568
flat angles P-C4'-P energy: 1.811
tors. eta vs tors. theta energy: -15.905
Dist. restrs. and SS energy: 3.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -180.507294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.507294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.691810 (E_RNA)
where:
Base-Base interactions energy: -119.180
where: short stacking energy: -48.676
Base-Backbone interact. energy: -0.029
local terms energy: -63.482468
where:
bonds (distance) C4'-P energy: -14.964
bonds (distance) P-C4' energy: -14.386
flat angles C4'-P-C4' energy: -14.772
flat angles P-C4'-P energy: -6.662
tors. eta vs tors. theta energy: -12.698
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -154.390946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.390946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.502102 (E_RNA)
where:
Base-Base interactions energy: -95.468
where: short stacking energy: -39.259
Base-Backbone interact. energy: -0.304
local terms energy: -61.780662
where:
bonds (distance) C4'-P energy: -12.282
bonds (distance) P-C4' energy: -14.999
flat angles C4'-P-C4' energy: -15.302
flat angles P-C4'-P energy: -8.489
tors. eta vs tors. theta energy: -10.709
Dist. restrs. and SS energy: 3.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -195.053914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.053914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.998028 (E_RNA)
where:
Base-Base interactions energy: -128.750
where: short stacking energy: -45.667
Base-Backbone interact. energy: 0.968
local terms energy: -71.594695
where:
bonds (distance) C4'-P energy: -16.724
bonds (distance) P-C4' energy: -17.319
flat angles C4'-P-C4' energy: -10.948
flat angles P-C4'-P energy: -11.962
tors. eta vs tors. theta energy: -14.642
Dist. restrs. and SS energy: 3.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -167.901817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.901817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.954917 (E_RNA)
where:
Base-Base interactions energy: -112.282
where: short stacking energy: -45.878
Base-Backbone interact. energy: 0.401
local terms energy: -57.295476
where:
bonds (distance) C4'-P energy: -12.427
bonds (distance) P-C4' energy: -17.879
flat angles C4'-P-C4' energy: -1.280
flat angles P-C4'-P energy: -12.162
tors. eta vs tors. theta energy: -13.547
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -117.885911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.885911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.476111 (E_RNA)
where:
Base-Base interactions energy: -73.996
where: short stacking energy: -23.786
Base-Backbone interact. energy: -0.273
local terms energy: -51.777425
where:
bonds (distance) C4'-P energy: -15.653
bonds (distance) P-C4' energy: -18.351
flat angles C4'-P-C4' energy: -10.532
flat angles P-C4'-P energy: -5.789
tors. eta vs tors. theta energy: -1.453
Dist. restrs. and SS energy: 6.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -224.127472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.127472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.454874 (E_RNA)
where:
Base-Base interactions energy: -144.788
where: short stacking energy: -60.229
Base-Backbone interact. energy: -0.331
local terms energy: -79.334994
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -14.795
flat angles C4'-P-C4' energy: -16.493
flat angles P-C4'-P energy: -15.983
tors. eta vs tors. theta energy: -13.990
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: 6
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -224.491545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.491545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.595955 (E_RNA)
where:
Base-Base interactions energy: -145.888
where: short stacking energy: -60.005
Base-Backbone interact. energy: 0.113
local terms energy: -81.551928
where:
bonds (distance) C4'-P energy: -15.386
bonds (distance) P-C4' energy: -18.715
flat angles C4'-P-C4' energy: -18.352
flat angles P-C4'-P energy: -11.646
tors. eta vs tors. theta energy: -17.452
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.730 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -210.914709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.914709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.729776 (E_RNA)
where:
Base-Base interactions energy: -141.334
where: short stacking energy: -58.062
Base-Backbone interact. energy: -0.435
local terms energy: -71.031826
where:
bonds (distance) C4'-P energy: -14.964
bonds (distance) P-C4' energy: -15.543
flat angles C4'-P-C4' energy: -14.674
flat angles P-C4'-P energy: -9.411
tors. eta vs tors. theta energy: -16.440
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -151.804006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.804006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.168795 (E_RNA)
where:
Base-Base interactions energy: -102.742
where: short stacking energy: -40.489
Base-Backbone interact. energy: 0.576
local terms energy: -56.487868
where:
bonds (distance) C4'-P energy: -14.943
bonds (distance) P-C4' energy: -12.761
flat angles C4'-P-C4' energy: -10.279
flat angles P-C4'-P energy: -10.110
tors. eta vs tors. theta energy: -8.396
Dist. restrs. and SS energy: 5.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -170.700074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.700074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.224119 (E_RNA)
where:
Base-Base interactions energy: -109.403
where: short stacking energy: -48.420
Base-Backbone interact. energy: -0.433
local terms energy: -65.388250
where:
bonds (distance) C4'-P energy: -10.208
bonds (distance) P-C4' energy: -14.855
flat angles C4'-P-C4' energy: -12.446
flat angles P-C4'-P energy: -13.781
tors. eta vs tors. theta energy: -14.099
Dist. restrs. and SS energy: 4.524 (S_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: 33
Temperature: 1.221429
Total energy: -182.334794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.334794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.116382 (E_RNA)
where:
Base-Base interactions energy: -116.667
where: short stacking energy: -51.260
Base-Backbone interact. energy: -0.207
local terms energy: -66.542086
where:
bonds (distance) C4'-P energy: -10.526
bonds (distance) P-C4' energy: -18.418
flat angles C4'-P-C4' energy: -16.197
flat angles P-C4'-P energy: -8.034
tors. eta vs tors. theta energy: -13.367
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -184.627760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.627760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.169139 (E_RNA)
where:
Base-Base interactions energy: -125.403
where: short stacking energy: -40.153
Base-Backbone interact. energy: -0.025
local terms energy: -63.741151
where:
bonds (distance) C4'-P energy: -18.466
bonds (distance) P-C4' energy: -11.204
flat angles C4'-P-C4' energy: -19.001
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -5.153
Dist. restrs. and SS energy: 4.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -136.641796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.641796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.582572 (E_RNA)
where:
Base-Base interactions energy: -94.232
where: short stacking energy: -35.680
Base-Backbone interact. energy: 0.923
local terms energy: -47.273405
where:
bonds (distance) C4'-P energy: -12.774
bonds (distance) P-C4' energy: -11.403
flat angles C4'-P-C4' energy: -14.893
flat angles P-C4'-P energy: -2.194
tors. eta vs tors. theta energy: -6.010
Dist. restrs. and SS energy: 3.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -234.129902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.129902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.258387 (E_RNA)
where:
Base-Base interactions energy: -156.321
where: short stacking energy: -69.859
Base-Backbone interact. energy: -0.320
local terms energy: -77.705451
where:
bonds (distance) C4'-P energy: -17.849
bonds (distance) P-C4' energy: -20.027
flat angles C4'-P-C4' energy: -14.474
flat angles P-C4'-P energy: -7.032
tors. eta vs tors. theta energy: -18.322
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -238.876421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.876421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.035814 (E_RNA)
where:
Base-Base interactions energy: -158.052
where: short stacking energy: -69.537
Base-Backbone interact. energy: -0.527
local terms energy: -80.456635
where:
bonds (distance) C4'-P energy: -14.992
bonds (distance) P-C4' energy: -21.704
flat angles C4'-P-C4' energy: -17.987
flat angles P-C4'-P energy: -10.570
tors. eta vs tors. theta energy: -15.204
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: 34
Temperature: 1.028571
Total energy: -202.483917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.483917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.619136 (E_RNA)
where:
Base-Base interactions energy: -132.462
where: short stacking energy: -55.462
Base-Backbone interact. energy: -0.073
local terms energy: -72.701294
where:
bonds (distance) C4'-P energy: -15.158
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -14.457
flat angles P-C4'-P energy: -10.553
tors. eta vs tors. theta energy: -13.693
Dist. restrs. and SS energy: 2.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -160.109472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.109472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.243618 (E_RNA)
where:
Base-Base interactions energy: -105.167
where: short stacking energy: -47.497
Base-Backbone interact. energy: -0.078
local terms energy: -64.286471
where:
bonds (distance) C4'-P energy: -15.026
bonds (distance) P-C4' energy: -14.663
flat angles C4'-P-C4' energy: -8.606
flat angles P-C4'-P energy: -13.537
tors. eta vs tors. theta energy: -12.455
Dist. restrs. and SS energy: 8.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -206.706238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.706238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.549039 (E_RNA)
where:
Base-Base interactions energy: -130.920
where: short stacking energy: -58.066
Base-Backbone interact. energy: -0.083
local terms energy: -76.545970
where:
bonds (distance) C4'-P energy: -16.472
bonds (distance) P-C4' energy: -12.647
flat angles C4'-P-C4' energy: -15.439
flat angles P-C4'-P energy: -15.606
tors. eta vs tors. theta energy: -16.382
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -143.593070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.593070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.092500 (E_RNA)
where:
Base-Base interactions energy: -90.164
where: short stacking energy: -33.997
Base-Backbone interact. energy: 0.934
local terms energy: -59.863142
where:
bonds (distance) C4'-P energy: -15.598
bonds (distance) P-C4' energy: -15.790
flat angles C4'-P-C4' energy: -17.471
flat angles P-C4'-P energy: -5.329
tors. eta vs tors. theta energy: -5.676
Dist. restrs. and SS energy: 5.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -168.032896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.032896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.453159 (E_RNA)
where:
Base-Base interactions energy: -109.778
where: short stacking energy: -42.311
Base-Backbone interact. energy: -0.122
local terms energy: -63.552422
where:
bonds (distance) C4'-P energy: -15.266
bonds (distance) P-C4' energy: -10.941
flat angles C4'-P-C4' energy: -15.543
flat angles P-C4'-P energy: -9.537
tors. eta vs tors. theta energy: -12.265
Dist. restrs. and SS energy: 5.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -133.180191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.180191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.466037 (E_RNA)
where:
Base-Base interactions energy: -87.078
where: short stacking energy: -36.929
Base-Backbone interact. energy: -0.354
local terms energy: -53.624477
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -15.286
flat angles C4'-P-C4' energy: -6.436
flat angles P-C4'-P energy: -8.680
tors. eta vs tors. theta energy: -5.853
Dist. restrs. and SS energy: 7.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -231.312597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.312597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.407550 (E_RNA)
where:
Base-Base interactions energy: -148.688
where: short stacking energy: -56.723
Base-Backbone interact. energy: -0.776
local terms energy: -82.219353
where:
bonds (distance) C4'-P energy: -15.805
bonds (distance) P-C4' energy: -15.560
flat angles C4'-P-C4' energy: -18.017
flat angles P-C4'-P energy: -14.026
tors. eta vs tors. theta energy: -18.812
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -214.741114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.741114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.803000 (E_RNA)
where:
Base-Base interactions energy: -146.628
where: short stacking energy: -67.209
Base-Backbone interact. energy: 0.629
local terms energy: -70.803363
where:
bonds (distance) C4'-P energy: -14.703
bonds (distance) P-C4' energy: -14.791
flat angles C4'-P-C4' energy: -17.484
flat angles P-C4'-P energy: -8.224
tors. eta vs tors. theta energy: -15.601
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -226.212181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.212181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.886671 (E_RNA)
where:
Base-Base interactions energy: -152.334
where: short stacking energy: -68.392
Base-Backbone interact. energy: -0.451
local terms energy: -74.101061
where:
bonds (distance) C4'-P energy: -15.441
bonds (distance) P-C4' energy: -15.750
flat angles C4'-P-C4' energy: -17.287
flat angles P-C4'-P energy: -8.054
tors. eta vs tors. theta energy: -17.569
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -200.094422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.094422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.416160 (E_RNA)
where:
Base-Base interactions energy: -125.208
where: short stacking energy: -44.365
Base-Backbone interact. energy: -0.224
local terms energy: -74.984142
where:
bonds (distance) C4'-P energy: -15.088
bonds (distance) P-C4' energy: -16.739
flat angles C4'-P-C4' energy: -15.329
flat angles P-C4'-P energy: -12.643
tors. eta vs tors. theta energy: -15.185
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: 5, replica: 3
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -155.427976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.427976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.631310 (E_RNA)
where:
Base-Base interactions energy: -99.523
where: short stacking energy: -44.329
Base-Backbone interact. energy: 1.595
local terms energy: -59.703563
where:
bonds (distance) C4'-P energy: -16.729
bonds (distance) P-C4' energy: -10.014
flat angles C4'-P-C4' energy: -7.828
flat angles P-C4'-P energy: -13.337
tors. eta vs tors. theta energy: -11.795
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -171.297798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.297798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.870555 (E_RNA)
where:
Base-Base interactions energy: -116.134
where: short stacking energy: -45.666
Base-Backbone interact. energy: -0.202
local terms energy: -60.767965
where:
bonds (distance) C4'-P energy: -17.300
bonds (distance) P-C4' energy: -7.681
flat angles C4'-P-C4' energy: -11.855
flat angles P-C4'-P energy: -14.190
tors. eta vs tors. theta energy: -9.743
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.233 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -140.485790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.485790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.721077 (E_RNA)
where:
Base-Base interactions energy: -92.874
where: short stacking energy: -35.453
Base-Backbone interact. energy: 0.131
local terms energy: -54.977811
where:
bonds (distance) C4'-P energy: -15.652
bonds (distance) P-C4' energy: -10.909
flat angles C4'-P-C4' energy: -10.548
flat angles P-C4'-P energy: -13.276
tors. eta vs tors. theta energy: -4.593
Dist. restrs. and SS energy: 7.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -128.327605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.327605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.687708 (E_RNA)
where:
Base-Base interactions energy: -79.806
where: short stacking energy: -30.660
Base-Backbone interact. energy: -0.341
local terms energy: -53.540474
where:
bonds (distance) C4'-P energy: -12.684
bonds (distance) P-C4' energy: -13.175
flat angles C4'-P-C4' energy: -12.270
flat angles P-C4'-P energy: -11.397
tors. eta vs tors. theta energy: -4.015
Dist. restrs. and SS energy: 5.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -231.374515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.374515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.745548 (E_RNA)
where:
Base-Base interactions energy: -151.146
where: short stacking energy: -66.823
Base-Backbone interact. energy: -0.256
local terms energy: -80.343443
where:
bonds (distance) C4'-P energy: -14.903
bonds (distance) P-C4' energy: -17.517
flat angles C4'-P-C4' energy: -19.892
flat angles P-C4'-P energy: -9.961
tors. eta vs tors. theta energy: -18.070
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: 2, replica: 7
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -207.531305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.531305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.798978 (E_RNA)
where:
Base-Base interactions energy: -142.648
where: short stacking energy: -64.193
Base-Backbone interact. energy: 2.104
local terms energy: -68.255386
where:
bonds (distance) C4'-P energy: -11.040
bonds (distance) P-C4' energy: -16.818
flat angles C4'-P-C4' energy: -16.941
flat angles P-C4'-P energy: -7.591
tors. eta vs tors. theta energy: -15.865
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -224.826848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.826848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.423736 (E_RNA)
where:
Base-Base interactions energy: -146.951
where: short stacking energy: -61.191
Base-Backbone interact. energy: -0.521
local terms energy: -77.951027
where:
bonds (distance) C4'-P energy: -15.105
bonds (distance) P-C4' energy: -11.730
flat angles C4'-P-C4' energy: -17.334
flat angles P-C4'-P energy: -15.554
tors. eta vs tors. theta energy: -18.229
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: 1
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -204.191842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.191842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.513676 (E_RNA)
where:
Base-Base interactions energy: -131.565
where: short stacking energy: -54.519
Base-Backbone interact. energy: -0.048
local terms energy: -73.465378
where:
bonds (distance) C4'-P energy: -13.797
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -14.675
flat angles P-C4'-P energy: -11.315
tors. eta vs tors. theta energy: -15.501
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -156.353114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.353114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.236078 (E_RNA)
where:
Base-Base interactions energy: -95.945
where: short stacking energy: -47.726
Base-Backbone interact. energy: -0.050
local terms energy: -66.241305
where:
bonds (distance) C4'-P energy: -11.017
bonds (distance) P-C4' energy: -19.220
flat angles C4'-P-C4' energy: -17.159
flat angles P-C4'-P energy: -10.379
tors. eta vs tors. theta energy: -8.466
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: 6, replica: 3
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -169.107626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.107626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.957392 (E_RNA)
where:
Base-Base interactions energy: -117.352
where: short stacking energy: -44.411
Base-Backbone interact. energy: -0.303
local terms energy: -60.938751
where:
bonds (distance) C4'-P energy: -16.760
bonds (distance) P-C4' energy: -16.241
flat angles C4'-P-C4' energy: -16.523
flat angles P-C4'-P energy: -5.885
tors. eta vs tors. theta energy: -5.530
Dist. restrs. and SS energy: 8.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -129.777286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.777286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.661184 (E_RNA)
where:
Base-Base interactions energy: -83.495
where: short stacking energy: -28.837
Base-Backbone interact. energy: -0.411
local terms energy: -50.754943
where:
bonds (distance) C4'-P energy: -14.310
bonds (distance) P-C4' energy: -19.964
flat angles C4'-P-C4' energy: -8.587
flat angles P-C4'-P energy: -5.921
tors. eta vs tors. theta energy: -1.974
Dist. restrs. and SS energy: 4.884 (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: 5
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -118.814377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.814377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.745292 (E_RNA)
where:
Base-Base interactions energy: -85.762
where: short stacking energy: -28.455
Base-Backbone interact. energy: -0.503
local terms energy: -43.480216
where:
bonds (distance) C4'-P energy: -7.672
bonds (distance) P-C4' energy: -15.576
flat angles C4'-P-C4' energy: -16.273
flat angles P-C4'-P energy: -6.820
tors. eta vs tors. theta energy: 2.861
Dist. restrs. and SS energy: 10.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -236.362987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.362987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.612823 (E_RNA)
where:
Base-Base interactions energy: -153.994
where: short stacking energy: -67.112
Base-Backbone interact. energy: -0.419
local terms energy: -82.897046
where:
bonds (distance) C4'-P energy: -12.808
bonds (distance) P-C4' energy: -21.055
flat angles C4'-P-C4' energy: -17.901
flat angles P-C4'-P energy: -12.456
tors. eta vs tors. theta energy: -18.677
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -226.063184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.063184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.223037 (E_RNA)
where:
Base-Base interactions energy: -148.456
where: short stacking energy: -61.092
Base-Backbone interact. energy: -0.524
local terms energy: -77.319214
where:
bonds (distance) C4'-P energy: -18.011
bonds (distance) P-C4' energy: -14.812
flat angles C4'-P-C4' energy: -10.635
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -20.275
Dist. restrs. and SS energy: 0.160 (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: 37
Temperature: 1.028571
Total energy: -212.535402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.535402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.789510 (E_RNA)
where:
Base-Base interactions energy: -140.195
where: short stacking energy: -60.808
Base-Backbone interact. energy: -0.109
local terms energy: -74.485117
where:
bonds (distance) C4'-P energy: -17.005
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -12.548
flat angles P-C4'-P energy: -11.193
tors. eta vs tors. theta energy: -15.497
Dist. restrs. and SS energy: 2.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -200.735511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.735511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.917717 (E_RNA)
where:
Base-Base interactions energy: -119.415
where: short stacking energy: -56.143
Base-Backbone interact. energy: 0.281
local terms energy: -82.910772
where:
bonds (distance) C4'-P energy: -19.659
bonds (distance) P-C4' energy: -17.418
flat angles C4'-P-C4' energy: -16.840
flat angles P-C4'-P energy: -12.913
tors. eta vs tors. theta energy: -16.081
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -160.113946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.113946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.810989 (E_RNA)
where:
Base-Base interactions energy: -101.816
where: short stacking energy: -39.696
Base-Backbone interact. energy: -0.076
local terms energy: -65.919570
where:
bonds (distance) C4'-P energy: -14.147
bonds (distance) P-C4' energy: -20.366
flat angles C4'-P-C4' energy: -11.751
flat angles P-C4'-P energy: -8.283
tors. eta vs tors. theta energy: -11.373
Dist. restrs. and SS energy: 7.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -156.323497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.323497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.503895 (E_RNA)
where:
Base-Base interactions energy: -103.978
where: short stacking energy: -45.285
Base-Backbone interact. energy: 0.566
local terms energy: -55.092012
where:
bonds (distance) C4'-P energy: -13.576
bonds (distance) P-C4' energy: -10.303
flat angles C4'-P-C4' energy: -5.739
flat angles P-C4'-P energy: -10.921
tors. eta vs tors. theta energy: -14.552
Dist. restrs. and SS energy: 2.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -113.395115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.395115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.271385 (E_RNA)
where:
Base-Base interactions energy: -85.306
where: short stacking energy: -30.223
Base-Backbone interact. energy: -0.355
local terms energy: -36.611065
where:
bonds (distance) C4'-P energy: -11.150
bonds (distance) P-C4' energy: -13.071
flat angles C4'-P-C4' energy: -10.185
flat angles P-C4'-P energy: -3.972
tors. eta vs tors. theta energy: 1.767
Dist. restrs. and SS energy: 8.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -115.657401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.657401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.307043 (E_RNA)
where:
Base-Base interactions energy: -69.228
where: short stacking energy: -20.829
Base-Backbone interact. energy: 0.048
local terms energy: -51.127394
where:
bonds (distance) C4'-P energy: -14.981
bonds (distance) P-C4' energy: -16.307
flat angles C4'-P-C4' energy: -8.913
flat angles P-C4'-P energy: -8.554
tors. eta vs tors. theta energy: -2.371
Dist. restrs. and SS energy: 4.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -234.606133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.606133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.944263 (E_RNA)
where:
Base-Base interactions energy: -150.621
where: short stacking energy: -64.653
Base-Backbone interact. energy: -0.373
local terms energy: -83.950894
where:
bonds (distance) C4'-P energy: -17.697
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -16.937
flat angles P-C4'-P energy: -11.439
tors. eta vs tors. theta energy: -21.056
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: 2, replica: 6
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -218.330146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.330146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.359581 (E_RNA)
where:
Base-Base interactions energy: -141.214
where: short stacking energy: -54.381
Base-Backbone interact. energy: -0.448
local terms energy: -76.697336
where:
bonds (distance) C4'-P energy: -16.869
bonds (distance) P-C4' energy: -14.937
flat angles C4'-P-C4' energy: -16.344
flat angles P-C4'-P energy: -12.852
tors. eta vs tors. theta energy: -15.695
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: 3, replica: 7
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -211.859308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.859308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.801305 (E_RNA)
where:
Base-Base interactions energy: -138.971
where: short stacking energy: -57.289
Base-Backbone interact. energy: -0.144
local terms energy: -73.686733
where:
bonds (distance) C4'-P energy: -15.737
bonds (distance) P-C4' energy: -15.999
flat angles C4'-P-C4' energy: -11.637
flat angles P-C4'-P energy: -15.034
tors. eta vs tors. theta energy: -15.280
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -196.252832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.252832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.329899 (E_RNA)
where:
Base-Base interactions energy: -126.603
where: short stacking energy: -50.537
Base-Backbone interact. energy: 0.384
local terms energy: -71.754618
where:
bonds (distance) C4'-P energy: -10.316
bonds (distance) P-C4' energy: -19.738
flat angles C4'-P-C4' energy: -19.288
flat angles P-C4'-P energy: -10.127
tors. eta vs tors. theta energy: -12.285
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -174.031746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.031746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.484350 (E_RNA)
where:
Base-Base interactions energy: -113.272
where: short stacking energy: -41.138
Base-Backbone interact. energy: -0.109
local terms energy: -63.597442
where:
bonds (distance) C4'-P energy: -10.817
bonds (distance) P-C4' energy: -17.696
flat angles C4'-P-C4' energy: -16.837
flat angles P-C4'-P energy: -6.641
tors. eta vs tors. theta energy: -11.607
Dist. restrs. and SS energy: 2.453 (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: 38
Temperature: 1.221429
Total energy: -168.980955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.980955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.974122 (E_RNA)
where:
Base-Base interactions energy: -110.575
where: short stacking energy: -42.104
Base-Backbone interact. energy: -0.236
local terms energy: -63.937000
where:
bonds (distance) C4'-P energy: -13.133
bonds (distance) P-C4' energy: -17.373
flat angles C4'-P-C4' energy: -16.781
flat angles P-C4'-P energy: -4.779
tors. eta vs tors. theta energy: -11.870
Dist. restrs. and SS energy: 4.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -108.932736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.932736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.457948 (E_RNA)
where:
Base-Base interactions energy: -65.714
where: short stacking energy: -23.876
Base-Backbone interact. energy: -0.481
local terms energy: -48.262490
where:
bonds (distance) C4'-P energy: -11.053
bonds (distance) P-C4' energy: -18.186
flat angles C4'-P-C4' energy: -9.503
flat angles P-C4'-P energy: -7.477
tors. eta vs tors. theta energy: -2.043
Dist. restrs. and SS energy: 5.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -112.883664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.883664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.502400 (E_RNA)
where:
Base-Base interactions energy: -74.424
where: short stacking energy: -29.742
Base-Backbone interact. energy: 0.329
local terms energy: -46.407306
where:
bonds (distance) C4'-P energy: -13.531
bonds (distance) P-C4' energy: -15.812
flat angles C4'-P-C4' energy: -9.865
flat angles P-C4'-P energy: -5.623
tors. eta vs tors. theta energy: -1.577
Dist. restrs. and SS energy: 7.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -243.503545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.503545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.597462 (E_RNA)
where:
Base-Base interactions energy: -159.250
where: short stacking energy: -71.471
Base-Backbone interact. energy: -1.043
local terms energy: -83.895590
where:
bonds (distance) C4'-P energy: -14.749
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -17.617
flat angles P-C4'-P energy: -13.127
tors. eta vs tors. theta energy: -20.249
Dist. restrs. and SS energy: 0.094 (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: 6
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -206.785818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.785818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.228126 (E_RNA)
where:
Base-Base interactions energy: -130.195
where: short stacking energy: -57.129
Base-Backbone interact. energy: -0.364
local terms energy: -81.380482
where:
bonds (distance) C4'-P energy: -13.822
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -16.783
flat angles P-C4'-P energy: -14.472
tors. eta vs tors. theta energy: -16.525
Dist. restrs. and SS energy: 4.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -192.877816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.877816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.112371 (E_RNA)
where:
Base-Base interactions energy: -133.160
where: short stacking energy: -44.862
Base-Backbone interact. energy: -0.281
local terms energy: -62.671018
where:
bonds (distance) C4'-P energy: -17.862
bonds (distance) P-C4' energy: -18.604
flat angles C4'-P-C4' energy: -13.836
flat angles P-C4'-P energy: -4.927
tors. eta vs tors. theta energy: -7.442
Dist. restrs. and SS energy: 3.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -199.877734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.877734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.060887 (E_RNA)
where:
Base-Base interactions energy: -125.372
where: short stacking energy: -43.195
Base-Backbone interact. energy: -0.014
local terms energy: -74.674476
where:
bonds (distance) C4'-P energy: -14.111
bonds (distance) P-C4' energy: -19.379
flat angles C4'-P-C4' energy: -14.022
flat angles P-C4'-P energy: -11.941
tors. eta vs tors. theta energy: -15.221
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: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -186.818409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.818409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.108174 (E_RNA)
where:
Base-Base interactions energy: -131.464
where: short stacking energy: -45.213
Base-Backbone interact. energy: -0.390
local terms energy: -55.253910
where:
bonds (distance) C4'-P energy: -12.472
bonds (distance) P-C4' energy: -14.052
flat angles C4'-P-C4' energy: -12.964
flat angles P-C4'-P energy: -6.070
tors. eta vs tors. theta energy: -9.696
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: 6, replica: 2
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -173.230536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.230536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.377401 (E_RNA)
where:
Base-Base interactions energy: -119.966
where: short stacking energy: -45.006
Base-Backbone interact. energy: -0.108
local terms energy: -56.304280
where:
bonds (distance) C4'-P energy: -13.634
bonds (distance) P-C4' energy: -16.621
flat angles C4'-P-C4' energy: -13.392
flat angles P-C4'-P energy: -2.255
tors. eta vs tors. theta energy: -10.401
Dist. restrs. and SS energy: 3.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -83.790655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.790655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.204076 (E_RNA)
where:
Base-Base interactions energy: -43.345
where: short stacking energy: -17.799
Base-Backbone interact. energy: 0.091
local terms energy: -57.950528
where:
bonds (distance) C4'-P energy: -15.210
bonds (distance) P-C4' energy: -17.229
flat angles C4'-P-C4' energy: -9.554
flat angles P-C4'-P energy: -12.242
tors. eta vs tors. theta energy: -3.716
Dist. restrs. and SS energy: 17.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -101.722074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.722074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.149765 (E_RNA)
where:
Base-Base interactions energy: -63.694
where: short stacking energy: -21.192
Base-Backbone interact. energy: -0.390
local terms energy: -52.088168
where:
bonds (distance) C4'-P energy: -13.395
bonds (distance) P-C4' energy: -17.526
flat angles C4'-P-C4' energy: -9.302
flat angles P-C4'-P energy: -9.996
tors. eta vs tors. theta energy: -1.869
Dist. restrs. and SS energy: 14.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -237.269215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.269215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.572864 (E_RNA)
where:
Base-Base interactions energy: -146.562
where: short stacking energy: -56.797
Base-Backbone interact. energy: -0.484
local terms energy: -90.526664
where:
bonds (distance) C4'-P energy: -18.925
bonds (distance) P-C4' energy: -20.053
flat angles C4'-P-C4' energy: -17.173
flat angles P-C4'-P energy: -15.346
tors. eta vs tors. theta energy: -19.030
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -221.346944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.346944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.279219 (E_RNA)
where:
Base-Base interactions energy: -144.739
where: short stacking energy: -65.318
Base-Backbone interact. energy: -0.644
local terms energy: -81.781542
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -15.480
flat angles C4'-P-C4' energy: -19.257
flat angles P-C4'-P energy: -10.530
tors. eta vs tors. theta energy: -18.471
Dist. restrs. and SS energy: 4.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -210.991227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.991227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.088333 (E_RNA)
where:
Base-Base interactions energy: -144.311
where: short stacking energy: -62.889
Base-Backbone interact. energy: -0.294
local terms energy: -66.483513
where:
bonds (distance) C4'-P energy: -17.275
bonds (distance) P-C4' energy: -11.837
flat angles C4'-P-C4' energy: -11.523
flat angles P-C4'-P energy: -10.564
tors. eta vs tors. theta energy: -15.285
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: 7
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -198.733075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.733075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.804425 (E_RNA)
where:
Base-Base interactions energy: -134.277
where: short stacking energy: -52.313
Base-Backbone interact. energy: -0.051
local terms energy: -65.476776
where:
bonds (distance) C4'-P energy: -17.672
bonds (distance) P-C4' energy: -11.288
flat angles C4'-P-C4' energy: -12.635
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -10.385
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -166.619641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.619641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.876842 (E_RNA)
where:
Base-Base interactions energy: -110.893
where: short stacking energy: -38.131
Base-Backbone interact. energy: -0.419
local terms energy: -61.565625
where:
bonds (distance) C4'-P energy: -15.762
bonds (distance) P-C4' energy: -12.571
flat angles C4'-P-C4' energy: -17.634
flat angles P-C4'-P energy: -9.441
tors. eta vs tors. theta energy: -6.158
Dist. restrs. and SS energy: 6.257 (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: 3
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -201.557778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.557778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.682062 (E_RNA)
where:
Base-Base interactions energy: -136.926
where: short stacking energy: -52.745
Base-Backbone interact. energy: -0.110
local terms energy: -65.424946
where:
bonds (distance) C4'-P energy: -13.433
bonds (distance) P-C4' energy: -13.717
flat angles C4'-P-C4' energy: -14.155
flat angles P-C4'-P energy: -7.088
tors. eta vs tors. theta energy: -17.032
Dist. restrs. and SS energy: 0.124 (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: 5
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -133.822946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.822946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.184572 (E_RNA)
where:
Base-Base interactions energy: -83.758
where: short stacking energy: -45.677
Base-Backbone interact. energy: -0.736
local terms energy: -60.690103
where:
bonds (distance) C4'-P energy: -16.343
bonds (distance) P-C4' energy: -15.792
flat angles C4'-P-C4' energy: -17.649
flat angles P-C4'-P energy: -5.750
tors. eta vs tors. theta energy: -5.156
Dist. restrs. and SS energy: 11.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -103.804482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.804482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.920285 (E_RNA)
where:
Base-Base interactions energy: -56.557
where: short stacking energy: -18.989
Base-Backbone interact. energy: -0.331
local terms energy: -59.032047
where:
bonds (distance) C4'-P energy: -10.316
bonds (distance) P-C4' energy: -16.520
flat angles C4'-P-C4' energy: -18.239
flat angles P-C4'-P energy: -10.471
tors. eta vs tors. theta energy: -3.486
Dist. restrs. and SS energy: 12.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -239.654816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.654816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.814728 (E_RNA)
where:
Base-Base interactions energy: -153.112
where: short stacking energy: -68.021
Base-Backbone interact. energy: -0.113
local terms energy: -86.590213
where:
bonds (distance) C4'-P energy: -15.672
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -17.637
flat angles P-C4'-P energy: -14.216
tors. eta vs tors. theta energy: -20.937
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -219.350076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.350076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.543987 (E_RNA)
where:
Base-Base interactions energy: -137.835
where: short stacking energy: -54.618
Base-Backbone interact. energy: -0.361
local terms energy: -81.348360
where:
bonds (distance) C4'-P energy: -18.426
bonds (distance) P-C4' energy: -18.894
flat angles C4'-P-C4' energy: -10.472
flat angles P-C4'-P energy: -16.053
tors. eta vs tors. theta energy: -17.503
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -208.731304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.731304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.648364 (E_RNA)
where:
Base-Base interactions energy: -135.378
where: short stacking energy: -56.825
Base-Backbone interact. energy: -0.523
local terms energy: -74.747834
where:
bonds (distance) C4'-P energy: -18.072
bonds (distance) P-C4' energy: -16.399
flat angles C4'-P-C4' energy: -16.455
flat angles P-C4'-P energy: -9.281
tors. eta vs tors. theta energy: -14.540
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -172.985642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.985642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.779487 (E_RNA)
where:
Base-Base interactions energy: -113.275
where: short stacking energy: -40.130
Base-Backbone interact. energy: -0.482
local terms energy: -64.022609
where:
bonds (distance) C4'-P energy: -16.385
bonds (distance) P-C4' energy: -16.231
flat angles C4'-P-C4' energy: -12.013
flat angles P-C4'-P energy: -9.179
tors. eta vs tors. theta energy: -10.214
Dist. restrs. and SS energy: 4.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -186.346284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.346284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.888305 (E_RNA)
where:
Base-Base interactions energy: -124.701
where: short stacking energy: -38.367
Base-Backbone interact. energy: -0.230
local terms energy: -63.956609
where:
bonds (distance) C4'-P energy: -14.816
bonds (distance) P-C4' energy: -14.525
flat angles C4'-P-C4' energy: -12.541
flat angles P-C4'-P energy: -10.810
tors. eta vs tors. theta energy: -11.265
Dist. restrs. and SS energy: 2.542 (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: 3
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -212.118904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.118904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.187358 (E_RNA)
where:
Base-Base interactions energy: -143.830
where: short stacking energy: -64.838
Base-Backbone interact. energy: -0.262
local terms energy: -68.095029
where:
bonds (distance) C4'-P energy: -17.344
bonds (distance) P-C4' energy: -11.270
flat angles C4'-P-C4' energy: -11.728
flat angles P-C4'-P energy: -9.493
tors. eta vs tors. theta energy: -18.260
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: 7, replica: 5
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -118.940129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.940129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.882095 (E_RNA)
where:
Base-Base interactions energy: -77.212
where: short stacking energy: -30.146
Base-Backbone interact. energy: -0.488
local terms energy: -46.181125
where:
bonds (distance) C4'-P energy: -10.116
bonds (distance) P-C4' energy: -15.943
flat angles C4'-P-C4' energy: -4.239
flat angles P-C4'-P energy: -11.506
tors. eta vs tors. theta energy: -4.376
Dist. restrs. and SS energy: 4.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -115.776367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.776367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.771745 (E_RNA)
where:
Base-Base interactions energy: -74.438
where: short stacking energy: -29.740
Base-Backbone interact. energy: -0.155
local terms energy: -50.179062
where:
bonds (distance) C4'-P energy: -11.435
bonds (distance) P-C4' energy: -13.829
flat angles C4'-P-C4' energy: -9.185
flat angles P-C4'-P energy: -10.239
tors. eta vs tors. theta energy: -5.491
Dist. restrs. and SS energy: 8.995 (S_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: -242.664198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.664198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.829031 (E_RNA)
where:
Base-Base interactions energy: -156.211
where: short stacking energy: -67.912
Base-Backbone interact. energy: -0.451
local terms energy: -86.167272
where:
bonds (distance) C4'-P energy: -15.710
bonds (distance) P-C4' energy: -16.773
flat angles C4'-P-C4' energy: -20.400
flat angles P-C4'-P energy: -11.504
tors. eta vs tors. theta energy: -21.781
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -224.366427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.366427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.185782 (E_RNA)
where:
Base-Base interactions energy: -147.950
where: short stacking energy: -63.210
Base-Backbone interact. energy: 0.193
local terms energy: -77.428178
where:
bonds (distance) C4'-P energy: -17.745
bonds (distance) P-C4' energy: -18.659
flat angles C4'-P-C4' energy: -15.020
flat angles P-C4'-P energy: -9.752
tors. eta vs tors. theta energy: -16.251
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -196.420741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.420741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.001290 (E_RNA)
where:
Base-Base interactions energy: -120.279
where: short stacking energy: -49.906
Base-Backbone interact. energy: -0.181
local terms energy: -78.541826
where:
bonds (distance) C4'-P energy: -16.765
bonds (distance) P-C4' energy: -16.642
flat angles C4'-P-C4' energy: -14.604
flat angles P-C4'-P energy: -11.699
tors. eta vs tors. theta energy: -18.831
Dist. restrs. and SS energy: 2.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -206.217211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.217211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.102429 (E_RNA)
where:
Base-Base interactions energy: -142.445
where: short stacking energy: -64.465
Base-Backbone interact. energy: -0.384
local terms energy: -64.886881
where:
bonds (distance) C4'-P energy: -14.754
bonds (distance) P-C4' energy: -11.815
flat angles C4'-P-C4' energy: -13.583
flat angles P-C4'-P energy: -8.571
tors. eta vs tors. theta energy: -16.164
Dist. restrs. and SS energy: 0.885 (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: 7
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -177.831669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.831669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.343951 (E_RNA)
where:
Base-Base interactions energy: -119.264
where: short stacking energy: -46.332
Base-Backbone interact. energy: 0.091
local terms energy: -61.261389
where:
bonds (distance) C4'-P energy: -16.351
bonds (distance) P-C4' energy: -10.772
flat angles C4'-P-C4' energy: -13.702
flat angles P-C4'-P energy: -11.079
tors. eta vs tors. theta energy: -9.357
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -206.014330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.014330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.569238 (E_RNA)
where:
Base-Base interactions energy: -130.200
where: short stacking energy: -52.019
Base-Backbone interact. energy: -0.183
local terms energy: -76.249555
where:
bonds (distance) C4'-P energy: -13.557
bonds (distance) P-C4' energy: -18.999
flat angles C4'-P-C4' energy: -15.631
flat angles P-C4'-P energy: -11.856
tors. eta vs tors. theta energy: -16.207
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -146.830115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.830115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.548504 (E_RNA)
where:
Base-Base interactions energy: -102.433
where: short stacking energy: -35.346
Base-Backbone interact. energy: -0.252
local terms energy: -46.864034
where:
bonds (distance) C4'-P energy: -14.377
bonds (distance) P-C4' energy: -6.515
flat angles C4'-P-C4' energy: -12.331
flat angles P-C4'-P energy: -10.555
tors. eta vs tors. theta energy: -3.086
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -132.738860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.738860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.137404 (E_RNA)
where:
Base-Base interactions energy: -80.592
where: short stacking energy: -36.607
Base-Backbone interact. energy: 0.919
local terms energy: -60.464512
where:
bonds (distance) C4'-P energy: -10.844
bonds (distance) P-C4' energy: -15.389
flat angles C4'-P-C4' energy: -15.066
flat angles P-C4'-P energy: -6.824
tors. eta vs tors. theta energy: -12.341
Dist. restrs. and SS energy: 7.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -237.807031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.807031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.071885 (E_RNA)
where:
Base-Base interactions energy: -153.813
where: short stacking energy: -70.207
Base-Backbone interact. energy: 0.137
local terms energy: -84.396165
where:
bonds (distance) C4'-P energy: -14.816
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -14.862
flat angles P-C4'-P energy: -14.183
tors. eta vs tors. theta energy: -22.880
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -201.086984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.086984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.867173 (E_RNA)
where:
Base-Base interactions energy: -129.087
where: short stacking energy: -53.175
Base-Backbone interact. energy: -0.285
local terms energy: -75.780504
where:
bonds (distance) C4'-P energy: -14.927
bonds (distance) P-C4' energy: -18.619
flat angles C4'-P-C4' energy: -16.379
flat angles P-C4'-P energy: -10.804
tors. eta vs tors. theta energy: -15.052
Dist. restrs. and SS energy: 2.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -226.047254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.047254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.545409 (E_RNA)
where:
Base-Base interactions energy: -150.518
where: short stacking energy: -63.387
Base-Backbone interact. energy: 0.282
local terms energy: -76.309674
where:
bonds (distance) C4'-P energy: -15.030
bonds (distance) P-C4' energy: -15.800
flat angles C4'-P-C4' energy: -15.608
flat angles P-C4'-P energy: -14.686
tors. eta vs tors. theta energy: -15.186
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -196.253201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.253201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.329734 (E_RNA)
where:
Base-Base interactions energy: -125.055
where: short stacking energy: -52.725
Base-Backbone interact. energy: 0.063
local terms energy: -74.337506
where:
bonds (distance) C4'-P energy: -12.754
bonds (distance) P-C4' energy: -17.889
flat angles C4'-P-C4' energy: -18.959
flat angles P-C4'-P energy: -12.554
tors. eta vs tors. theta energy: -12.182
Dist. restrs. and SS energy: 3.077 (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: 6
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -206.405876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.405876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.505399 (E_RNA)
where:
Base-Base interactions energy: -130.276
where: short stacking energy: -52.847
Base-Backbone interact. energy: -0.565
local terms energy: -79.487068
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -17.874
flat angles C4'-P-C4' energy: -16.331
flat angles P-C4'-P energy: -13.273
tors. eta vs tors. theta energy: -15.386
Dist. restrs. and SS energy: 3.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -190.916392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.916392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.596242 (E_RNA)
where:
Base-Base interactions energy: -129.982
where: short stacking energy: -53.507
Base-Backbone interact. energy: -0.100
local terms energy: -62.514609
where:
bonds (distance) C4'-P energy: -12.174
bonds (distance) P-C4' energy: -13.977
flat angles C4'-P-C4' energy: -12.244
flat angles P-C4'-P energy: -10.943
tors. eta vs tors. theta energy: -13.177
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -177.667815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.667815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.391477 (E_RNA)
where:
Base-Base interactions energy: -115.994
where: short stacking energy: -37.739
Base-Backbone interact. energy: 1.780
local terms energy: -64.177465
where:
bonds (distance) C4'-P energy: -16.728
bonds (distance) P-C4' energy: -19.362
flat angles C4'-P-C4' energy: -12.933
flat angles P-C4'-P energy: -9.797
tors. eta vs tors. theta energy: -5.358
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -135.089895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.089895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.827051 (E_RNA)
where:
Base-Base interactions energy: -80.399
where: short stacking energy: -31.445
Base-Backbone interact. energy: -0.518
local terms energy: -59.909776
where:
bonds (distance) C4'-P energy: -14.292
bonds (distance) P-C4' energy: -19.235
flat angles C4'-P-C4' energy: -14.390
flat angles P-C4'-P energy: -6.434
tors. eta vs tors. theta energy: -5.558
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: 1, replica: 8
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -227.137265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.137265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.275919 (E_RNA)
where:
Base-Base interactions energy: -146.261
where: short stacking energy: -60.316
Base-Backbone interact. energy: -0.471
local terms energy: -80.745319
where:
bonds (distance) C4'-P energy: -16.931
bonds (distance) P-C4' energy: -18.664
flat angles C4'-P-C4' energy: -14.467
flat angles P-C4'-P energy: -13.243
tors. eta vs tors. theta energy: -17.440
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -202.497820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.497820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.288464 (E_RNA)
where:
Base-Base interactions energy: -134.800
where: short stacking energy: -53.995
Base-Backbone interact. energy: -0.323
local terms energy: -71.165205
where:
bonds (distance) C4'-P energy: -12.658
bonds (distance) P-C4' energy: -18.101
flat angles C4'-P-C4' energy: -17.234
flat angles P-C4'-P energy: -7.516
tors. eta vs tors. theta energy: -15.656
Dist. restrs. and SS energy: 3.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -207.900512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.900512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.119115 (E_RNA)
where:
Base-Base interactions energy: -134.378
where: short stacking energy: -54.760
Base-Backbone interact. energy: -0.711
local terms energy: -75.030527
where:
bonds (distance) C4'-P energy: -12.758
bonds (distance) P-C4' energy: -20.637
flat angles C4'-P-C4' energy: -13.642
flat angles P-C4'-P energy: -12.987
tors. eta vs tors. theta energy: -15.007
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: 4, replica: 1
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -210.757428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.757428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.815184 (E_RNA)
where:
Base-Base interactions energy: -141.983
where: short stacking energy: -56.415
Base-Backbone interact. energy: 0.135
local terms energy: -68.967573
where:
bonds (distance) C4'-P energy: -13.556
bonds (distance) P-C4' energy: -15.166
flat angles C4'-P-C4' energy: -17.014
flat angles P-C4'-P energy: -9.579
tors. eta vs tors. theta energy: -13.653
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: 3
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -179.263352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.263352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.738207 (E_RNA)
where:
Base-Base interactions energy: -120.744
where: short stacking energy: -38.771
Base-Backbone interact. energy: -0.101
local terms energy: -58.893181
where:
bonds (distance) C4'-P energy: -13.991
bonds (distance) P-C4' energy: -12.143
flat angles C4'-P-C4' energy: -13.096
flat angles P-C4'-P energy: -9.513
tors. eta vs tors. theta energy: -10.151
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: 6, replica: 6
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -192.291827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.291827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.273561 (E_RNA)
where:
Base-Base interactions energy: -116.811
where: short stacking energy: -45.648
Base-Backbone interact. energy: -0.228
local terms energy: -77.950006
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -15.151
flat angles P-C4'-P energy: -13.690
tors. eta vs tors. theta energy: -15.023
Dist. restrs. and SS energy: 1.982 (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: 4
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -148.287871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.287871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.007829 (E_RNA)
where:
Base-Base interactions energy: -97.062
where: short stacking energy: -36.259
Base-Backbone interact. energy: -0.401
local terms energy: -53.545014
where:
bonds (distance) C4'-P energy: -14.458
bonds (distance) P-C4' energy: -15.442
flat angles C4'-P-C4' energy: -8.042
flat angles P-C4'-P energy: -12.446
tors. eta vs tors. theta energy: -3.158
Dist. restrs. and SS energy: 2.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -127.471868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.471868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.941897 (E_RNA)
where:
Base-Base interactions energy: -92.512
where: short stacking energy: -32.398
Base-Backbone interact. energy: 2.565
local terms energy: -41.739430
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -14.220
flat angles C4'-P-C4' energy: -8.103
flat angles P-C4'-P energy: -1.504
tors. eta vs tors. theta energy: -9.587
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.744 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -232.459617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.459617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.759732 (E_RNA)
where:
Base-Base interactions energy: -151.336
where: short stacking energy: -67.487
Base-Backbone interact. energy: -0.381
local terms energy: -81.043452
where:
bonds (distance) C4'-P energy: -16.919
bonds (distance) P-C4' energy: -17.804
flat angles C4'-P-C4' energy: -16.250
flat angles P-C4'-P energy: -12.666
tors. eta vs tors. theta energy: -17.404
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -205.767804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.767804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.276314 (E_RNA)
where:
Base-Base interactions energy: -132.327
where: short stacking energy: -56.477
Base-Backbone interact. energy: -0.606
local terms energy: -76.343318
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -14.353
flat angles C4'-P-C4' energy: -17.570
flat angles P-C4'-P energy: -12.510
tors. eta vs tors. theta energy: -14.545
Dist. restrs. and SS energy: 3.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -192.499081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.499081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.978297 (E_RNA)
where:
Base-Base interactions energy: -122.822
where: short stacking energy: -53.582
Base-Backbone interact. energy: -0.276
local terms energy: -73.557249
where:
bonds (distance) C4'-P energy: -16.410
bonds (distance) P-C4' energy: -16.166
flat angles C4'-P-C4' energy: -16.595
flat angles P-C4'-P energy: -8.304
tors. eta vs tors. theta energy: -16.082
Dist. restrs. and SS energy: 3.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -206.264598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.264598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.964265 (E_RNA)
where:
Base-Base interactions energy: -128.536
where: short stacking energy: -48.081
Base-Backbone interact. energy: -0.350
local terms energy: -78.078350
where:
bonds (distance) C4'-P energy: -17.274
bonds (distance) P-C4' energy: -19.811
flat angles C4'-P-C4' energy: -15.472
flat angles P-C4'-P energy: -7.484
tors. eta vs tors. theta energy: -18.039
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -186.007723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.007723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.744205 (E_RNA)
where:
Base-Base interactions energy: -128.716
where: short stacking energy: -49.646
Base-Backbone interact. energy: -0.268
local terms energy: -57.760721
where:
bonds (distance) C4'-P energy: -14.964
bonds (distance) P-C4' energy: -19.079
flat angles C4'-P-C4' energy: -3.920
flat angles P-C4'-P energy: -10.988
tors. eta vs tors. theta energy: -8.810
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -204.839755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.839755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.688772 (E_RNA)
where:
Base-Base interactions energy: -139.465
where: short stacking energy: -52.529
Base-Backbone interact. energy: 1.482
local terms energy: -68.951196
where:
bonds (distance) C4'-P energy: -12.790
bonds (distance) P-C4' energy: -14.427
flat angles C4'-P-C4' energy: -16.289
flat angles P-C4'-P energy: -7.056
tors. eta vs tors. theta energy: -18.390
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -148.342674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.342674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.991635 (E_RNA)
where:
Base-Base interactions energy: -95.139
where: short stacking energy: -31.677
Base-Backbone interact. energy: -0.592
local terms energy: -59.261027
where:
bonds (distance) C4'-P energy: -13.507
bonds (distance) P-C4' energy: -11.617
flat angles C4'-P-C4' energy: -19.191
flat angles P-C4'-P energy: -7.766
tors. eta vs tors. theta energy: -7.180
Dist. restrs. and SS energy: 6.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -147.938356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.938356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.644150 (E_RNA)
where:
Base-Base interactions energy: -102.683
where: short stacking energy: -41.832
Base-Backbone interact. energy: -0.102
local terms energy: -54.690306
where:
bonds (distance) C4'-P energy: -16.036
bonds (distance) P-C4' energy: -9.457
flat angles C4'-P-C4' energy: -9.629
flat angles P-C4'-P energy: -10.844
tors. eta vs tors. theta energy: -8.725
Dist. restrs. and SS energy: 6.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.830 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -231.253912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.253912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.312225 (E_RNA)
where:
Base-Base interactions energy: -150.249
where: short stacking energy: -66.305
Base-Backbone interact. energy: -0.243
local terms energy: -82.333708
where:
bonds (distance) C4'-P energy: -15.564
bonds (distance) P-C4' energy: -14.294
flat angles C4'-P-C4' energy: -20.630
flat angles P-C4'-P energy: -13.274
tors. eta vs tors. theta energy: -18.573
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -199.243825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.243825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.241625 (E_RNA)
where:
Base-Base interactions energy: -130.529
where: short stacking energy: -49.589
Base-Backbone interact. energy: -0.129
local terms energy: -69.583714
where:
bonds (distance) C4'-P energy: -10.196
bonds (distance) P-C4' energy: -18.221
flat angles C4'-P-C4' energy: -18.208
flat angles P-C4'-P energy: -8.407
tors. eta vs tors. theta energy: -14.551
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: 3, replica: 1
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -206.734515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.734515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.748843 (E_RNA)
where:
Base-Base interactions energy: -127.834
where: short stacking energy: -46.818
Base-Backbone interact. energy: -0.149
local terms energy: -79.766126
where:
bonds (distance) C4'-P energy: -14.457
bonds (distance) P-C4' energy: -18.681
flat angles C4'-P-C4' energy: -15.766
flat angles P-C4'-P energy: -14.734
tors. eta vs tors. theta energy: -16.128
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: 4, replica: 2
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -205.220401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.220401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.143498 (E_RNA)
where:
Base-Base interactions energy: -131.799
where: short stacking energy: -54.089
Base-Backbone interact. energy: 0.853
local terms energy: -77.197542
where:
bonds (distance) C4'-P energy: -19.457
bonds (distance) P-C4' energy: -19.810
flat angles C4'-P-C4' energy: -11.825
flat angles P-C4'-P energy: -8.127
tors. eta vs tors. theta energy: -17.980
Dist. restrs. and SS energy: 2.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -214.261666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.261666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.777080 (E_RNA)
where:
Base-Base interactions energy: -147.744
where: short stacking energy: -65.377
Base-Backbone interact. energy: -0.488
local terms energy: -67.031062
where:
bonds (distance) C4'-P energy: -13.144
bonds (distance) P-C4' energy: -10.333
flat angles C4'-P-C4' energy: -15.332
flat angles P-C4'-P energy: -8.165
tors. eta vs tors. theta energy: -20.058
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -172.875337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.875337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.657521 (E_RNA)
where:
Base-Base interactions energy: -118.454
where: short stacking energy: -41.313
Base-Backbone interact. energy: -0.175
local terms energy: -57.632460
where:
bonds (distance) C4'-P energy: -11.657
bonds (distance) P-C4' energy: -13.909
flat angles C4'-P-C4' energy: -11.715
flat angles P-C4'-P energy: -12.378
tors. eta vs tors. theta energy: -7.973
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.604 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -154.104087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.104087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.347051 (E_RNA)
where:
Base-Base interactions energy: -107.805
where: short stacking energy: -38.668
Base-Backbone interact. energy: -0.269
local terms energy: -53.272501
where:
bonds (distance) C4'-P energy: -13.160
bonds (distance) P-C4' energy: -8.835
flat angles C4'-P-C4' energy: -13.102
flat angles P-C4'-P energy: -7.775
tors. eta vs tors. theta energy: -10.401
Dist. restrs. and SS energy: 7.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -144.864506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.864506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.438914 (E_RNA)
where:
Base-Base interactions energy: -93.329
where: short stacking energy: -36.776
Base-Backbone interact. energy: -0.103
local terms energy: -56.133600
where:
bonds (distance) C4'-P energy: -7.363
bonds (distance) P-C4' energy: -18.299
flat angles C4'-P-C4' energy: -17.276
flat angles P-C4'-P energy: -5.403
tors. eta vs tors. theta energy: -7.792
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.127 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -232.043371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.043371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.220438 (E_RNA)
where:
Base-Base interactions energy: -148.544
where: short stacking energy: -64.171
Base-Backbone interact. energy: -0.318
local terms energy: -84.249354
where:
bonds (distance) C4'-P energy: -17.290
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -13.406
flat angles P-C4'-P energy: -13.759
tors. eta vs tors. theta energy: -22.029
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -203.516209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.516209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.196269 (E_RNA)
where:
Base-Base interactions energy: -136.963
where: short stacking energy: -48.259
Base-Backbone interact. energy: -0.124
local terms energy: -68.109045
where:
bonds (distance) C4'-P energy: -12.252
bonds (distance) P-C4' energy: -16.218
flat angles C4'-P-C4' energy: -17.648
flat angles P-C4'-P energy: -8.890
tors. eta vs tors. theta energy: -13.102
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -194.668078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.668078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.291936 (E_RNA)
where:
Base-Base interactions energy: -125.282
where: short stacking energy: -52.217
Base-Backbone interact. energy: -0.329
local terms energy: -71.299740
where:
bonds (distance) C4'-P energy: -16.706
bonds (distance) P-C4' energy: -15.356
flat angles C4'-P-C4' energy: -15.379
flat angles P-C4'-P energy: -7.975
tors. eta vs tors. theta energy: -15.883
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -225.100990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.100990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.474659 (E_RNA)
where:
Base-Base interactions energy: -150.106
where: short stacking energy: -67.507
Base-Backbone interact. energy: -0.440
local terms energy: -75.519686
where:
bonds (distance) C4'-P energy: -8.054
bonds (distance) P-C4' energy: -20.784
flat angles C4'-P-C4' energy: -17.952
flat angles P-C4'-P energy: -10.973
tors. eta vs tors. theta energy: -17.757
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -191.178683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.178683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.192012 (E_RNA)
where:
Base-Base interactions energy: -132.435
where: short stacking energy: -47.664
Base-Backbone interact. energy: -0.039
local terms energy: -59.718259
where:
bonds (distance) C4'-P energy: -8.294
bonds (distance) P-C4' energy: -17.564
flat angles C4'-P-C4' energy: -15.723
flat angles P-C4'-P energy: -7.470
tors. eta vs tors. theta energy: -10.668
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: 6, replica: 4
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -174.662710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.662710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.823246 (E_RNA)
where:
Base-Base interactions energy: -116.465
where: short stacking energy: -45.496
Base-Backbone interact. energy: -0.275
local terms energy: -61.083601
where:
bonds (distance) C4'-P energy: -17.762
bonds (distance) P-C4' energy: -11.980
flat angles C4'-P-C4' energy: -14.007
flat angles P-C4'-P energy: -7.827
tors. eta vs tors. theta energy: -9.508
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -178.924531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.924531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.275080 (E_RNA)
where:
Base-Base interactions energy: -125.922
where: short stacking energy: -45.099
Base-Backbone interact. energy: -0.170
local terms energy: -57.334945
where:
bonds (distance) C4'-P energy: -15.948
bonds (distance) P-C4' energy: -15.067
flat angles C4'-P-C4' energy: -7.907
flat angles P-C4'-P energy: -9.327
tors. eta vs tors. theta energy: -9.087
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.153 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -138.141238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.141238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.818975 (E_RNA)
where:
Base-Base interactions energy: -82.328
where: short stacking energy: -36.309
Base-Backbone interact. energy: -0.250
local terms energy: -61.132905
where:
bonds (distance) C4'-P energy: -14.785
bonds (distance) P-C4' energy: -15.404
flat angles C4'-P-C4' energy: -15.768
flat angles P-C4'-P energy: -8.906
tors. eta vs tors. theta energy: -6.270
Dist. restrs. and SS energy: 4.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -238.717255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.717255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.894100 (E_RNA)
where:
Base-Base interactions energy: -158.131
where: short stacking energy: -68.034
Base-Backbone interact. energy: -0.366
local terms energy: -80.613242
where:
bonds (distance) C4'-P energy: -13.527
bonds (distance) P-C4' energy: -17.135
flat angles C4'-P-C4' energy: -18.437
flat angles P-C4'-P energy: -12.010
tors. eta vs tors. theta energy: -19.504
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -197.723596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.723596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.505768 (E_RNA)
where:
Base-Base interactions energy: -135.972
where: short stacking energy: -42.873
Base-Backbone interact. energy: -0.132
local terms energy: -63.591929
where:
bonds (distance) C4'-P energy: -15.088
bonds (distance) P-C4' energy: -12.412
flat angles C4'-P-C4' energy: -17.778
flat angles P-C4'-P energy: -7.452
tors. eta vs tors. theta energy: -10.862
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -221.439777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.439777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.578351 (E_RNA)
where:
Base-Base interactions energy: -149.820
where: short stacking energy: -63.620
Base-Backbone interact. energy: -0.307
local terms energy: -73.116453
where:
bonds (distance) C4'-P energy: -13.669
bonds (distance) P-C4' energy: -17.622
flat angles C4'-P-C4' energy: -14.333
flat angles P-C4'-P energy: -8.802
tors. eta vs tors. theta energy: -18.690
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -192.154472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.154472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.013963 (E_RNA)
where:
Base-Base interactions energy: -126.912
where: short stacking energy: -52.462
Base-Backbone interact. energy: -0.278
local terms energy: -69.824857
where:
bonds (distance) C4'-P energy: -14.302
bonds (distance) P-C4' energy: -13.107
flat angles C4'-P-C4' energy: -19.203
flat angles P-C4'-P energy: -11.030
tors. eta vs tors. theta energy: -12.183
Dist. restrs. and SS energy: 4.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -175.881270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.881270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.707162 (E_RNA)
where:
Base-Base interactions energy: -122.702
where: short stacking energy: -57.206
Base-Backbone interact. energy: -0.301
local terms energy: -57.704826
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -16.621
flat angles C4'-P-C4' energy: -6.830
flat angles P-C4'-P energy: -9.502
tors. eta vs tors. theta energy: -10.646
Dist. restrs. and SS energy: 4.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -164.161793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.161793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.987463 (E_RNA)
where:
Base-Base interactions energy: -109.338
where: short stacking energy: -41.188
Base-Backbone interact. energy: -0.139
local terms energy: -56.510796
where:
bonds (distance) C4'-P energy: -11.537
bonds (distance) P-C4' energy: -8.313
flat angles C4'-P-C4' energy: -16.052
flat angles P-C4'-P energy: -8.898
tors. eta vs tors. theta energy: -11.710
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -181.053917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.053917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.292621 (E_RNA)
where:
Base-Base interactions energy: -123.017
where: short stacking energy: -39.219
Base-Backbone interact. energy: -0.156
local terms energy: -58.810433
where:
bonds (distance) C4'-P energy: -13.901
bonds (distance) P-C4' energy: -15.301
flat angles C4'-P-C4' energy: -9.116
flat angles P-C4'-P energy: -9.212
tors. eta vs tors. theta energy: -11.281
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -158.153375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.153375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.305777 (E_RNA)
where:
Base-Base interactions energy: -105.316
where: short stacking energy: -40.832
Base-Backbone interact. energy: 0.097
local terms energy: -54.087229
where:
bonds (distance) C4'-P energy: -9.962
bonds (distance) P-C4' energy: -12.081
flat angles C4'-P-C4' energy: -15.286
flat angles P-C4'-P energy: -13.315
tors. eta vs tors. theta energy: -3.442
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -240.057739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.057739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.353189 (E_RNA)
where:
Base-Base interactions energy: -154.798
where: short stacking energy: -73.096
Base-Backbone interact. energy: -0.288
local terms energy: -85.473018
where:
bonds (distance) C4'-P energy: -16.072
bonds (distance) P-C4' energy: -19.595
flat angles C4'-P-C4' energy: -15.274
flat angles P-C4'-P energy: -11.507
tors. eta vs tors. theta energy: -23.025
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -225.181418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.181418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.696771 (E_RNA)
where:
Base-Base interactions energy: -153.079
where: short stacking energy: -69.423
Base-Backbone interact. energy: -0.198
local terms energy: -73.067784
where:
bonds (distance) C4'-P energy: -16.977
bonds (distance) P-C4' energy: -16.109
flat angles C4'-P-C4' energy: -15.423
flat angles P-C4'-P energy: -8.123
tors. eta vs tors. theta energy: -16.436
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -207.033744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.033744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.121358 (E_RNA)
where:
Base-Base interactions energy: -142.712
where: short stacking energy: -61.235
Base-Backbone interact. energy: -0.134
local terms energy: -66.275550
where:
bonds (distance) C4'-P energy: -17.368
bonds (distance) P-C4' energy: -16.535
flat angles C4'-P-C4' energy: -11.993
flat angles P-C4'-P energy: -11.384
tors. eta vs tors. theta energy: -8.995
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -198.175305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.175305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.767161 (E_RNA)
where:
Base-Base interactions energy: -135.425
where: short stacking energy: -62.051
Base-Backbone interact. energy: 0.679
local terms energy: -69.022723
where:
bonds (distance) C4'-P energy: -9.951
bonds (distance) P-C4' energy: -14.367
flat angles C4'-P-C4' energy: -17.204
flat angles P-C4'-P energy: -13.448
tors. eta vs tors. theta energy: -14.052
Dist. restrs. and SS energy: 5.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -173.018020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.018020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.899407 (E_RNA)
where:
Base-Base interactions energy: -116.913
where: short stacking energy: -49.962
Base-Backbone interact. energy: -0.005
local terms energy: -62.139473
where:
bonds (distance) C4'-P energy: -13.216
bonds (distance) P-C4' energy: -18.149
flat angles C4'-P-C4' energy: -16.444
flat angles P-C4'-P energy: -2.353
tors. eta vs tors. theta energy: -11.978
Dist. restrs. and SS energy: 3.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -184.710476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.710476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.725060 (E_RNA)
where:
Base-Base interactions energy: -119.407
where: short stacking energy: -42.307
Base-Backbone interact. energy: -0.310
local terms energy: -67.408410
where:
bonds (distance) C4'-P energy: -11.905
bonds (distance) P-C4' energy: -17.445
flat angles C4'-P-C4' energy: -12.091
flat angles P-C4'-P energy: -10.546
tors. eta vs tors. theta energy: -15.423
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -147.007210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.007210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.606356 (E_RNA)
where:
Base-Base interactions energy: -94.764
where: short stacking energy: -36.200
Base-Backbone interact. energy: -0.143
local terms energy: -56.698988
where:
bonds (distance) C4'-P energy: -15.133
bonds (distance) P-C4' energy: -12.240
flat angles C4'-P-C4' energy: -12.519
flat angles P-C4'-P energy: -9.734
tors. eta vs tors. theta energy: -7.073
Dist. restrs. and SS energy: 4.599 (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: 5
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -154.405885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.405885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.616712 (E_RNA)
where:
Base-Base interactions energy: -100.683
where: short stacking energy: -43.102
Base-Backbone interact. energy: -0.228
local terms energy: -57.706068
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -14.194
flat angles C4'-P-C4' energy: -12.517
flat angles P-C4'-P energy: -4.409
tors. eta vs tors. theta energy: -12.359
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: 1, replica: 6
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -232.963736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.963736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.339941 (E_RNA)
where:
Base-Base interactions energy: -152.843
where: short stacking energy: -60.516
Base-Backbone interact. energy: -0.278
local terms energy: -80.368705
where:
bonds (distance) C4'-P energy: -14.848
bonds (distance) P-C4' energy: -16.586
flat angles C4'-P-C4' energy: -19.614
flat angles P-C4'-P energy: -14.001
tors. eta vs tors. theta energy: -15.320
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -225.972421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.972421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.130225 (E_RNA)
where:
Base-Base interactions energy: -157.261
where: short stacking energy: -68.723
Base-Backbone interact. energy: -0.423
local terms energy: -70.612533
where:
bonds (distance) C4'-P energy: -11.375
bonds (distance) P-C4' energy: -15.795
flat angles C4'-P-C4' energy: -14.822
flat angles P-C4'-P energy: -12.187
tors. eta vs tors. theta energy: -16.434
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -213.631309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.631309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.077018 (E_RNA)
where:
Base-Base interactions energy: -142.649
where: short stacking energy: -63.883
Base-Backbone interact. energy: -0.157
local terms energy: -71.716174
where:
bonds (distance) C4'-P energy: -13.893
bonds (distance) P-C4' energy: -15.092
flat angles C4'-P-C4' energy: -16.934
flat angles P-C4'-P energy: -11.453
tors. eta vs tors. theta energy: -14.345
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -197.957918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.957918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.772546 (E_RNA)
where:
Base-Base interactions energy: -126.813
where: short stacking energy: -40.616
Base-Backbone interact. energy: -0.312
local terms energy: -73.648140
where:
bonds (distance) C4'-P energy: -8.526
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -18.105
flat angles P-C4'-P energy: -11.271
tors. eta vs tors. theta energy: -16.497
Dist. restrs. and SS energy: 2.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -177.157744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.157744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.428553 (E_RNA)
where:
Base-Base interactions energy: -126.114
where: short stacking energy: -55.638
Base-Backbone interact. energy: 0.469
local terms energy: -57.750460
where:
bonds (distance) C4'-P energy: -16.741
bonds (distance) P-C4' energy: -10.180
flat angles C4'-P-C4' energy: -15.319
flat angles P-C4'-P energy: -5.221
tors. eta vs tors. theta energy: -10.289
Dist. restrs. and SS energy: 4.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -182.737520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.737520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.729991 (E_RNA)
where:
Base-Base interactions energy: -118.905
where: short stacking energy: -45.095
Base-Backbone interact. energy: 0.071
local terms energy: -66.243488
where:
bonds (distance) C4'-P energy: -14.898
bonds (distance) P-C4' energy: -16.470
flat angles C4'-P-C4' energy: -9.566
flat angles P-C4'-P energy: -9.550
tors. eta vs tors. theta energy: -15.759
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -168.933782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.933782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.435716 (E_RNA)
where:
Base-Base interactions energy: -106.498
where: short stacking energy: -38.865
Base-Backbone interact. energy: -0.394
local terms energy: -63.543453
where:
bonds (distance) C4'-P energy: -7.979
bonds (distance) P-C4' energy: -15.737
flat angles C4'-P-C4' energy: -12.104
flat angles P-C4'-P energy: -13.846
tors. eta vs tors. theta energy: -13.878
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -148.414521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.414521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.880474 (E_RNA)
where:
Base-Base interactions energy: -92.312
where: short stacking energy: -38.934
Base-Backbone interact. energy: -0.296
local terms energy: -62.415341
where:
bonds (distance) C4'-P energy: -13.131
bonds (distance) P-C4' energy: -13.904
flat angles C4'-P-C4' energy: -16.092
flat angles P-C4'-P energy: -7.874
tors. eta vs tors. theta energy: -11.415
Dist. restrs. and SS energy: 5.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -228.195471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.195471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.297671 (E_RNA)
where:
Base-Base interactions energy: -150.711
where: short stacking energy: -63.260
Base-Backbone interact. energy: -0.614
local terms energy: -76.972634
where:
bonds (distance) C4'-P energy: -16.104
bonds (distance) P-C4' energy: -17.048
flat angles C4'-P-C4' energy: -15.231
flat angles P-C4'-P energy: -11.954
tors. eta vs tors. theta energy: -16.636
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -228.407324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.407324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.524384 (E_RNA)
where:
Base-Base interactions energy: -147.860
where: short stacking energy: -67.077
Base-Backbone interact. energy: -0.325
local terms energy: -80.924298
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -17.252
flat angles C4'-P-C4' energy: -14.174
flat angles P-C4'-P energy: -13.478
tors. eta vs tors. theta energy: -18.544
Dist. restrs. and SS energy: 0.117 (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: 51
Temperature: 1.028571
Total energy: -214.830354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.830354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.577224 (E_RNA)
where:
Base-Base interactions energy: -137.033
where: short stacking energy: -60.095
Base-Backbone interact. energy: -0.389
local terms energy: -78.155261
where:
bonds (distance) C4'-P energy: -12.186
bonds (distance) P-C4' energy: -19.437
flat angles C4'-P-C4' energy: -17.833
flat angles P-C4'-P energy: -10.473
tors. eta vs tors. theta energy: -18.225
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -197.915217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.915217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.035604 (E_RNA)
where:
Base-Base interactions energy: -128.987
where: short stacking energy: -43.730
Base-Backbone interact. energy: -0.355
local terms energy: -70.693524
where:
bonds (distance) C4'-P energy: -5.289
bonds (distance) P-C4' energy: -19.355
flat angles C4'-P-C4' energy: -18.574
flat angles P-C4'-P energy: -12.761
tors. eta vs tors. theta energy: -14.715
Dist. restrs. and SS energy: 2.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -164.668367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.668367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.178911 (E_RNA)
where:
Base-Base interactions energy: -101.996
where: short stacking energy: -32.770
Base-Backbone interact. energy: -0.216
local terms energy: -66.967229
where:
bonds (distance) C4'-P energy: -13.730
bonds (distance) P-C4' energy: -18.986
flat angles C4'-P-C4' energy: -12.888
flat angles P-C4'-P energy: -11.351
tors. eta vs tors. theta energy: -10.012
Dist. restrs. and SS energy: 4.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -178.316151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.316151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.289925 (E_RNA)
where:
Base-Base interactions energy: -112.302
where: short stacking energy: -46.351
Base-Backbone interact. energy: -0.171
local terms energy: -70.362622
where:
bonds (distance) C4'-P energy: -7.675
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -16.164
flat angles P-C4'-P energy: -12.549
tors. eta vs tors. theta energy: -13.620
Dist. restrs. and SS energy: 3.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -162.861275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.861275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.260751 (E_RNA)
where:
Base-Base interactions energy: -108.044
where: short stacking energy: -40.176
Base-Backbone interact. energy: 0.050
local terms energy: -56.061682
where:
bonds (distance) C4'-P energy: -10.063
bonds (distance) P-C4' energy: -19.009
flat angles C4'-P-C4' energy: -12.240
flat angles P-C4'-P energy: -3.575
tors. eta vs tors. theta energy: -11.175
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -161.140781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.140781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.834124 (E_RNA)
where:
Base-Base interactions energy: -103.071
where: short stacking energy: -41.400
Base-Backbone interact. energy: -0.247
local terms energy: -62.242678
where:
bonds (distance) C4'-P energy: -12.289
bonds (distance) P-C4' energy: -17.939
flat angles C4'-P-C4' energy: -11.484
flat angles P-C4'-P energy: -8.350
tors. eta vs tors. theta energy: -12.180
Dist. restrs. and SS energy: 3.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -234.332971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.332971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.791836 (E_RNA)
where:
Base-Base interactions energy: -155.206
where: short stacking energy: -65.942
Base-Backbone interact. energy: -0.784
local terms energy: -78.925126
where:
bonds (distance) C4'-P energy: -15.301
bonds (distance) P-C4' energy: -18.120
flat angles C4'-P-C4' energy: -18.670
flat angles P-C4'-P energy: -10.568
tors. eta vs tors. theta energy: -16.267
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -222.323363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.323363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.584621 (E_RNA)
where:
Base-Base interactions energy: -144.834
where: short stacking energy: -63.230
Base-Backbone interact. energy: -0.418
local terms energy: -77.332922
where:
bonds (distance) C4'-P energy: -17.974
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -13.227
flat angles P-C4'-P energy: -8.488
tors. eta vs tors. theta energy: -18.868
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: 3, replica: 1
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -209.646192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.646192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.742015 (E_RNA)
where:
Base-Base interactions energy: -139.268
where: short stacking energy: -57.537
Base-Backbone interact. energy: -0.167
local terms energy: -70.306714
where:
bonds (distance) C4'-P energy: -17.577
bonds (distance) P-C4' energy: -11.355
flat angles C4'-P-C4' energy: -14.322
flat angles P-C4'-P energy: -11.462
tors. eta vs tors. theta energy: -15.590
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: 4, replica: 7
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -206.932175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.932175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.841419 (E_RNA)
where:
Base-Base interactions energy: -142.662
where: short stacking energy: -61.436
Base-Backbone interact. energy: -0.022
local terms energy: -66.627311
where:
bonds (distance) C4'-P energy: -10.261
bonds (distance) P-C4' energy: -20.551
flat angles C4'-P-C4' energy: -9.283
flat angles P-C4'-P energy: -12.757
tors. eta vs tors. theta energy: -13.776
Dist. restrs. and SS energy: 1.909 (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: 3
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -176.480609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.480609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.287241 (E_RNA)
where:
Base-Base interactions energy: -117.254
where: short stacking energy: -48.545
Base-Backbone interact. energy: -0.014
local terms energy: -60.377761
where:
bonds (distance) C4'-P energy: -14.297
bonds (distance) P-C4' energy: -16.259
flat angles C4'-P-C4' energy: -9.351
flat angles P-C4'-P energy: -9.546
tors. eta vs tors. theta energy: -10.924
Dist. restrs. and SS energy: 0.807 (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: 4
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -159.864072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.864072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.974401 (E_RNA)
where:
Base-Base interactions energy: -101.877
where: short stacking energy: -37.912
Base-Backbone interact. energy: -0.333
local terms energy: -60.764773
where:
bonds (distance) C4'-P energy: -15.303
bonds (distance) P-C4' energy: -12.637
flat angles C4'-P-C4' energy: -16.542
flat angles P-C4'-P energy: -6.102
tors. eta vs tors. theta energy: -10.181
Dist. restrs. and SS energy: 3.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -141.198945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.198945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.201564 (E_RNA)
where:
Base-Base interactions energy: -92.406
where: short stacking energy: -36.110
Base-Backbone interact. energy: 0.168
local terms energy: -57.096750
where:
bonds (distance) C4'-P energy: -17.709
bonds (distance) P-C4' energy: -16.211
flat angles C4'-P-C4' energy: -8.291
flat angles P-C4'-P energy: -8.257
tors. eta vs tors. theta energy: -6.628
Dist. restrs. and SS energy: 6.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -147.178382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.178382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.788528 (E_RNA)
where:
Base-Base interactions energy: -95.707
where: short stacking energy: -44.174
Base-Backbone interact. energy: -0.148
local terms energy: -52.933905
where:
bonds (distance) C4'-P energy: -2.886
bonds (distance) P-C4' energy: -12.507
flat angles C4'-P-C4' energy: -15.401
flat angles P-C4'-P energy: -10.927
tors. eta vs tors. theta energy: -11.213
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -235.284069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.284069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.312428 (E_RNA)
where:
Base-Base interactions energy: -152.896
where: short stacking energy: -65.443
Base-Backbone interact. energy: -0.557
local terms energy: -82.925979
where:
bonds (distance) C4'-P energy: -16.737
bonds (distance) P-C4' energy: -17.098
flat angles C4'-P-C4' energy: -19.044
flat angles P-C4'-P energy: -12.283
tors. eta vs tors. theta energy: -17.764
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -228.806646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.806646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.094161 (E_RNA)
where:
Base-Base interactions energy: -146.909
where: short stacking energy: -59.916
Base-Backbone interact. energy: -0.322
local terms energy: -81.862882
where:
bonds (distance) C4'-P energy: -17.480
bonds (distance) P-C4' energy: -14.751
flat angles C4'-P-C4' energy: -17.727
flat angles P-C4'-P energy: -14.336
tors. eta vs tors. theta energy: -17.569
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: 3, replica: 1
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -214.637245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.637245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.062726 (E_RNA)
where:
Base-Base interactions energy: -142.206
where: short stacking energy: -57.603
Base-Backbone interact. energy: -0.258
local terms energy: -72.598158
where:
bonds (distance) C4'-P energy: -14.365
bonds (distance) P-C4' energy: -16.752
flat angles C4'-P-C4' energy: -14.247
flat angles P-C4'-P energy: -9.157
tors. eta vs tors. theta energy: -18.078
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -195.327493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.327493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.831601 (E_RNA)
where:
Base-Base interactions energy: -126.214
where: short stacking energy: -55.591
Base-Backbone interact. energy: -0.062
local terms energy: -72.482482
where:
bonds (distance) C4'-P energy: -15.597
bonds (distance) P-C4' energy: -17.949
flat angles C4'-P-C4' energy: -10.053
flat angles P-C4'-P energy: -10.614
tors. eta vs tors. theta energy: -18.269
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -184.131114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.131114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.014542 (E_RNA)
where:
Base-Base interactions energy: -123.431
where: short stacking energy: -47.666
Base-Backbone interact. energy: -0.156
local terms energy: -65.427600
where:
bonds (distance) C4'-P energy: -13.292
bonds (distance) P-C4' energy: -17.022
flat angles C4'-P-C4' energy: -13.088
flat angles P-C4'-P energy: -8.224
tors. eta vs tors. theta energy: -13.801
Dist. restrs. and SS energy: 4.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -145.707742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.707742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.923237 (E_RNA)
where:
Base-Base interactions energy: -91.487
where: short stacking energy: -36.528
Base-Backbone interact. energy: -0.515
local terms energy: -61.534717
where:
bonds (distance) C4'-P energy: -15.308
bonds (distance) P-C4' energy: -16.839
flat angles C4'-P-C4' energy: -11.686
flat angles P-C4'-P energy: -5.254
tors. eta vs tors. theta energy: -12.448
Dist. restrs. and SS energy: 6.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -129.326230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.326230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.289910 (E_RNA)
where:
Base-Base interactions energy: -89.118
where: short stacking energy: -39.503
Base-Backbone interact. energy: 0.779
local terms energy: -49.951244
where:
bonds (distance) C4'-P energy: -14.099
bonds (distance) P-C4' energy: -12.812
flat angles C4'-P-C4' energy: -6.333
flat angles P-C4'-P energy: -7.011
tors. eta vs tors. theta energy: -9.696
Dist. restrs. and SS energy: 8.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -147.936170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.936170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.887402 (E_RNA)
where:
Base-Base interactions energy: -95.719
where: short stacking energy: -38.591
Base-Backbone interact. energy: -0.489
local terms energy: -56.678437
where:
bonds (distance) C4'-P energy: -9.228
bonds (distance) P-C4' energy: -14.807
flat angles C4'-P-C4' energy: -15.768
flat angles P-C4'-P energy: -5.260
tors. eta vs tors. theta energy: -11.614
Dist. restrs. and SS energy: 4.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -233.991966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.991966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.143208 (E_RNA)
where:
Base-Base interactions energy: -152.879
where: short stacking energy: -68.350
Base-Backbone interact. energy: -0.628
local terms energy: -81.462153
where:
bonds (distance) C4'-P energy: -16.964
bonds (distance) P-C4' energy: -13.846
flat angles C4'-P-C4' energy: -18.877
flat angles P-C4'-P energy: -15.266
tors. eta vs tors. theta energy: -16.508
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -239.338172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.338172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.423203 (E_RNA)
where:
Base-Base interactions energy: -157.416
where: short stacking energy: -69.926
Base-Backbone interact. energy: -0.260
local terms energy: -81.747512
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -16.828
flat angles C4'-P-C4' energy: -18.145
flat angles P-C4'-P energy: -11.711
tors. eta vs tors. theta energy: -18.991
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -210.956071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.956071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.130856 (E_RNA)
where:
Base-Base interactions energy: -136.306
where: short stacking energy: -55.258
Base-Backbone interact. energy: -0.014
local terms energy: -74.811308
where:
bonds (distance) C4'-P energy: -9.707
bonds (distance) P-C4' energy: -16.984
flat angles C4'-P-C4' energy: -17.414
flat angles P-C4'-P energy: -12.840
tors. eta vs tors. theta energy: -17.866
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: 1
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -222.835196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.835196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.615542 (E_RNA)
where:
Base-Base interactions energy: -141.414
where: short stacking energy: -62.643
Base-Backbone interact. energy: -0.225
local terms energy: -81.976651
where:
bonds (distance) C4'-P energy: -17.231
bonds (distance) P-C4' energy: -18.163
flat angles C4'-P-C4' energy: -14.962
flat angles P-C4'-P energy: -12.747
tors. eta vs tors. theta energy: -18.873
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: 5, replica: 7
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -169.349101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.349101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.784985 (E_RNA)
where:
Base-Base interactions energy: -119.495
where: short stacking energy: -49.975
Base-Backbone interact. energy: 0.688
local terms energy: -55.325606
where:
bonds (distance) C4'-P energy: -16.678
bonds (distance) P-C4' energy: -11.809
flat angles C4'-P-C4' energy: -11.074
flat angles P-C4'-P energy: -2.669
tors. eta vs tors. theta energy: -13.095
Dist. restrs. and SS energy: 4.436 (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: 5
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -138.304261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.304261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.433917 (E_RNA)
where:
Base-Base interactions energy: -86.113
where: short stacking energy: -42.837
Base-Backbone interact. energy: 0.165
local terms energy: -59.486029
where:
bonds (distance) C4'-P energy: -12.000
bonds (distance) P-C4' energy: -18.009
flat angles C4'-P-C4' energy: -9.441
flat angles P-C4'-P energy: -12.146
tors. eta vs tors. theta energy: -7.890
Dist. restrs. and SS energy: 7.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -136.869192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.869192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.197818 (E_RNA)
where:
Base-Base interactions energy: -87.985
where: short stacking energy: -30.242
Base-Backbone interact. energy: -0.341
local terms energy: -53.871769
where:
bonds (distance) C4'-P energy: -12.515
bonds (distance) P-C4' energy: -11.014
flat angles C4'-P-C4' energy: -13.932
flat angles P-C4'-P energy: -7.154
tors. eta vs tors. theta energy: -9.257
Dist. restrs. and SS energy: 5.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -145.373518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.373518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.805266 (E_RNA)
where:
Base-Base interactions energy: -87.704
where: short stacking energy: -35.450
Base-Backbone interact. energy: 0.078
local terms energy: -62.179692
where:
bonds (distance) C4'-P energy: -6.311
bonds (distance) P-C4' energy: -17.429
flat angles C4'-P-C4' energy: -15.383
flat angles P-C4'-P energy: -11.067
tors. eta vs tors. theta energy: -11.990
Dist. restrs. and SS energy: 4.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -237.951833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.951833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.176373 (E_RNA)
where:
Base-Base interactions energy: -158.382
where: short stacking energy: -69.727
Base-Backbone interact. energy: -0.104
local terms energy: -79.690775
where:
bonds (distance) C4'-P energy: -12.426
bonds (distance) P-C4' energy: -18.141
flat angles C4'-P-C4' energy: -16.195
flat angles P-C4'-P energy: -13.973
tors. eta vs tors. theta energy: -18.956
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: 8
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -232.788246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.788246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.069756 (E_RNA)
where:
Base-Base interactions energy: -151.660
where: short stacking energy: -68.620
Base-Backbone interact. energy: -0.195
local terms energy: -81.313622
where:
bonds (distance) C4'-P energy: -13.834
bonds (distance) P-C4' energy: -19.767
flat angles C4'-P-C4' energy: -16.199
flat angles P-C4'-P energy: -9.759
tors. eta vs tors. theta energy: -21.754
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -203.861988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.861988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.650799 (E_RNA)
where:
Base-Base interactions energy: -135.506
where: short stacking energy: -53.194
Base-Backbone interact. energy: -0.183
local terms energy: -70.192685
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -11.137
flat angles C4'-P-C4' energy: -13.077
flat angles P-C4'-P energy: -13.670
tors. eta vs tors. theta energy: -15.611
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -175.538838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.538838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.522518 (E_RNA)
where:
Base-Base interactions energy: -115.939
where: short stacking energy: -45.503
Base-Backbone interact. energy: 0.659
local terms energy: -64.649671
where:
bonds (distance) C4'-P energy: -16.190
bonds (distance) P-C4' energy: -11.335
flat angles C4'-P-C4' energy: -17.155
flat angles P-C4'-P energy: -10.782
tors. eta vs tors. theta energy: -9.188
Dist. restrs. and SS energy: 3.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -204.623513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.623513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.950948 (E_RNA)
where:
Base-Base interactions energy: -128.191
where: short stacking energy: -49.065
Base-Backbone interact. energy: -0.238
local terms energy: -76.522524
where:
bonds (distance) C4'-P energy: -17.062
bonds (distance) P-C4' energy: -17.141
flat angles C4'-P-C4' energy: -14.646
flat angles P-C4'-P energy: -7.329
tors. eta vs tors. theta energy: -20.344
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: 6, replica: 5
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -143.609450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.609450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.312372 (E_RNA)
where:
Base-Base interactions energy: -90.661
where: short stacking energy: -47.542
Base-Backbone interact. energy: 0.184
local terms energy: -61.835125
where:
bonds (distance) C4'-P energy: -16.476
bonds (distance) P-C4' energy: -12.611
flat angles C4'-P-C4' energy: -12.649
flat angles P-C4'-P energy: -11.562
tors. eta vs tors. theta energy: -8.538
Dist. restrs. and SS energy: 8.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -142.026695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.026695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.190461 (E_RNA)
where:
Base-Base interactions energy: -89.737
where: short stacking energy: -31.433
Base-Backbone interact. energy: -0.170
local terms energy: -57.283647
where:
bonds (distance) C4'-P energy: -11.433
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -12.978
flat angles P-C4'-P energy: -7.494
tors. eta vs tors. theta energy: -7.462
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: 4
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -159.666061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.666061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.535270 (E_RNA)
where:
Base-Base interactions energy: -113.760
where: short stacking energy: -40.338
Base-Backbone interact. energy: 0.120
local terms energy: -48.895996
where:
bonds (distance) C4'-P energy: -12.858
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -11.631
flat angles P-C4'-P energy: -1.423
tors. eta vs tors. theta energy: -7.568
Dist. restrs. and SS energy: 2.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -231.619009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.619009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.646271 (E_RNA)
where:
Base-Base interactions energy: -152.523
where: short stacking energy: -66.753
Base-Backbone interact. energy: 1.586
local terms energy: -81.761417
where:
bonds (distance) C4'-P energy: -16.799
bonds (distance) P-C4' energy: -18.563
flat angles C4'-P-C4' energy: -15.771
flat angles P-C4'-P energy: -14.141
tors. eta vs tors. theta energy: -16.488
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -236.245554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.245554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.258752 (E_RNA)
where:
Base-Base interactions energy: -155.154
where: short stacking energy: -63.974
Base-Backbone interact. energy: -0.822
local terms energy: -81.493915
where:
bonds (distance) C4'-P energy: -15.457
bonds (distance) P-C4' energy: -19.657
flat angles C4'-P-C4' energy: -15.686
flat angles P-C4'-P energy: -9.035
tors. eta vs tors. theta energy: -21.659
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -215.347152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.347152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.772894 (E_RNA)
where:
Base-Base interactions energy: -139.240
where: short stacking energy: -57.983
Base-Backbone interact. energy: -0.097
local terms energy: -76.435304
where:
bonds (distance) C4'-P energy: -17.067
bonds (distance) P-C4' energy: -18.151
flat angles C4'-P-C4' energy: -12.583
flat angles P-C4'-P energy: -11.693
tors. eta vs tors. theta energy: -16.942
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: 4, replica: 7
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -192.979325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.979325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.345953 (E_RNA)
where:
Base-Base interactions energy: -127.308
where: short stacking energy: -55.544
Base-Backbone interact. energy: -0.018
local terms energy: -72.508673
where:
bonds (distance) C4'-P energy: -12.878
bonds (distance) P-C4' energy: -19.211
flat angles C4'-P-C4' energy: -15.082
flat angles P-C4'-P energy: -10.599
tors. eta vs tors. theta energy: -14.739
Dist. restrs. and SS energy: 3.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.488 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -208.261846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.261846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.308303 (E_RNA)
where:
Base-Base interactions energy: -135.327
where: short stacking energy: -56.279
Base-Backbone interact. energy: 1.364
local terms energy: -74.359023
where:
bonds (distance) C4'-P energy: -13.808
bonds (distance) P-C4' energy: -16.843
flat angles C4'-P-C4' energy: -15.525
flat angles P-C4'-P energy: -9.801
tors. eta vs tors. theta energy: -18.383
Dist. restrs. and SS energy: 0.046 (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: 5
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -135.129266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.129266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.438724 (E_RNA)
where:
Base-Base interactions energy: -85.440
where: short stacking energy: -33.416
Base-Backbone interact. energy: 0.209
local terms energy: -55.207039
where:
bonds (distance) C4'-P energy: -12.233
bonds (distance) P-C4' energy: -11.127
flat angles C4'-P-C4' energy: -14.326
flat angles P-C4'-P energy: -10.091
tors. eta vs tors. theta energy: -7.430
Dist. restrs. and SS energy: 5.309 (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: 2
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -159.444186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.444186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.064348 (E_RNA)
where:
Base-Base interactions energy: -106.679
where: short stacking energy: -36.616
Base-Backbone interact. energy: -0.015
local terms energy: -57.369977
where:
bonds (distance) C4'-P energy: -8.672
bonds (distance) P-C4' energy: -18.211
flat angles C4'-P-C4' energy: -13.450
flat angles P-C4'-P energy: -7.776
tors. eta vs tors. theta energy: -9.261
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: 4
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -140.089757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.089757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.788525 (E_RNA)
where:
Base-Base interactions energy: -91.382
where: short stacking energy: -30.492
Base-Backbone interact. energy: -0.833
local terms energy: -53.573254
where:
bonds (distance) C4'-P energy: -16.002
bonds (distance) P-C4' energy: -14.147
flat angles C4'-P-C4' energy: -9.651
flat angles P-C4'-P energy: -6.276
tors. eta vs tors. theta energy: -7.497
Dist. restrs. and SS energy: 5.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -234.474354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.474354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.005329 (E_RNA)
where:
Base-Base interactions energy: -152.241
where: short stacking energy: -66.236
Base-Backbone interact. energy: 0.156
local terms energy: -84.882559
where:
bonds (distance) C4'-P energy: -13.174
bonds (distance) P-C4' energy: -21.645
flat angles C4'-P-C4' energy: -17.969
flat angles P-C4'-P energy: -14.465
tors. eta vs tors. theta energy: -17.630
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -234.316976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.316976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.596644 (E_RNA)
where:
Base-Base interactions energy: -155.195
where: short stacking energy: -67.893
Base-Backbone interact. energy: -0.451
local terms energy: -79.673017
where:
bonds (distance) C4'-P energy: -14.679
bonds (distance) P-C4' energy: -15.024
flat angles C4'-P-C4' energy: -17.118
flat angles P-C4'-P energy: -11.642
tors. eta vs tors. theta energy: -21.211
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -205.080183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.080183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.625836 (E_RNA)
where:
Base-Base interactions energy: -132.118
where: short stacking energy: -54.974
Base-Backbone interact. energy: -0.211
local terms energy: -73.296827
where:
bonds (distance) C4'-P energy: -16.095
bonds (distance) P-C4' energy: -16.218
flat angles C4'-P-C4' energy: -16.184
flat angles P-C4'-P energy: -11.577
tors. eta vs tors. theta energy: -13.224
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -213.084201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.084201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.440829 (E_RNA)
where:
Base-Base interactions energy: -141.036
where: short stacking energy: -60.675
Base-Backbone interact. energy: -0.222
local terms energy: -72.696039
where:
bonds (distance) C4'-P energy: -14.977
bonds (distance) P-C4' energy: -15.765
flat angles C4'-P-C4' energy: -15.454
flat angles P-C4'-P energy: -5.648
tors. eta vs tors. theta energy: -20.852
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -175.926194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.926194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.836151 (E_RNA)
where:
Base-Base interactions energy: -115.620
where: short stacking energy: -51.043
Base-Backbone interact. energy: -0.089
local terms energy: -70.187751
where:
bonds (distance) C4'-P energy: -12.020
bonds (distance) P-C4' energy: -19.449
flat angles C4'-P-C4' energy: -15.849
flat angles P-C4'-P energy: -11.060
tors. eta vs tors. theta energy: -11.810
Dist. restrs. and SS energy: 7.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -181.144643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.144643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.227941 (E_RNA)
where:
Base-Base interactions energy: -113.688
where: short stacking energy: -38.630
Base-Backbone interact. energy: -0.278
local terms energy: -70.262338
where:
bonds (distance) C4'-P energy: -14.265
bonds (distance) P-C4' energy: -16.113
flat angles C4'-P-C4' energy: -18.301
flat angles P-C4'-P energy: -7.879
tors. eta vs tors. theta energy: -13.705
Dist. restrs. and SS energy: 3.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -128.605094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.605094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.823388 (E_RNA)
where:
Base-Base interactions energy: -89.581
where: short stacking energy: -33.439
Base-Backbone interact. energy: 0.263
local terms energy: -43.504678
where:
bonds (distance) C4'-P energy: -10.436
bonds (distance) P-C4' energy: -11.862
flat angles C4'-P-C4' energy: -13.465
flat angles P-C4'-P energy: -3.618
tors. eta vs tors. theta energy: -4.124
Dist. restrs. and SS energy: 4.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -146.782728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.782728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.876239 (E_RNA)
where:
Base-Base interactions energy: -93.234
where: short stacking energy: -30.885
Base-Backbone interact. energy: 0.310
local terms energy: -57.952322
where:
bonds (distance) C4'-P energy: -17.602
bonds (distance) P-C4' energy: -18.115
flat angles C4'-P-C4' energy: -3.461
flat angles P-C4'-P energy: -9.336
tors. eta vs tors. theta energy: -9.438
Dist. restrs. and SS energy: 4.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -239.183797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.183797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.616808 (E_RNA)
where:
Base-Base interactions energy: -156.677
where: short stacking energy: -68.113
Base-Backbone interact. energy: -0.433
local terms energy: -82.764403
where:
bonds (distance) C4'-P energy: -17.647
bonds (distance) P-C4' energy: -17.198
flat angles C4'-P-C4' energy: -12.996
flat angles P-C4'-P energy: -13.460
tors. eta vs tors. theta energy: -21.463
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -223.746202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.746202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.323829 (E_RNA)
where:
Base-Base interactions energy: -148.808
where: short stacking energy: -65.279
Base-Backbone interact. energy: -0.721
local terms energy: -76.409897
where:
bonds (distance) C4'-P energy: -18.802
bonds (distance) P-C4' energy: -17.097
flat angles C4'-P-C4' energy: -13.812
flat angles P-C4'-P energy: -10.538
tors. eta vs tors. theta energy: -16.161
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -208.973013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.973013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.642803 (E_RNA)
where:
Base-Base interactions energy: -145.056
where: short stacking energy: -60.367
Base-Backbone interact. energy: -0.393
local terms energy: -65.455146
where:
bonds (distance) C4'-P energy: -11.788
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -11.543
flat angles P-C4'-P energy: -10.265
tors. eta vs tors. theta energy: -14.513
Dist. restrs. and SS energy: 0.670 (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: 3
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -193.844216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.844216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.335659 (E_RNA)
where:
Base-Base interactions energy: -124.617
where: short stacking energy: -53.288
Base-Backbone interact. energy: -0.156
local terms energy: -70.449826
where:
bonds (distance) C4'-P energy: -20.569
bonds (distance) P-C4' energy: -11.207
flat angles C4'-P-C4' energy: -13.569
flat angles P-C4'-P energy: -13.806
tors. eta vs tors. theta energy: -11.297
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -177.143342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.143342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.764876 (E_RNA)
where:
Base-Base interactions energy: -114.752
where: short stacking energy: -46.394
Base-Backbone interact. energy: -0.105
local terms energy: -65.337155
where:
bonds (distance) C4'-P energy: -4.639
bonds (distance) P-C4' energy: -18.482
flat angles C4'-P-C4' energy: -12.578
flat angles P-C4'-P energy: -13.298
tors. eta vs tors. theta energy: -16.340
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -160.594622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.594622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.496390 (E_RNA)
where:
Base-Base interactions energy: -103.762
where: short stacking energy: -37.515
Base-Backbone interact. energy: 0.762
local terms energy: -59.496154
where:
bonds (distance) C4'-P energy: -11.545
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -16.661
flat angles P-C4'-P energy: -5.548
tors. eta vs tors. theta energy: -7.797
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -185.215978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.215978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.071397 (E_RNA)
where:
Base-Base interactions energy: -120.044
where: short stacking energy: -43.054
Base-Backbone interact. energy: -0.264
local terms energy: -70.658152
where:
bonds (distance) C4'-P energy: -10.266
bonds (distance) P-C4' energy: -20.278
flat angles C4'-P-C4' energy: -16.725
flat angles P-C4'-P energy: -10.963
tors. eta vs tors. theta energy: -12.426
Dist. restrs. and SS energy: 4.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -131.711812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.711812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.648422 (E_RNA)
where:
Base-Base interactions energy: -81.329
where: short stacking energy: -27.541
Base-Backbone interact. energy: -0.454
local terms energy: -57.865739
where:
bonds (distance) C4'-P energy: -17.950
bonds (distance) P-C4' energy: -12.160
flat angles C4'-P-C4' energy: -16.869
flat angles P-C4'-P energy: -7.759
tors. eta vs tors. theta energy: -3.129
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: 8
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -248.204315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.204315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.333962 (E_RNA)
where:
Base-Base interactions energy: -162.937
where: short stacking energy: -75.325
Base-Backbone interact. energy: -0.437
local terms energy: -86.693947
where:
bonds (distance) C4'-P energy: -18.321
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -16.922
flat angles P-C4'-P energy: -11.806
tors. eta vs tors. theta energy: -20.804
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -213.780774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.780774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.810786 (E_RNA)
where:
Base-Base interactions energy: -143.165
where: short stacking energy: -59.730
Base-Backbone interact. energy: 0.161
local terms energy: -72.755925
where:
bonds (distance) C4'-P energy: -16.119
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -13.367
flat angles P-C4'-P energy: -13.784
tors. eta vs tors. theta energy: -13.661
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -213.988813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.988813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.600609 (E_RNA)
where:
Base-Base interactions energy: -138.157
where: short stacking energy: -53.560
Base-Backbone interact. energy: -0.238
local terms energy: -76.899428
where:
bonds (distance) C4'-P energy: -15.702
bonds (distance) P-C4' energy: -16.166
flat angles C4'-P-C4' energy: -17.069
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -15.113
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -185.979171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.979171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.793279 (E_RNA)
where:
Base-Base interactions energy: -116.163
where: short stacking energy: -45.829
Base-Backbone interact. energy: -0.036
local terms energy: -72.116541
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -19.150
flat angles C4'-P-C4' energy: -18.094
flat angles P-C4'-P energy: -9.026
tors. eta vs tors. theta energy: -8.828
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -172.330686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.330686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.936569 (E_RNA)
where:
Base-Base interactions energy: -122.683
where: short stacking energy: -52.614
Base-Backbone interact. energy: -0.174
local terms energy: -55.283313
where:
bonds (distance) C4'-P energy: -13.782
bonds (distance) P-C4' energy: -14.489
flat angles C4'-P-C4' energy: -11.233
flat angles P-C4'-P energy: -3.236
tors. eta vs tors. theta energy: -12.543
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -148.333339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.333339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.050073 (E_RNA)
where:
Base-Base interactions energy: -98.002
where: short stacking energy: -39.748
Base-Backbone interact. energy: -0.230
local terms energy: -55.818315
where:
bonds (distance) C4'-P energy: -9.325
bonds (distance) P-C4' energy: -14.459
flat angles C4'-P-C4' energy: -14.129
flat angles P-C4'-P energy: -9.808
tors. eta vs tors. theta energy: -8.097
Dist. restrs. and SS energy: 5.717 (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: 4
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -161.268871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.268871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.394056 (E_RNA)
where:
Base-Base interactions energy: -99.244
where: short stacking energy: -32.479
Base-Backbone interact. energy: -0.110
local terms energy: -69.039121
where:
bonds (distance) C4'-P energy: -18.081
bonds (distance) P-C4' energy: -13.665
flat angles C4'-P-C4' energy: -17.900
flat angles P-C4'-P energy: -9.999
tors. eta vs tors. theta energy: -9.394
Dist. restrs. and SS energy: 7.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -132.954787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.954787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.596719 (E_RNA)
where:
Base-Base interactions energy: -81.944
where: short stacking energy: -33.155
Base-Backbone interact. energy: -0.654
local terms energy: -58.998336
where:
bonds (distance) C4'-P energy: -15.836
bonds (distance) P-C4' energy: -10.879
flat angles C4'-P-C4' energy: -16.639
flat angles P-C4'-P energy: -8.589
tors. eta vs tors. theta energy: -7.056
Dist. restrs. and SS energy: 8.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -232.051256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.051256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.204180 (E_RNA)
where:
Base-Base interactions energy: -149.014
where: short stacking energy: -68.228
Base-Backbone interact. energy: -0.304
local terms energy: -82.885512
where:
bonds (distance) C4'-P energy: -13.876
bonds (distance) P-C4' energy: -19.400
flat angles C4'-P-C4' energy: -18.681
flat angles P-C4'-P energy: -10.302
tors. eta vs tors. theta energy: -20.627
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -234.059675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.059675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.172943 (E_RNA)
where:
Base-Base interactions energy: -159.779
where: short stacking energy: -72.431
Base-Backbone interact. energy: -0.366
local terms energy: -74.027803
where:
bonds (distance) C4'-P energy: -10.238
bonds (distance) P-C4' energy: -16.208
flat angles C4'-P-C4' energy: -15.262
flat angles P-C4'-P energy: -10.398
tors. eta vs tors. theta energy: -21.921
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: 3, replica: 6
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -227.928496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.928496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.206370 (E_RNA)
where:
Base-Base interactions energy: -150.794
where: short stacking energy: -64.082
Base-Backbone interact. energy: -0.645
local terms energy: -76.792368
where:
bonds (distance) C4'-P energy: -15.171
bonds (distance) P-C4' energy: -17.601
flat angles C4'-P-C4' energy: -14.315
flat angles P-C4'-P energy: -10.611
tors. eta vs tors. theta energy: -19.094
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -199.712751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.712751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.498033 (E_RNA)
where:
Base-Base interactions energy: -136.535
where: short stacking energy: -60.459
Base-Backbone interact. energy: -0.128
local terms energy: -64.059791
where:
bonds (distance) C4'-P energy: -11.867
bonds (distance) P-C4' energy: -19.217
flat angles C4'-P-C4' energy: -13.921
flat angles P-C4'-P energy: -7.778
tors. eta vs tors. theta energy: -11.277
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 60
Temperature: 1.157143
Total energy: -158.450536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.450536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.792787 (E_RNA)
where:
Base-Base interactions energy: -103.400
where: short stacking energy: -34.546
Base-Backbone interact. energy: -0.190
local terms energy: -58.203569
where:
bonds (distance) C4'-P energy: -12.102
bonds (distance) P-C4' energy: -14.972
flat angles C4'-P-C4' energy: -17.112
flat angles P-C4'-P energy: -4.280
tors. eta vs tors. theta energy: -9.737
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: 6, replica: 2
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -168.358191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.358191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.714295 (E_RNA)
where:
Base-Base interactions energy: -112.612
where: short stacking energy: -35.382
Base-Backbone interact. energy: -0.577
local terms energy: -57.524577
where:
bonds (distance) C4'-P energy: -16.532
bonds (distance) P-C4' energy: -14.945
flat angles C4'-P-C4' energy: -9.698
flat angles P-C4'-P energy: -5.036
tors. eta vs tors. theta energy: -11.313
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -150.923058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.923058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.338890 (E_RNA)
where:
Base-Base interactions energy: -104.499
where: short stacking energy: -34.934
Base-Backbone interact. energy: -0.233
local terms energy: -49.606725
where:
bonds (distance) C4'-P energy: -15.017
bonds (distance) P-C4' energy: -9.225
flat angles C4'-P-C4' energy: -10.992
flat angles P-C4'-P energy: -9.218
tors. eta vs tors. theta energy: -5.155
Dist. restrs. and SS energy: 3.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -139.079161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.079161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.356321 (E_RNA)
where:
Base-Base interactions energy: -89.512
where: short stacking energy: -36.019
Base-Backbone interact. energy: -0.277
local terms energy: -53.566930
where:
bonds (distance) C4'-P energy: -14.373
bonds (distance) P-C4' energy: -16.530
flat angles C4'-P-C4' energy: -12.870
flat angles P-C4'-P energy: -3.341
tors. eta vs tors. theta energy: -6.454
Dist. restrs. and SS energy: 4.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -236.213353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.213353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.250523 (E_RNA)
where:
Base-Base interactions energy: -147.833
where: short stacking energy: -65.492
Base-Backbone interact. energy: -0.085
local terms energy: -88.332751
where:
bonds (distance) C4'-P energy: -14.450
bonds (distance) P-C4' energy: -19.793
flat angles C4'-P-C4' energy: -18.947
flat angles P-C4'-P energy: -14.393
tors. eta vs tors. theta energy: -20.750
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -228.802931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.802931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.005182 (E_RNA)
where:
Base-Base interactions energy: -153.170
where: short stacking energy: -68.299
Base-Backbone interact. energy: -0.365
local terms energy: -75.470866
where:
bonds (distance) C4'-P energy: -12.268
bonds (distance) P-C4' energy: -19.259
flat angles C4'-P-C4' energy: -17.935
flat angles P-C4'-P energy: -8.579
tors. eta vs tors. theta energy: -17.429
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: 3, replica: 8
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -232.200999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.200999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.391044 (E_RNA)
where:
Base-Base interactions energy: -151.160
where: short stacking energy: -62.646
Base-Backbone interact. energy: -0.293
local terms energy: -81.060935
where:
bonds (distance) C4'-P energy: -17.498
bonds (distance) P-C4' energy: -16.086
flat angles C4'-P-C4' energy: -17.349
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: -19.079
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -184.665884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.665884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.864022 (E_RNA)
where:
Base-Base interactions energy: -117.925
where: short stacking energy: -39.748
Base-Backbone interact. energy: -0.466
local terms energy: -68.027249
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -17.965
flat angles C4'-P-C4' energy: -12.376
flat angles P-C4'-P energy: -12.824
tors. eta vs tors. theta energy: -10.730
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -174.562971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.562971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.503379 (E_RNA)
where:
Base-Base interactions energy: -109.603
where: short stacking energy: -31.899
Base-Backbone interact. energy: -0.124
local terms energy: -66.994452
where:
bonds (distance) C4'-P energy: -14.754
bonds (distance) P-C4' energy: -17.755
flat angles C4'-P-C4' energy: -9.829
flat angles P-C4'-P energy: -10.102
tors. eta vs tors. theta energy: -14.554
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -178.268651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.268651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.044988 (E_RNA)
where:
Base-Base interactions energy: -118.199
where: short stacking energy: -52.045
Base-Backbone interact. energy: 1.031
local terms energy: -63.877082
where:
bonds (distance) C4'-P energy: -12.569
bonds (distance) P-C4' energy: -17.150
flat angles C4'-P-C4' energy: -14.070
flat angles P-C4'-P energy: -9.701
tors. eta vs tors. theta energy: -10.387
Dist. restrs. and SS energy: 2.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -141.075993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.075993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.373156 (E_RNA)
where:
Base-Base interactions energy: -98.773
where: short stacking energy: -26.374
Base-Backbone interact. energy: 0.391
local terms energy: -48.281393
where:
bonds (distance) C4'-P energy: -10.582
bonds (distance) P-C4' energy: -6.992
flat angles C4'-P-C4' energy: -16.419
flat angles P-C4'-P energy: -8.411
tors. eta vs tors. theta energy: -5.877
Dist. restrs. and SS energy: 4.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -105.501999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.501999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.238438 (E_RNA)
where:
Base-Base interactions energy: -65.079
where: short stacking energy: -34.097
Base-Backbone interact. energy: -0.106
local terms energy: -53.053741
where:
bonds (distance) C4'-P energy: -14.634
bonds (distance) P-C4' energy: -12.262
flat angles C4'-P-C4' energy: -10.906
flat angles P-C4'-P energy: -5.982
tors. eta vs tors. theta energy: -9.269
Dist. restrs. and SS energy: 12.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -235.202304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.202304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.474472 (E_RNA)
where:
Base-Base interactions energy: -154.366
where: short stacking energy: -67.905
Base-Backbone interact. energy: -0.320
local terms energy: -80.788066
where:
bonds (distance) C4'-P energy: -18.496
bonds (distance) P-C4' energy: -17.343
flat angles C4'-P-C4' energy: -14.200
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -17.082
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: 2, replica: 6
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -228.364478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.364478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.732390 (E_RNA)
where:
Base-Base interactions energy: -159.739
where: short stacking energy: -66.644
Base-Backbone interact. energy: -0.681
local terms energy: -68.423096
where:
bonds (distance) C4'-P energy: -13.160
bonds (distance) P-C4' energy: -13.195
flat angles C4'-P-C4' energy: -14.917
flat angles P-C4'-P energy: -10.895
tors. eta vs tors. theta energy: -16.256
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -221.346971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.346971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.420458 (E_RNA)
where:
Base-Base interactions energy: -152.161
where: short stacking energy: -66.044
Base-Backbone interact. energy: 0.361
local terms energy: -69.620897
where:
bonds (distance) C4'-P energy: -4.199
bonds (distance) P-C4' energy: -14.852
flat angles C4'-P-C4' energy: -17.648
flat angles P-C4'-P energy: -10.977
tors. eta vs tors. theta energy: -21.945
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: 3
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -191.729894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.729894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.791802 (E_RNA)
where:
Base-Base interactions energy: -119.676
where: short stacking energy: -40.451
Base-Backbone interact. energy: -0.498
local terms energy: -73.104445
where:
bonds (distance) C4'-P energy: -15.544
bonds (distance) P-C4' energy: -20.358
flat angles C4'-P-C4' energy: -17.320
flat angles P-C4'-P energy: -10.357
tors. eta vs tors. theta energy: -9.526
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -168.478609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.478609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.268876 (E_RNA)
where:
Base-Base interactions energy: -105.194
where: short stacking energy: -32.878
Base-Backbone interact. energy: -0.080
local terms energy: -66.995304
where:
bonds (distance) C4'-P energy: -11.014
bonds (distance) P-C4' energy: -20.202
flat angles C4'-P-C4' energy: -16.478
flat angles P-C4'-P energy: -10.383
tors. eta vs tors. theta energy: -8.918
Dist. restrs. and SS energy: 3.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -181.420853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.420853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.618922 (E_RNA)
where:
Base-Base interactions energy: -112.890
where: short stacking energy: -40.729
Base-Backbone interact. energy: -0.119
local terms energy: -70.717608
where:
bonds (distance) C4'-P energy: -15.942
bonds (distance) P-C4' energy: -17.966
flat angles C4'-P-C4' energy: -13.182
flat angles P-C4'-P energy: -7.554
tors. eta vs tors. theta energy: -16.073
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -153.885775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.885775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.006659 (E_RNA)
where:
Base-Base interactions energy: -103.488
where: short stacking energy: -30.694
Base-Backbone interact. energy: -0.511
local terms energy: -57.655698
where:
bonds (distance) C4'-P energy: -16.485
bonds (distance) P-C4' energy: -15.441
flat angles C4'-P-C4' energy: -12.270
flat angles P-C4'-P energy: -6.156
tors. eta vs tors. theta energy: -7.303
Dist. restrs. and SS energy: 5.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.648 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -111.108168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.108168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.681810 (E_RNA)
where:
Base-Base interactions energy: -71.045
where: short stacking energy: -20.886
Base-Backbone interact. energy: -0.896
local terms energy: -43.740252
where:
bonds (distance) C4'-P energy: -12.488
bonds (distance) P-C4' energy: -12.108
flat angles C4'-P-C4' energy: -7.178
flat angles P-C4'-P energy: -6.596
tors. eta vs tors. theta energy: -5.370
Dist. restrs. and SS energy: 4.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -229.620263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.620263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.764198 (E_RNA)
where:
Base-Base interactions energy: -142.496
where: short stacking energy: -59.545
Base-Backbone interact. energy: 0.272
local terms energy: -87.539595
where:
bonds (distance) C4'-P energy: -18.145
bonds (distance) P-C4' energy: -18.484
flat angles C4'-P-C4' energy: -17.468
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -18.908
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: 63
Temperature: 0.964286
Total energy: -238.234153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.234153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.531249 (E_RNA)
where:
Base-Base interactions energy: -152.104
where: short stacking energy: -64.955
Base-Backbone interact. energy: -0.447
local terms energy: -85.979386
where:
bonds (distance) C4'-P energy: -15.396
bonds (distance) P-C4' energy: -16.736
flat angles C4'-P-C4' energy: -19.621
flat angles P-C4'-P energy: -14.424
tors. eta vs tors. theta energy: -19.803
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: 3, replica: 6
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -231.135536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.135536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.389465 (E_RNA)
where:
Base-Base interactions energy: -154.470
where: short stacking energy: -61.388
Base-Backbone interact. energy: -0.268
local terms energy: -76.776393
where:
bonds (distance) C4'-P energy: -9.557
bonds (distance) P-C4' energy: -17.272
flat angles C4'-P-C4' energy: -16.520
flat angles P-C4'-P energy: -14.261
tors. eta vs tors. theta energy: -19.166
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -198.008325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.008325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.345380 (E_RNA)
where:
Base-Base interactions energy: -131.886
where: short stacking energy: -48.549
Base-Backbone interact. energy: -0.450
local terms energy: -69.732640
where:
bonds (distance) C4'-P energy: -13.896
bonds (distance) P-C4' energy: -17.822
flat angles C4'-P-C4' energy: -12.930
flat angles P-C4'-P energy: -11.723
tors. eta vs tors. theta energy: -13.361
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.724 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -169.938986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.938986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.495352 (E_RNA)
where:
Base-Base interactions energy: -109.562
where: short stacking energy: -44.127
Base-Backbone interact. energy: 0.871
local terms energy: -65.805215
where:
bonds (distance) C4'-P energy: -10.418
bonds (distance) P-C4' energy: -14.270
flat angles C4'-P-C4' energy: -16.868
flat angles P-C4'-P energy: -13.061
tors. eta vs tors. theta energy: -11.189
Dist. restrs. and SS energy: 4.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -158.937516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.937516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.531661 (E_RNA)
where:
Base-Base interactions energy: -105.188
where: short stacking energy: -31.364
Base-Backbone interact. energy: -0.299
local terms energy: -57.587505
where:
bonds (distance) C4'-P energy: -10.150
bonds (distance) P-C4' energy: -10.566
flat angles C4'-P-C4' energy: -13.043
flat angles P-C4'-P energy: -11.669
tors. eta vs tors. theta energy: -12.159
Dist. restrs. and SS energy: 3.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -158.729821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.729821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.647281 (E_RNA)
where:
Base-Base interactions energy: -109.662
where: short stacking energy: -38.333
Base-Backbone interact. energy: -0.131
local terms energy: -54.905986
where:
bonds (distance) C4'-P energy: -14.612
bonds (distance) P-C4' energy: -11.696
flat angles C4'-P-C4' energy: -13.688
flat angles P-C4'-P energy: -3.888
tors. eta vs tors. theta energy: -11.024
Dist. restrs. and SS energy: 3.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -121.683545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.683545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.593448 (E_RNA)
where:
Base-Base interactions energy: -70.771
where: short stacking energy: -30.941
Base-Backbone interact. energy: -0.231
local terms energy: -55.591519
where:
bonds (distance) C4'-P energy: -13.263
bonds (distance) P-C4' energy: -17.298
flat angles C4'-P-C4' energy: -9.918
flat angles P-C4'-P energy: -9.396
tors. eta vs tors. theta energy: -5.717
Dist. restrs. and SS energy: 4.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -234.179480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.179480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.618085 (E_RNA)
where:
Base-Base interactions energy: -147.993
where: short stacking energy: -64.822
Base-Backbone interact. energy: -0.196
local terms energy: -86.429810
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -19.440
flat angles C4'-P-C4' energy: -15.737
flat angles P-C4'-P energy: -16.047
tors. eta vs tors. theta energy: -17.854
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -235.864088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.864088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.926399 (E_RNA)
where:
Base-Base interactions energy: -146.508
where: short stacking energy: -68.558
Base-Backbone interact. energy: -0.413
local terms energy: -89.005108
where:
bonds (distance) C4'-P energy: -17.944
bonds (distance) P-C4' energy: -18.989
flat angles C4'-P-C4' energy: -19.536
flat angles P-C4'-P energy: -13.171
tors. eta vs tors. theta energy: -19.366
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -213.618071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.618071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.746345 (E_RNA)
where:
Base-Base interactions energy: -137.977
where: short stacking energy: -53.993
Base-Backbone interact. energy: -0.321
local terms energy: -75.447993
where:
bonds (distance) C4'-P energy: -13.059
bonds (distance) P-C4' energy: -18.542
flat angles C4'-P-C4' energy: -18.474
flat angles P-C4'-P energy: -10.469
tors. eta vs tors. theta energy: -14.904
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -211.837087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.837087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.019624 (E_RNA)
where:
Base-Base interactions energy: -144.220
where: short stacking energy: -58.805
Base-Backbone interact. energy: 0.722
local terms energy: -68.521985
where:
bonds (distance) C4'-P energy: -17.291
bonds (distance) P-C4' energy: -12.014
flat angles C4'-P-C4' energy: -15.685
flat angles P-C4'-P energy: -8.992
tors. eta vs tors. theta energy: -14.541
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: 5, replica: 7
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -166.456323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.456323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.173335 (E_RNA)
where:
Base-Base interactions energy: -112.546
where: short stacking energy: -36.767
Base-Backbone interact. energy: -0.741
local terms energy: -59.123189
where:
bonds (distance) C4'-P energy: -11.859
bonds (distance) P-C4' energy: -15.656
flat angles C4'-P-C4' energy: -13.906
flat angles P-C4'-P energy: -8.616
tors. eta vs tors. theta energy: -9.087
Dist. restrs. and SS energy: 5.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -171.576397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.576397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.073931 (E_RNA)
where:
Base-Base interactions energy: -108.208
where: short stacking energy: -45.994
Base-Backbone interact. energy: -0.223
local terms energy: -64.643594
where:
bonds (distance) C4'-P energy: -13.788
bonds (distance) P-C4' energy: -16.593
flat angles C4'-P-C4' energy: -13.513
flat angles P-C4'-P energy: -12.884
tors. eta vs tors. theta energy: -7.865
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -130.790003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.790003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.412088 (E_RNA)
where:
Base-Base interactions energy: -92.232
where: short stacking energy: -34.342
Base-Backbone interact. energy: 0.027
local terms energy: -41.207148
where:
bonds (distance) C4'-P energy: -9.843
bonds (distance) P-C4' energy: -18.044
flat angles C4'-P-C4' energy: -8.848
flat angles P-C4'-P energy: -0.575
tors. eta vs tors. theta energy: -3.898
Dist. restrs. and SS energy: 2.622 (S_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: 64
Temperature: 1.350000
Total energy: -146.429646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.429646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.750510 (E_RNA)
where:
Base-Base interactions energy: -101.265
where: short stacking energy: -36.790
Base-Backbone interact. energy: -0.165
local terms energy: -49.320103
where:
bonds (distance) C4'-P energy: -10.641
bonds (distance) P-C4' energy: -14.492
flat angles C4'-P-C4' energy: -10.869
flat angles P-C4'-P energy: -6.468
tors. eta vs tors. theta energy: -6.851
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: 1, replica: 1
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -216.698944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.698944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.977627 (E_RNA)
where:
Base-Base interactions energy: -143.132
where: short stacking energy: -59.882
Base-Backbone interact. energy: -0.206
local terms energy: -73.639375
where:
bonds (distance) C4'-P energy: -16.323
bonds (distance) P-C4' energy: -16.628
flat angles C4'-P-C4' energy: -16.329
flat angles P-C4'-P energy: -8.942
tors. eta vs tors. theta energy: -15.417
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -234.946251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.946251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.946251 (E_RNA)
where:
Base-Base interactions energy: -154.762
where: short stacking energy: -68.841
Base-Backbone interact. energy: -0.522
local terms energy: -81.732502
where:
bonds (distance) C4'-P energy: -18.126
bonds (distance) P-C4' energy: -13.105
flat angles C4'-P-C4' energy: -20.791
flat angles P-C4'-P energy: -10.771
tors. eta vs tors. theta energy: -18.939
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -201.138319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.138319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.494351 (E_RNA)
where:
Base-Base interactions energy: -136.063
where: short stacking energy: -50.814
Base-Backbone interact. energy: -0.283
local terms energy: -72.104150
where:
bonds (distance) C4'-P energy: -10.708
bonds (distance) P-C4' energy: -20.095
flat angles C4'-P-C4' energy: -18.441
flat angles P-C4'-P energy: -10.737
tors. eta vs tors. theta energy: -12.123
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.956 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -214.645152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.645152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.739502 (E_RNA)
where:
Base-Base interactions energy: -149.424
where: short stacking energy: -63.765
Base-Backbone interact. energy: 3.235
local terms energy: -70.653537
where:
bonds (distance) C4'-P energy: -13.155
bonds (distance) P-C4' energy: -10.837
flat angles C4'-P-C4' energy: -19.680
flat angles P-C4'-P energy: -12.202
tors. eta vs tors. theta energy: -14.780
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -165.761509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.761509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.544348 (E_RNA)
where:
Base-Base interactions energy: -108.729
where: short stacking energy: -48.746
Base-Backbone interact. energy: -0.434
local terms energy: -61.231876
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -16.021
flat angles C4'-P-C4' energy: -14.616
flat angles P-C4'-P energy: -5.404
tors. eta vs tors. theta energy: -10.811
Dist. restrs. and SS energy: 3.783 (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: 65
Temperature: 1.221429
Total energy: -172.707476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.707476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.184281 (E_RNA)
where:
Base-Base interactions energy: -114.995
where: short stacking energy: -46.603
Base-Backbone interact. energy: -0.183
local terms energy: -61.006246
where:
bonds (distance) C4'-P energy: -12.787
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -11.170
flat angles P-C4'-P energy: -14.997
tors. eta vs tors. theta energy: -13.631
Dist. restrs. and SS energy: 3.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -106.537622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.537622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.601827 (E_RNA)
where:
Base-Base interactions energy: -72.904
where: short stacking energy: -34.355
Base-Backbone interact. energy: -0.117
local terms energy: -46.949372
where:
bonds (distance) C4'-P energy: -11.754
bonds (distance) P-C4' energy: -8.660
flat angles C4'-P-C4' energy: -7.685
flat angles P-C4'-P energy: -13.465
tors. eta vs tors. theta energy: -5.385
Dist. restrs. and SS energy: 13.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -128.708829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.708829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.601023 (E_RNA)
where:
Base-Base interactions energy: -90.205
where: short stacking energy: -37.521
Base-Backbone interact. energy: -0.254
local terms energy: -45.072863
where:
bonds (distance) C4'-P energy: -10.464
bonds (distance) P-C4' energy: -13.229
flat angles C4'-P-C4' energy: -11.074
flat angles P-C4'-P energy: -5.312
tors. eta vs tors. theta energy: -4.994
Dist. restrs. and SS energy: 3.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.931 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -231.605108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.605108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.712946 (E_RNA)
where:
Base-Base interactions energy: -152.210
where: short stacking energy: -67.262
Base-Backbone interact. energy: -0.274
local terms energy: -79.229021
where:
bonds (distance) C4'-P energy: -17.402
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -18.547
flat angles P-C4'-P energy: -6.385
tors. eta vs tors. theta energy: -18.373
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -214.784399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.784399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.124266 (E_RNA)
where:
Base-Base interactions energy: -143.833
where: short stacking energy: -62.687
Base-Backbone interact. energy: 1.329
local terms energy: -72.619745
where:
bonds (distance) C4'-P energy: -15.060
bonds (distance) P-C4' energy: -15.322
flat angles C4'-P-C4' energy: -13.636
flat angles P-C4'-P energy: -12.845
tors. eta vs tors. theta energy: -15.757
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -215.743208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.743208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.774881 (E_RNA)
where:
Base-Base interactions energy: -138.861
where: short stacking energy: -60.513
Base-Backbone interact. energy: 1.105
local terms energy: -79.054678
where:
bonds (distance) C4'-P energy: -14.853
bonds (distance) P-C4' energy: -15.241
flat angles C4'-P-C4' energy: -18.136
flat angles P-C4'-P energy: -13.247
tors. eta vs tors. theta energy: -17.578
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -203.007821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.007821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.307418 (E_RNA)
where:
Base-Base interactions energy: -135.685
where: short stacking energy: -56.594
Base-Backbone interact. energy: -0.318
local terms energy: -68.544378
where:
bonds (distance) C4'-P energy: -9.975
bonds (distance) P-C4' energy: -18.324
flat angles C4'-P-C4' energy: -10.430
flat angles P-C4'-P energy: -15.943
tors. eta vs tors. theta energy: -13.872
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -170.981064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.981064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.015836 (E_RNA)
where:
Base-Base interactions energy: -109.152
where: short stacking energy: -30.908
Base-Backbone interact. energy: -0.232
local terms energy: -65.631662
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -17.462
flat angles C4'-P-C4' energy: -16.635
flat angles P-C4'-P energy: -7.455
tors. eta vs tors. theta energy: -7.551
Dist. restrs. and SS energy: 4.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -152.151113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.151113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.186429 (E_RNA)
where:
Base-Base interactions energy: -96.517
where: short stacking energy: -37.615
Base-Backbone interact. energy: -0.198
local terms energy: -61.781409
where:
bonds (distance) C4'-P energy: -11.408
bonds (distance) P-C4' energy: -19.268
flat angles C4'-P-C4' energy: -14.033
flat angles P-C4'-P energy: -9.799
tors. eta vs tors. theta energy: -7.273
Dist. restrs. and SS energy: 6.035 (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: 4
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -134.365416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.365416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.949213 (E_RNA)
where:
Base-Base interactions energy: -84.893
where: short stacking energy: -30.499
Base-Backbone interact. energy: -0.389
local terms energy: -54.667150
where:
bonds (distance) C4'-P energy: -16.815
bonds (distance) P-C4' energy: -16.277
flat angles C4'-P-C4' energy: -6.550
flat angles P-C4'-P energy: -9.898
tors. eta vs tors. theta energy: -5.128
Dist. restrs. and SS energy: 5.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -131.318602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.318602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.171231 (E_RNA)
where:
Base-Base interactions energy: -97.132
where: short stacking energy: -32.968
Base-Backbone interact. energy: -0.487
local terms energy: -43.458294
where:
bonds (distance) C4'-P energy: -11.801
bonds (distance) P-C4' energy: -13.652
flat angles C4'-P-C4' energy: -9.905
flat angles P-C4'-P energy: -3.373
tors. eta vs tors. theta energy: -4.728
Dist. restrs. and SS energy: 6.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.905 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -236.076401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.076401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.651434 (E_RNA)
where:
Base-Base interactions energy: -158.066
where: short stacking energy: -72.812
Base-Backbone interact. energy: -0.606
local terms energy: -80.950100
where:
bonds (distance) C4'-P energy: -13.304
bonds (distance) P-C4' energy: -19.009
flat angles C4'-P-C4' energy: -16.544
flat angles P-C4'-P energy: -12.603
tors. eta vs tors. theta energy: -19.490
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.970 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -224.068211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.068211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.142699 (E_RNA)
where:
Base-Base interactions energy: -148.679
where: short stacking energy: -65.841
Base-Backbone interact. energy: 3.634
local terms energy: -80.436675
where:
bonds (distance) C4'-P energy: -12.915
bonds (distance) P-C4' energy: -17.014
flat angles C4'-P-C4' energy: -19.127
flat angles P-C4'-P energy: -12.983
tors. eta vs tors. theta energy: -18.398
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -209.937287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.937287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.949280 (E_RNA)
where:
Base-Base interactions energy: -144.612
where: short stacking energy: -53.873
Base-Backbone interact. energy: -0.005
local terms energy: -65.332405
where:
bonds (distance) C4'-P energy: -18.207
bonds (distance) P-C4' energy: -15.361
flat angles C4'-P-C4' energy: -11.679
flat angles P-C4'-P energy: -6.354
tors. eta vs tors. theta energy: -13.731
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: 4, replica: 3
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -209.928165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.928165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.937634 (E_RNA)
where:
Base-Base interactions energy: -139.239
where: short stacking energy: -53.550
Base-Backbone interact. energy: -0.179
local terms energy: -70.731618
where:
bonds (distance) C4'-P energy: -11.947
bonds (distance) P-C4' energy: -17.171
flat angles C4'-P-C4' energy: -16.069
flat angles P-C4'-P energy: -12.957
tors. eta vs tors. theta energy: -12.587
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -185.442172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.442172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.974798 (E_RNA)
where:
Base-Base interactions energy: -125.734
where: short stacking energy: -49.909
Base-Backbone interact. energy: 1.005
local terms energy: -64.245347
where:
bonds (distance) C4'-P energy: -16.260
bonds (distance) P-C4' energy: -13.490
flat angles C4'-P-C4' energy: -13.261
flat angles P-C4'-P energy: -6.839
tors. eta vs tors. theta energy: -14.395
Dist. restrs. and SS energy: 3.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -165.127650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.127650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.021766 (E_RNA)
where:
Base-Base interactions energy: -108.276
where: short stacking energy: -42.670
Base-Backbone interact. energy: -0.137
local terms energy: -61.976888
where:
bonds (distance) C4'-P energy: -15.026
bonds (distance) P-C4' energy: -16.620
flat angles C4'-P-C4' energy: -9.644
flat angles P-C4'-P energy: -10.628
tors. eta vs tors. theta energy: -10.060
Dist. restrs. and SS energy: 4.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -127.115039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.115039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.119449 (E_RNA)
where:
Base-Base interactions energy: -69.757
where: short stacking energy: -29.695
Base-Backbone interact. energy: -0.318
local terms energy: -60.045108
where:
bonds (distance) C4'-P energy: -12.033
bonds (distance) P-C4' energy: -17.256
flat angles C4'-P-C4' energy: -13.677
flat angles P-C4'-P energy: -11.884
tors. eta vs tors. theta energy: -5.194
Dist. restrs. and SS energy: 3.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -156.043995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.043995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.123658 (E_RNA)
where:
Base-Base interactions energy: -104.817
where: short stacking energy: -44.405
Base-Backbone interact. energy: -0.181
local terms energy: -55.194299
where:
bonds (distance) C4'-P energy: -13.210
bonds (distance) P-C4' energy: -10.171
flat angles C4'-P-C4' energy: -14.472
flat angles P-C4'-P energy: -8.541
tors. eta vs tors. theta energy: -8.800
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -234.518763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.518763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.594908 (E_RNA)
where:
Base-Base interactions energy: -154.091
where: short stacking energy: -68.246
Base-Backbone interact. energy: 0.501
local terms energy: -81.740612
where:
bonds (distance) C4'-P energy: -12.695
bonds (distance) P-C4' energy: -20.479
flat angles C4'-P-C4' energy: -16.990
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -18.179
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -231.556122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.556122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.611216 (E_RNA)
where:
Base-Base interactions energy: -153.894
where: short stacking energy: -66.092
Base-Backbone interact. energy: -0.819
local terms energy: -80.163166
where:
bonds (distance) C4'-P energy: -15.418
bonds (distance) P-C4' energy: -16.702
flat angles C4'-P-C4' energy: -18.648
flat angles P-C4'-P energy: -11.072
tors. eta vs tors. theta energy: -18.324
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.265 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -202.325526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.325526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.362212 (E_RNA)
where:
Base-Base interactions energy: -139.600
where: short stacking energy: -50.908
Base-Backbone interact. energy: -0.198
local terms energy: -63.563762
where:
bonds (distance) C4'-P energy: -12.302
bonds (distance) P-C4' energy: -17.643
flat angles C4'-P-C4' energy: -12.890
flat angles P-C4'-P energy: -11.299
tors. eta vs tors. theta energy: -9.429
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -191.090350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.090350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.042553 (E_RNA)
where:
Base-Base interactions energy: -122.712
where: short stacking energy: -46.323
Base-Backbone interact. energy: -0.447
local terms energy: -68.883324
where:
bonds (distance) C4'-P energy: -16.950
bonds (distance) P-C4' energy: -14.993
flat angles C4'-P-C4' energy: -17.340
flat angles P-C4'-P energy: -7.992
tors. eta vs tors. theta energy: -11.609
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -177.597065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.597065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.266838 (E_RNA)
where:
Base-Base interactions energy: -108.661
where: short stacking energy: -44.066
Base-Backbone interact. energy: -0.057
local terms energy: -70.548595
where:
bonds (distance) C4'-P energy: -18.136
bonds (distance) P-C4' energy: -14.725
flat angles C4'-P-C4' energy: -18.305
flat angles P-C4'-P energy: -4.873
tors. eta vs tors. theta energy: -14.509
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -156.983722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.983722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.001878 (E_RNA)
where:
Base-Base interactions energy: -103.514
where: short stacking energy: -41.388
Base-Backbone interact. energy: 0.174
local terms energy: -62.233197
where:
bonds (distance) C4'-P energy: -10.352
bonds (distance) P-C4' energy: -20.351
flat angles C4'-P-C4' energy: -13.726
flat angles P-C4'-P energy: -12.924
tors. eta vs tors. theta energy: -4.880
Dist. restrs. and SS energy: 4.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.572 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -163.188273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.188273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.046508 (E_RNA)
where:
Base-Base interactions energy: -106.479
where: short stacking energy: -48.653
Base-Backbone interact. energy: -0.254
local terms energy: -61.818870
where:
bonds (distance) C4'-P energy: -14.799
bonds (distance) P-C4' energy: -17.354
flat angles C4'-P-C4' energy: -14.382
flat angles P-C4'-P energy: -3.324
tors. eta vs tors. theta energy: -11.960
Dist. restrs. and SS energy: 3.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -119.690082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.690082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.497997 (E_RNA)
where:
Base-Base interactions energy: -63.776
where: short stacking energy: -24.725
Base-Backbone interact. energy: -0.620
local terms energy: -63.102056
where:
bonds (distance) C4'-P energy: -18.283
bonds (distance) P-C4' energy: -17.117
flat angles C4'-P-C4' energy: -15.443
flat angles P-C4'-P energy: -7.879
tors. eta vs tors. theta energy: -4.381
Dist. restrs. and SS energy: 7.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -231.047570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.047570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.334467 (E_RNA)
where:
Base-Base interactions energy: -144.671
where: short stacking energy: -60.417
Base-Backbone interact. energy: -0.253
local terms energy: -86.476531
where:
bonds (distance) C4'-P energy: -17.797
bonds (distance) P-C4' energy: -17.573
flat angles C4'-P-C4' energy: -18.751
flat angles P-C4'-P energy: -13.706
tors. eta vs tors. theta energy: -18.650
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -224.706869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.706869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.203781 (E_RNA)
where:
Base-Base interactions energy: -140.865
where: short stacking energy: -66.711
Base-Backbone interact. energy: 0.158
local terms energy: -84.783953
where:
bonds (distance) C4'-P energy: -18.066
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -16.894
flat angles P-C4'-P energy: -9.691
tors. eta vs tors. theta energy: -19.073
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -203.182319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.182319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.367607 (E_RNA)
where:
Base-Base interactions energy: -133.359
where: short stacking energy: -55.498
Base-Backbone interact. energy: 0.527
local terms energy: -70.872848
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -16.968
flat angles C4'-P-C4' energy: -15.437
flat angles P-C4'-P energy: -6.913
tors. eta vs tors. theta energy: -14.025
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -189.768353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.768353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.387964 (E_RNA)
where:
Base-Base interactions energy: -131.970
where: short stacking energy: -55.395
Base-Backbone interact. energy: -0.430
local terms energy: -57.988380
where:
bonds (distance) C4'-P energy: -11.515
bonds (distance) P-C4' energy: -18.601
flat angles C4'-P-C4' energy: -10.350
flat angles P-C4'-P energy: -8.778
tors. eta vs tors. theta energy: -8.745
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -174.430619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.430619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.280494 (E_RNA)
where:
Base-Base interactions energy: -117.574
where: short stacking energy: -45.780
Base-Backbone interact. energy: -0.055
local terms energy: -62.651507
where:
bonds (distance) C4'-P energy: -10.766
bonds (distance) P-C4' energy: -13.975
flat angles C4'-P-C4' energy: -13.043
flat angles P-C4'-P energy: -12.029
tors. eta vs tors. theta energy: -12.839
Dist. restrs. and SS energy: 5.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -162.816465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.816465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.710136 (E_RNA)
where:
Base-Base interactions energy: -102.699
where: short stacking energy: -40.299
Base-Backbone interact. energy: -0.148
local terms energy: -68.438599
where:
bonds (distance) C4'-P energy: -12.630
bonds (distance) P-C4' energy: -15.940
flat angles C4'-P-C4' energy: -15.137
flat angles P-C4'-P energy: -8.628
tors. eta vs tors. theta energy: -16.104
Dist. restrs. and SS energy: 4.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.576 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -163.885697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.885697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.958188 (E_RNA)
where:
Base-Base interactions energy: -112.625
where: short stacking energy: -41.457
Base-Backbone interact. energy: -0.475
local terms energy: -51.858876
where:
bonds (distance) C4'-P energy: -11.556
bonds (distance) P-C4' energy: -15.973
flat angles C4'-P-C4' energy: -9.454
flat angles P-C4'-P energy: -4.593
tors. eta vs tors. theta energy: -10.282
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -137.573077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.573077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.365443 (E_RNA)
where:
Base-Base interactions energy: -92.786
where: short stacking energy: -34.428
Base-Backbone interact. energy: -0.259
local terms energy: -47.320555
where:
bonds (distance) C4'-P energy: -7.979
bonds (distance) P-C4' energy: -9.954
flat angles C4'-P-C4' energy: -15.067
flat angles P-C4'-P energy: -8.952
tors. eta vs tors. theta energy: -5.368
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -236.385229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.385229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.596422 (E_RNA)
where:
Base-Base interactions energy: -152.872
where: short stacking energy: -66.768
Base-Backbone interact. energy: -0.527
local terms energy: -83.409994
where:
bonds (distance) C4'-P energy: -18.665
bonds (distance) P-C4' energy: -17.560
flat angles C4'-P-C4' energy: -16.023
flat angles P-C4'-P energy: -15.114
tors. eta vs tors. theta energy: -16.048
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -226.193809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.193809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.978842 (E_RNA)
where:
Base-Base interactions energy: -155.889
where: short stacking energy: -65.073
Base-Backbone interact. energy: -0.399
local terms energy: -71.486817
where:
bonds (distance) C4'-P energy: -10.734
bonds (distance) P-C4' energy: -15.148
flat angles C4'-P-C4' energy: -16.779
flat angles P-C4'-P energy: -9.426
tors. eta vs tors. theta energy: -19.398
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -210.627201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.627201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.693350 (E_RNA)
where:
Base-Base interactions energy: -134.851
where: short stacking energy: -45.717
Base-Backbone interact. energy: -0.325
local terms energy: -75.541566
where:
bonds (distance) C4'-P energy: -17.514
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -16.728
flat angles P-C4'-P energy: -7.407
tors. eta vs tors. theta energy: -16.714
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -189.830743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.830743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.909515 (E_RNA)
where:
Base-Base interactions energy: -130.571
where: short stacking energy: -43.281
Base-Backbone interact. energy: -0.095
local terms energy: -59.243627
where:
bonds (distance) C4'-P energy: -14.753
bonds (distance) P-C4' energy: -10.640
flat angles C4'-P-C4' energy: -8.706
flat angles P-C4'-P energy: -15.853
tors. eta vs tors. theta energy: -9.292
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -160.656979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.656979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.465645 (E_RNA)
where:
Base-Base interactions energy: -112.581
where: short stacking energy: -37.466
Base-Backbone interact. energy: -0.115
local terms energy: -52.970766
where:
bonds (distance) C4'-P energy: -13.030
bonds (distance) P-C4' energy: -12.710
flat angles C4'-P-C4' energy: -10.839
flat angles P-C4'-P energy: -11.988
tors. eta vs tors. theta energy: -4.404
Dist. restrs. and SS energy: 2.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -183.733816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.733816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.134390 (E_RNA)
where:
Base-Base interactions energy: -119.771
where: short stacking energy: -51.990
Base-Backbone interact. energy: 0.534
local terms energy: -68.252523
where:
bonds (distance) C4'-P energy: -11.867
bonds (distance) P-C4' energy: -18.412
flat angles C4'-P-C4' energy: -14.147
flat angles P-C4'-P energy: -12.050
tors. eta vs tors. theta energy: -11.777
Dist. restrs. and SS energy: 3.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -148.547670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.547670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.491902 (E_RNA)
where:
Base-Base interactions energy: -93.290
where: short stacking energy: -36.876
Base-Backbone interact. energy: -0.376
local terms energy: -57.826038
where:
bonds (distance) C4'-P energy: -12.294
bonds (distance) P-C4' energy: -13.213
flat angles C4'-P-C4' energy: -11.700
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -7.117
Dist. restrs. and SS energy: 2.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -156.618515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.618515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.565919 (E_RNA)
where:
Base-Base interactions energy: -103.651
where: short stacking energy: -37.979
Base-Backbone interact. energy: 0.151
local terms energy: -55.137474
where:
bonds (distance) C4'-P energy: -16.731
bonds (distance) P-C4' energy: -13.537
flat angles C4'-P-C4' energy: -6.294
flat angles P-C4'-P energy: -9.571
tors. eta vs tors. theta energy: -9.004
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -223.285528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.285528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.801752 (E_RNA)
where:
Base-Base interactions energy: -150.786
where: short stacking energy: -63.268
Base-Backbone interact. energy: -0.409
local terms energy: -72.818531
where:
bonds (distance) C4'-P energy: -13.639
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -17.640
flat angles P-C4'-P energy: -9.422
tors. eta vs tors. theta energy: -15.029
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -228.199324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.199324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.659227 (E_RNA)
where:
Base-Base interactions energy: -143.514
where: short stacking energy: -66.720
Base-Backbone interact. energy: 0.546
local terms energy: -85.690747
where:
bonds (distance) C4'-P energy: -20.159
bonds (distance) P-C4' energy: -18.141
flat angles C4'-P-C4' energy: -19.898
flat angles P-C4'-P energy: -7.719
tors. eta vs tors. theta energy: -19.774
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -213.715135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.715135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.080121 (E_RNA)
where:
Base-Base interactions energy: -137.247
where: short stacking energy: -52.157
Base-Backbone interact. energy: -0.261
local terms energy: -76.572474
where:
bonds (distance) C4'-P energy: -16.430
bonds (distance) P-C4' energy: -16.471
flat angles C4'-P-C4' energy: -19.217
flat angles P-C4'-P energy: -11.829
tors. eta vs tors. theta energy: -12.626
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -187.506826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.506826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.563292 (E_RNA)
where:
Base-Base interactions energy: -125.068
where: short stacking energy: -45.611
Base-Backbone interact. energy: 0.384
local terms energy: -64.091155
where:
bonds (distance) C4'-P energy: -14.807
bonds (distance) P-C4' energy: -16.139
flat angles C4'-P-C4' energy: -14.491
flat angles P-C4'-P energy: -8.604
tors. eta vs tors. theta energy: -10.050
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -167.849490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.849490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.979251 (E_RNA)
where:
Base-Base interactions energy: -119.758
where: short stacking energy: -48.014
Base-Backbone interact. energy: -0.135
local terms energy: -51.384223
where:
bonds (distance) C4'-P energy: -12.589
bonds (distance) P-C4' energy: -10.378
flat angles C4'-P-C4' energy: -14.224
flat angles P-C4'-P energy: -4.425
tors. eta vs tors. theta energy: -9.768
Dist. restrs. and SS energy: 3.130 (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: 4
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -163.411542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.411542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.966140 (E_RNA)
where:
Base-Base interactions energy: -106.637
where: short stacking energy: -40.775
Base-Backbone interact. energy: -0.888
local terms energy: -58.440879
where:
bonds (distance) C4'-P energy: -11.586
bonds (distance) P-C4' energy: -15.822
flat angles C4'-P-C4' energy: -13.556
flat angles P-C4'-P energy: -10.975
tors. eta vs tors. theta energy: -6.502
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -161.928175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.928175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.848538 (E_RNA)
where:
Base-Base interactions energy: -108.012
where: short stacking energy: -51.360
Base-Backbone interact. energy: -0.185
local terms energy: -59.651599
where:
bonds (distance) C4'-P energy: -15.366
bonds (distance) P-C4' energy: -12.840
flat angles C4'-P-C4' energy: -9.590
flat angles P-C4'-P energy: -9.829
tors. eta vs tors. theta energy: -12.027
Dist. restrs. and SS energy: 5.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -144.399192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.399192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.666254 (E_RNA)
where:
Base-Base interactions energy: -95.896
where: short stacking energy: -40.400
Base-Backbone interact. energy: -0.349
local terms energy: -51.497624
where:
bonds (distance) C4'-P energy: -15.265
bonds (distance) P-C4' energy: -15.954
flat angles C4'-P-C4' energy: -13.541
flat angles P-C4'-P energy: -3.573
tors. eta vs tors. theta energy: -3.165
Dist. restrs. and SS energy: 3.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -239.328430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.328430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.584119 (E_RNA)
where:
Base-Base interactions energy: -158.689
where: short stacking energy: -73.391
Base-Backbone interact. energy: -0.657
local terms energy: -80.760892
where:
bonds (distance) C4'-P energy: -12.500
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -19.391
flat angles P-C4'-P energy: -13.891
tors. eta vs tors. theta energy: -15.223
Dist. restrs. and SS energy: 0.256 (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: 8
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -226.516970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.516970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.276544 (E_RNA)
where:
Base-Base interactions energy: -145.165
where: short stacking energy: -61.063
Base-Backbone interact. energy: -0.446
local terms energy: -82.152197
where:
bonds (distance) C4'-P energy: -16.484
bonds (distance) P-C4' energy: -20.203
flat angles C4'-P-C4' energy: -16.778
flat angles P-C4'-P energy: -13.119
tors. eta vs tors. theta energy: -15.568
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -209.762964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.762964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.050269 (E_RNA)
where:
Base-Base interactions energy: -137.322
where: short stacking energy: -60.148
Base-Backbone interact. energy: -0.129
local terms energy: -73.111930
where:
bonds (distance) C4'-P energy: -12.593
bonds (distance) P-C4' energy: -11.441
flat angles C4'-P-C4' energy: -18.542
flat angles P-C4'-P energy: -12.309
tors. eta vs tors. theta energy: -18.227
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -172.778094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.778094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.612872 (E_RNA)
where:
Base-Base interactions energy: -111.029
where: short stacking energy: -37.719
Base-Backbone interact. energy: -0.318
local terms energy: -64.301313
where:
bonds (distance) C4'-P energy: -15.962
bonds (distance) P-C4' energy: -17.247
flat angles C4'-P-C4' energy: -15.220
flat angles P-C4'-P energy: -6.626
tors. eta vs tors. theta energy: -9.246
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -163.778516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.778516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.717646 (E_RNA)
where:
Base-Base interactions energy: -111.415
where: short stacking energy: -49.047
Base-Backbone interact. energy: -0.164
local terms energy: -56.398591
where:
bonds (distance) C4'-P energy: -10.075
bonds (distance) P-C4' energy: -16.822
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -7.616
tors. eta vs tors. theta energy: -4.049
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.260 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -153.538033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.538033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.528154 (E_RNA)
where:
Base-Base interactions energy: -93.864
where: short stacking energy: -37.708
Base-Backbone interact. energy: -0.111
local terms energy: -64.553468
where:
bonds (distance) C4'-P energy: -17.654
bonds (distance) P-C4' energy: -12.987
flat angles C4'-P-C4' energy: -10.694
flat angles P-C4'-P energy: -13.818
tors. eta vs tors. theta energy: -9.400
Dist. restrs. and SS energy: 4.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -164.924311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.924311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.894355 (E_RNA)
where:
Base-Base interactions energy: -110.255
where: short stacking energy: -38.903
Base-Backbone interact. energy: 6.301
local terms energy: -65.413709
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -13.131
flat angles P-C4'-P energy: -7.346
tors. eta vs tors. theta energy: -11.323
Dist. restrs. and SS energy: 2.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -141.268901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.268901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.822984 (E_RNA)
where:
Base-Base interactions energy: -86.201
where: short stacking energy: -33.893
Base-Backbone interact. energy: -0.027
local terms energy: -64.595762
where:
bonds (distance) C4'-P energy: -12.034
bonds (distance) P-C4' energy: -14.940
flat angles C4'-P-C4' energy: -16.669
flat angles P-C4'-P energy: -6.943
tors. eta vs tors. theta energy: -14.009
Dist. restrs. and SS energy: 9.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -232.119828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.119828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.359009 (E_RNA)
where:
Base-Base interactions energy: -154.360
where: short stacking energy: -67.027
Base-Backbone interact. energy: -0.405
local terms energy: -78.110171
where:
bonds (distance) C4'-P energy: -17.407
bonds (distance) P-C4' energy: -17.458
flat angles C4'-P-C4' energy: -16.589
flat angles P-C4'-P energy: -12.624
tors. eta vs tors. theta energy: -14.032
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -233.603659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.603659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.964110 (E_RNA)
where:
Base-Base interactions energy: -155.374
where: short stacking energy: -61.794
Base-Backbone interact. energy: -0.164
local terms energy: -78.425540
where:
bonds (distance) C4'-P energy: -16.397
bonds (distance) P-C4' energy: -16.654
flat angles C4'-P-C4' energy: -14.623
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -17.390
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -210.274747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.274747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.740325 (E_RNA)
where:
Base-Base interactions energy: -139.024
where: short stacking energy: -53.277
Base-Backbone interact. energy: -0.181
local terms energy: -72.397970
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -14.409
flat angles C4'-P-C4' energy: -14.966
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -14.735
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -181.265097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.265097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.456721 (E_RNA)
where:
Base-Base interactions energy: -119.638
where: short stacking energy: -43.105
Base-Backbone interact. energy: 0.066
local terms energy: -63.778114
where:
bonds (distance) C4'-P energy: -17.638
bonds (distance) P-C4' energy: -20.305
flat angles C4'-P-C4' energy: -13.235
flat angles P-C4'-P energy: -6.389
tors. eta vs tors. theta energy: -6.212
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -173.461603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.461603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.477257 (E_RNA)
where:
Base-Base interactions energy: -108.908
where: short stacking energy: -44.133
Base-Backbone interact. energy: -0.090
local terms energy: -68.984223
where:
bonds (distance) C4'-P energy: -18.264
bonds (distance) P-C4' energy: -13.291
flat angles C4'-P-C4' energy: -17.973
flat angles P-C4'-P energy: -9.725
tors. eta vs tors. theta energy: -9.731
Dist. restrs. and SS energy: 3.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -174.391732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.391732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.019298 (E_RNA)
where:
Base-Base interactions energy: -115.126
where: short stacking energy: -46.733
Base-Backbone interact. energy: -0.076
local terms energy: -63.387212
where:
bonds (distance) C4'-P energy: -15.958
bonds (distance) P-C4' energy: -17.497
flat angles C4'-P-C4' energy: -11.260
flat angles P-C4'-P energy: -8.505
tors. eta vs tors. theta energy: -10.166
Dist. restrs. and SS energy: 2.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -147.878430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.878430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.607267 (E_RNA)
where:
Base-Base interactions energy: -89.188
where: short stacking energy: -34.308
Base-Backbone interact. energy: -0.182
local terms energy: -66.358139
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -19.413
flat angles C4'-P-C4' energy: -15.575
flat angles P-C4'-P energy: -8.566
tors. eta vs tors. theta energy: -8.018
Dist. restrs. and SS energy: 7.729 (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: 2
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -138.997324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.997324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.290037 (E_RNA)
where:
Base-Base interactions energy: -87.115
where: short stacking energy: -29.767
Base-Backbone interact. energy: -0.070
local terms energy: -56.104259
where:
bonds (distance) C4'-P energy: -18.876
bonds (distance) P-C4' energy: -12.679
flat angles C4'-P-C4' energy: -13.738
flat angles P-C4'-P energy: -8.121
tors. eta vs tors. theta energy: -2.690
Dist. restrs. and SS energy: 4.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -227.536245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.536245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.769741 (E_RNA)
where:
Base-Base interactions energy: -147.058
where: short stacking energy: -62.137
Base-Backbone interact. energy: -0.203
local terms energy: -82.364216
where:
bonds (distance) C4'-P energy: -19.042
bonds (distance) P-C4' energy: -16.783
flat angles C4'-P-C4' energy: -19.287
flat angles P-C4'-P energy: -10.307
tors. eta vs tors. theta energy: -16.945
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -234.923277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.923277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.239117 (E_RNA)
where:
Base-Base interactions energy: -149.956
where: short stacking energy: -66.355
Base-Backbone interact. energy: -0.538
local terms energy: -85.175732
where:
bonds (distance) C4'-P energy: -15.237
bonds (distance) P-C4' energy: -19.132
flat angles C4'-P-C4' energy: -16.707
flat angles P-C4'-P energy: -15.471
tors. eta vs tors. theta energy: -18.629
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -205.147736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.147736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.720693 (E_RNA)
where:
Base-Base interactions energy: -140.480
where: short stacking energy: -52.863
Base-Backbone interact. energy: 1.124
local terms energy: -67.018694
where:
bonds (distance) C4'-P energy: -15.905
bonds (distance) P-C4' energy: -10.353
flat angles C4'-P-C4' energy: -15.518
flat angles P-C4'-P energy: -15.064
tors. eta vs tors. theta energy: -10.178
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -181.938852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.938852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.811618 (E_RNA)
where:
Base-Base interactions energy: -119.484
where: short stacking energy: -45.845
Base-Backbone interact. energy: -0.543
local terms energy: -65.196870
where:
bonds (distance) C4'-P energy: -12.362
bonds (distance) P-C4' energy: -16.125
flat angles C4'-P-C4' energy: -11.943
flat angles P-C4'-P energy: -12.787
tors. eta vs tors. theta energy: -11.981
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -166.949618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.949618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.003033 (E_RNA)
where:
Base-Base interactions energy: -111.821
where: short stacking energy: -36.517
Base-Backbone interact. energy: -0.255
local terms energy: -59.635800
where:
bonds (distance) C4'-P energy: -19.812
bonds (distance) P-C4' energy: -13.969
flat angles C4'-P-C4' energy: -7.063
flat angles P-C4'-P energy: -10.396
tors. eta vs tors. theta energy: -8.395
Dist. restrs. and SS energy: 4.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -148.835135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.835135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.049379 (E_RNA)
where:
Base-Base interactions energy: -98.040
where: short stacking energy: -33.983
Base-Backbone interact. energy: -0.314
local terms energy: -55.287715
where:
bonds (distance) C4'-P energy: -17.304
bonds (distance) P-C4' energy: -10.377
flat angles C4'-P-C4' energy: -16.057
flat angles P-C4'-P energy: -3.451
tors. eta vs tors. theta energy: -8.099
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.592 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -161.665762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.665762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.362699 (E_RNA)
where:
Base-Base interactions energy: -107.562
where: short stacking energy: -34.578
Base-Backbone interact. energy: -0.078
local terms energy: -55.839755
where:
bonds (distance) C4'-P energy: -10.303
bonds (distance) P-C4' energy: -13.930
flat angles C4'-P-C4' energy: -14.193
flat angles P-C4'-P energy: -11.162
tors. eta vs tors. theta energy: -6.253
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -118.661936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.661936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.026295 (E_RNA)
where:
Base-Base interactions energy: -73.801
where: short stacking energy: -29.374
Base-Backbone interact. energy: -0.267
local terms energy: -50.958615
where:
bonds (distance) C4'-P energy: -13.902
bonds (distance) P-C4' energy: -17.891
flat angles C4'-P-C4' energy: -5.669
flat angles P-C4'-P energy: -7.264
tors. eta vs tors. theta energy: -6.234
Dist. restrs. and SS energy: 6.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -226.532987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.532987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.811684 (E_RNA)
where:
Base-Base interactions energy: -149.581
where: short stacking energy: -62.850
Base-Backbone interact. energy: -0.544
local terms energy: -76.991920
where:
bonds (distance) C4'-P energy: -12.799
bonds (distance) P-C4' energy: -20.701
flat angles C4'-P-C4' energy: -17.889
flat angles P-C4'-P energy: -9.404
tors. eta vs tors. theta energy: -16.199
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -225.655164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.655164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.758190 (E_RNA)
where:
Base-Base interactions energy: -148.680
where: short stacking energy: -68.229
Base-Backbone interact. energy: -0.641
local terms energy: -76.773257
where:
bonds (distance) C4'-P energy: -13.535
bonds (distance) P-C4' energy: -14.927
flat angles C4'-P-C4' energy: -17.562
flat angles P-C4'-P energy: -13.125
tors. eta vs tors. theta energy: -17.624
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -212.174646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.174646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.174646 (E_RNA)
where:
Base-Base interactions energy: -139.622
where: short stacking energy: -59.401
Base-Backbone interact. energy: -0.128
local terms energy: -72.424282
where:
bonds (distance) C4'-P energy: -13.942
bonds (distance) P-C4' energy: -20.444
flat angles C4'-P-C4' energy: -13.974
flat angles P-C4'-P energy: -11.761
tors. eta vs tors. theta energy: -12.303
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: 75
Temperature: 1.092857
Total energy: -200.271974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.271974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.647287 (E_RNA)
where:
Base-Base interactions energy: -133.520
where: short stacking energy: -47.589
Base-Backbone interact. energy: -0.116
local terms energy: -67.970847
where:
bonds (distance) C4'-P energy: -16.281
bonds (distance) P-C4' energy: -16.012
flat angles C4'-P-C4' energy: -16.667
flat angles P-C4'-P energy: -7.606
tors. eta vs tors. theta energy: -11.404
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -161.421095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.421095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.387216 (E_RNA)
where:
Base-Base interactions energy: -109.063
where: short stacking energy: -37.315
Base-Backbone interact. energy: -0.115
local terms energy: -58.414177
where:
bonds (distance) C4'-P energy: -15.496
bonds (distance) P-C4' energy: -13.325
flat angles C4'-P-C4' energy: -12.057
flat angles P-C4'-P energy: -8.740
tors. eta vs tors. theta energy: -8.796
Dist. restrs. and SS energy: 5.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -160.388148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.388148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.362498 (E_RNA)
where:
Base-Base interactions energy: -109.853
where: short stacking energy: -38.766
Base-Backbone interact. energy: -0.376
local terms energy: -51.133903
where:
bonds (distance) C4'-P energy: -5.702
bonds (distance) P-C4' energy: -18.519
flat angles C4'-P-C4' energy: -10.260
flat angles P-C4'-P energy: -12.417
tors. eta vs tors. theta energy: -4.237
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -146.910470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.910470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.816880 (E_RNA)
where:
Base-Base interactions energy: -97.534
where: short stacking energy: -42.574
Base-Backbone interact. energy: 1.335
local terms energy: -59.194401
where:
bonds (distance) C4'-P energy: -14.874
bonds (distance) P-C4' energy: -17.321
flat angles C4'-P-C4' energy: -13.094
flat angles P-C4'-P energy: -5.065
tors. eta vs tors. theta energy: -8.841
Dist. restrs. and SS energy: 7.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -103.400512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.400512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.379870 (E_RNA)
where:
Base-Base interactions energy: -76.249
where: short stacking energy: -39.831
Base-Backbone interact. energy: -0.310
local terms energy: -40.821003
where:
bonds (distance) C4'-P energy: -8.149
bonds (distance) P-C4' energy: -9.489
flat angles C4'-P-C4' energy: -10.910
flat angles P-C4'-P energy: -2.801
tors. eta vs tors. theta energy: -9.472
Dist. restrs. and SS energy: 13.979 (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: 6
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -230.359472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.359472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.436857 (E_RNA)
where:
Base-Base interactions energy: -152.969
where: short stacking energy: -67.144
Base-Backbone interact. energy: -0.263
local terms energy: -77.204926
where:
bonds (distance) C4'-P energy: -13.771
bonds (distance) P-C4' energy: -19.327
flat angles C4'-P-C4' energy: -16.171
flat angles P-C4'-P energy: -12.760
tors. eta vs tors. theta energy: -15.175
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -239.978019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.978019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.055698 (E_RNA)
where:
Base-Base interactions energy: -164.099
where: short stacking energy: -66.929
Base-Backbone interact. energy: -0.471
local terms energy: -77.184341
where:
bonds (distance) C4'-P energy: -18.632
bonds (distance) P-C4' energy: -9.525
flat angles C4'-P-C4' energy: -19.599
flat angles P-C4'-P energy: -11.043
tors. eta vs tors. theta energy: -18.385
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -216.983342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.983342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.471573 (E_RNA)
where:
Base-Base interactions energy: -146.039
where: short stacking energy: -62.756
Base-Backbone interact. energy: -0.063
local terms energy: -73.606768
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -17.308
flat angles C4'-P-C4' energy: -13.151
flat angles P-C4'-P energy: -11.576
tors. eta vs tors. theta energy: -14.646
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -195.512156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.512156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.582098 (E_RNA)
where:
Base-Base interactions energy: -137.987
where: short stacking energy: -52.302
Base-Backbone interact. energy: 1.972
local terms energy: -63.485357
where:
bonds (distance) C4'-P energy: -13.908
bonds (distance) P-C4' energy: -16.980
flat angles C4'-P-C4' energy: -14.733
flat angles P-C4'-P energy: -5.756
tors. eta vs tors. theta energy: -12.109
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.918 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -199.028633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.028633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.338565 (E_RNA)
where:
Base-Base interactions energy: -125.423
where: short stacking energy: -50.312
Base-Backbone interact. energy: -0.112
local terms energy: -73.804154
where:
bonds (distance) C4'-P energy: -18.090
bonds (distance) P-C4' energy: -16.900
flat angles C4'-P-C4' energy: -14.577
flat angles P-C4'-P energy: -11.510
tors. eta vs tors. theta energy: -12.729
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: 7
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -153.140442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.140442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.800434 (E_RNA)
where:
Base-Base interactions energy: -94.886
where: short stacking energy: -33.995
Base-Backbone interact. energy: -0.351
local terms energy: -67.562948
where:
bonds (distance) C4'-P energy: -13.157
bonds (distance) P-C4' energy: -16.312
flat angles C4'-P-C4' energy: -14.294
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -8.322
Dist. restrs. and SS energy: 9.660 (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: 2
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -113.112372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.112372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.331984 (E_RNA)
where:
Base-Base interactions energy: -73.153
where: short stacking energy: -25.126
Base-Backbone interact. energy: -0.452
local terms energy: -43.727350
where:
bonds (distance) C4'-P energy: -13.005
bonds (distance) P-C4' energy: -13.511
flat angles C4'-P-C4' energy: -7.584
flat angles P-C4'-P energy: -6.839
tors. eta vs tors. theta energy: -2.788
Dist. restrs. and SS energy: 4.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -162.522315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.522315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.302675 (E_RNA)
where:
Base-Base interactions energy: -110.985
where: short stacking energy: -47.561
Base-Backbone interact. energy: 0.697
local terms energy: -57.446142
where:
bonds (distance) C4'-P energy: -12.895
bonds (distance) P-C4' energy: -11.990
flat angles C4'-P-C4' energy: -13.737
flat angles P-C4'-P energy: -3.853
tors. eta vs tors. theta energy: -14.972
Dist. restrs. and SS energy: 4.780 (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: 6
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -233.497967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.497967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.617425 (E_RNA)
where:
Base-Base interactions energy: -153.033
where: short stacking energy: -62.910
Base-Backbone interact. energy: -1.209
local terms energy: -79.684197
where:
bonds (distance) C4'-P energy: -16.279
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -17.215
flat angles P-C4'-P energy: -12.091
tors. eta vs tors. theta energy: -16.312
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -223.472479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.472479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.252216 (E_RNA)
where:
Base-Base interactions energy: -151.390
where: short stacking energy: -57.992
Base-Backbone interact. energy: -0.432
local terms energy: -72.430210
where:
bonds (distance) C4'-P energy: -15.790
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -13.729
flat angles P-C4'-P energy: -9.843
tors. eta vs tors. theta energy: -16.558
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -209.198198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.198198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.438461 (E_RNA)
where:
Base-Base interactions energy: -144.115
where: short stacking energy: -54.541
Base-Backbone interact. energy: -0.051
local terms energy: -65.862323
where:
bonds (distance) C4'-P energy: -12.728
bonds (distance) P-C4' energy: -16.277
flat angles C4'-P-C4' energy: -9.298
flat angles P-C4'-P energy: -12.156
tors. eta vs tors. theta energy: -15.403
Dist. restrs. and SS energy: 0.240 (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: 1
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -222.438556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.438556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.797550 (E_RNA)
where:
Base-Base interactions energy: -142.957
where: short stacking energy: -67.503
Base-Backbone interact. energy: 0.114
local terms energy: -81.437507
where:
bonds (distance) C4'-P energy: -15.925
bonds (distance) P-C4' energy: -15.314
flat angles C4'-P-C4' energy: -18.285
flat angles P-C4'-P energy: -12.938
tors. eta vs tors. theta energy: -18.975
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -203.962267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.962267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.550735 (E_RNA)
where:
Base-Base interactions energy: -136.754
where: short stacking energy: -50.616
Base-Backbone interact. energy: 0.097
local terms energy: -67.893185
where:
bonds (distance) C4'-P energy: -15.780
bonds (distance) P-C4' energy: -13.344
flat angles C4'-P-C4' energy: -12.339
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: -15.397
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -172.848929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.848929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.888011 (E_RNA)
where:
Base-Base interactions energy: -114.903
where: short stacking energy: -42.909
Base-Backbone interact. energy: -0.007
local terms energy: -61.038645
where:
bonds (distance) C4'-P energy: -16.697
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -11.811
flat angles P-C4'-P energy: -11.035
tors. eta vs tors. theta energy: -3.686
Dist. restrs. and SS energy: 2.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -142.113013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.113013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.551257 (E_RNA)
where:
Base-Base interactions energy: -90.467
where: short stacking energy: -35.179
Base-Backbone interact. energy: -0.070
local terms energy: -54.013733
where:
bonds (distance) C4'-P energy: -16.690
bonds (distance) P-C4' energy: -14.398
flat angles C4'-P-C4' energy: -12.437
flat angles P-C4'-P energy: -5.679
tors. eta vs tors. theta energy: -4.810
Dist. restrs. and SS energy: 2.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -157.367688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.367688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.951217 (E_RNA)
where:
Base-Base interactions energy: -111.118
where: short stacking energy: -45.585
Base-Backbone interact. energy: 1.844
local terms energy: -49.677479
where:
bonds (distance) C4'-P energy: -5.035
bonds (distance) P-C4' energy: -13.084
flat angles C4'-P-C4' energy: -9.570
flat angles P-C4'-P energy: -9.133
tors. eta vs tors. theta energy: -12.855
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: 1, replica: 8
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -228.686186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.686186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.799406 (E_RNA)
where:
Base-Base interactions energy: -148.806
where: short stacking energy: -66.010
Base-Backbone interact. energy: -0.012
local terms energy: -80.277008
where:
bonds (distance) C4'-P energy: -17.452
bonds (distance) P-C4' energy: -18.731
flat angles C4'-P-C4' energy: -18.434
flat angles P-C4'-P energy: -7.807
tors. eta vs tors. theta energy: -17.852
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -223.073152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.073152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.243566 (E_RNA)
where:
Base-Base interactions energy: -149.434
where: short stacking energy: -59.462
Base-Backbone interact. energy: -0.588
local terms energy: -73.933070
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -17.166
flat angles C4'-P-C4' energy: -13.491
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -16.452
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -220.240827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.240827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.479429 (E_RNA)
where:
Base-Base interactions energy: -148.663
where: short stacking energy: -63.746
Base-Backbone interact. energy: -0.269
local terms energy: -73.621378
where:
bonds (distance) C4'-P energy: -13.537
bonds (distance) P-C4' energy: -16.686
flat angles C4'-P-C4' energy: -15.019
flat angles P-C4'-P energy: -11.916
tors. eta vs tors. theta energy: -16.462
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -225.248959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.248959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.867110 (E_RNA)
where:
Base-Base interactions energy: -147.210
where: short stacking energy: -68.867
Base-Backbone interact. energy: 1.005
local terms energy: -79.662866
where:
bonds (distance) C4'-P energy: -14.630
bonds (distance) P-C4' energy: -13.016
flat angles C4'-P-C4' energy: -20.313
flat angles P-C4'-P energy: -12.863
tors. eta vs tors. theta energy: -18.842
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -213.500108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.500108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.075336 (E_RNA)
where:
Base-Base interactions energy: -145.332
where: short stacking energy: -57.799
Base-Backbone interact. energy: -0.077
local terms energy: -68.666012
where:
bonds (distance) C4'-P energy: -12.794
bonds (distance) P-C4' energy: -13.200
flat angles C4'-P-C4' energy: -15.036
flat angles P-C4'-P energy: -11.337
tors. eta vs tors. theta energy: -16.299
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: 6, replica: 7
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -169.627561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.627561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.711766 (E_RNA)
where:
Base-Base interactions energy: -102.729
where: short stacking energy: -42.757
Base-Backbone interact. energy: -0.019
local terms energy: -71.469332
where:
bonds (distance) C4'-P energy: -16.546
bonds (distance) P-C4' energy: -17.866
flat angles C4'-P-C4' energy: -13.818
flat angles P-C4'-P energy: -11.335
tors. eta vs tors. theta energy: -11.905
Dist. restrs. and SS energy: 4.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -154.186225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.186225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.940927 (E_RNA)
where:
Base-Base interactions energy: -94.545
where: short stacking energy: -37.452
Base-Backbone interact. energy: -0.129
local terms energy: -65.267038
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -18.661
flat angles C4'-P-C4' energy: -15.208
flat angles P-C4'-P energy: -2.123
tors. eta vs tors. theta energy: -12.818
Dist. restrs. and SS energy: 5.755 (S_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: 78
Temperature: 1.350000
Total energy: -126.776596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.776596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.492680 (E_RNA)
where:
Base-Base interactions energy: -74.349
where: short stacking energy: -26.586
Base-Backbone interact. energy: -0.132
local terms energy: -56.221640
where:
bonds (distance) C4'-P energy: -14.472
bonds (distance) P-C4' energy: -14.050
flat angles C4'-P-C4' energy: -13.410
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -3.289
Dist. restrs. and SS energy: 3.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -226.676411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.676411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.272648 (E_RNA)
where:
Base-Base interactions energy: -145.743
where: short stacking energy: -65.799
Base-Backbone interact. energy: -0.548
local terms energy: -81.725985
where:
bonds (distance) C4'-P energy: -17.159
bonds (distance) P-C4' energy: -16.916
flat angles C4'-P-C4' energy: -14.893
flat angles P-C4'-P energy: -14.139
tors. eta vs tors. theta energy: -18.618
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -220.157115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.157115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.584721 (E_RNA)
where:
Base-Base interactions energy: -149.852
where: short stacking energy: -63.326
Base-Backbone interact. energy: -0.411
local terms energy: -71.639092
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -11.865
flat angles P-C4'-P energy: -8.926
tors. eta vs tors. theta energy: -16.521
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -219.246048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.246048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.399029 (E_RNA)
where:
Base-Base interactions energy: -146.272
where: short stacking energy: -60.305
Base-Backbone interact. energy: -0.687
local terms energy: -72.444018
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -11.964
flat angles C4'-P-C4' energy: -16.408
flat angles P-C4'-P energy: -10.655
tors. eta vs tors. theta energy: -16.205
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -202.402375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.402375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.629838 (E_RNA)
where:
Base-Base interactions energy: -131.494
where: short stacking energy: -50.217
Base-Backbone interact. energy: -0.402
local terms energy: -71.509773
where:
bonds (distance) C4'-P energy: -15.917
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -14.120
flat angles P-C4'-P energy: -13.232
tors. eta vs tors. theta energy: -9.402
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -200.260360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.260360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.625819 (E_RNA)
where:
Base-Base interactions energy: -128.897
where: short stacking energy: -48.794
Base-Backbone interact. energy: -0.160
local terms energy: -71.568102
where:
bonds (distance) C4'-P energy: -17.235
bonds (distance) P-C4' energy: -15.908
flat angles C4'-P-C4' energy: -15.761
flat angles P-C4'-P energy: -9.934
tors. eta vs tors. theta energy: -12.730
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: 6, replica: 5
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -128.866871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.866871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.005090 (E_RNA)
where:
Base-Base interactions energy: -88.962
where: short stacking energy: -37.570
Base-Backbone interact. energy: -0.730
local terms energy: -46.312684
where:
bonds (distance) C4'-P energy: -12.202
bonds (distance) P-C4' energy: -14.108
flat angles C4'-P-C4' energy: -9.029
flat angles P-C4'-P energy: -8.703
tors. eta vs tors. theta energy: -2.271
Dist. restrs. and SS energy: 7.138 (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: 7
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -166.482662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.482662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.987985 (E_RNA)
where:
Base-Base interactions energy: -120.019
where: short stacking energy: -50.330
Base-Backbone interact. energy: -0.005
local terms energy: -51.683497
where:
bonds (distance) C4'-P energy: -10.104
bonds (distance) P-C4' energy: -18.452
flat angles C4'-P-C4' energy: -10.439
flat angles P-C4'-P energy: -4.584
tors. eta vs tors. theta energy: -8.106
Dist. restrs. and SS energy: 3.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -152.723513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.723513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.112798 (E_RNA)
where:
Base-Base interactions energy: -92.433
where: short stacking energy: -32.916
Base-Backbone interact. energy: -0.008
local terms energy: -63.672169
where:
bonds (distance) C4'-P energy: -15.216
bonds (distance) P-C4' energy: -13.884
flat angles C4'-P-C4' energy: -8.617
flat angles P-C4'-P energy: -14.787
tors. eta vs tors. theta energy: -11.168
Dist. restrs. and SS energy: 3.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -226.255099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.255099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.866257 (E_RNA)
where:
Base-Base interactions energy: -150.415
where: short stacking energy: -69.168
Base-Backbone interact. energy: -0.330
local terms energy: -76.190320
where:
bonds (distance) C4'-P energy: -13.406
bonds (distance) P-C4' energy: -15.842
flat angles C4'-P-C4' energy: -18.179
flat angles P-C4'-P energy: -9.367
tors. eta vs tors. theta energy: -19.397
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -229.851077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.851077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.040325 (E_RNA)
where:
Base-Base interactions energy: -152.368
where: short stacking energy: -69.682
Base-Backbone interact. energy: 0.377
local terms energy: -78.647199
where:
bonds (distance) C4'-P energy: -11.980
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -19.203
flat angles P-C4'-P energy: -10.909
tors. eta vs tors. theta energy: -18.787
Dist. restrs. and SS energy: 0.189 (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: 4
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -205.471814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.471814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.044468 (E_RNA)
where:
Base-Base interactions energy: -134.347
where: short stacking energy: -55.209
Base-Backbone interact. energy: 1.663
local terms energy: -74.300322
where:
bonds (distance) C4'-P energy: -17.398
bonds (distance) P-C4' energy: -15.557
flat angles C4'-P-C4' energy: -16.610
flat angles P-C4'-P energy: -13.415
tors. eta vs tors. theta energy: -11.320
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -216.812019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.812019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.823164 (E_RNA)
where:
Base-Base interactions energy: -146.051
where: short stacking energy: -63.038
Base-Backbone interact. energy: -0.460
local terms energy: -70.311502
where:
bonds (distance) C4'-P energy: -12.133
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -15.943
flat angles P-C4'-P energy: -11.006
tors. eta vs tors. theta energy: -13.802
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -189.337685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.337685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.993156 (E_RNA)
where:
Base-Base interactions energy: -121.456
where: short stacking energy: -43.040
Base-Backbone interact. energy: -0.314
local terms energy: -68.616374
where:
bonds (distance) C4'-P energy: -13.532
bonds (distance) P-C4' energy: -18.318
flat angles C4'-P-C4' energy: -13.674
flat angles P-C4'-P energy: -11.383
tors. eta vs tors. theta energy: -11.709
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -144.211725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.211725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.979466 (E_RNA)
where:
Base-Base interactions energy: -95.734
where: short stacking energy: -36.691
Base-Backbone interact. energy: -0.116
local terms energy: -51.128826
where:
bonds (distance) C4'-P energy: -17.788
bonds (distance) P-C4' energy: -5.515
flat angles C4'-P-C4' energy: -16.072
flat angles P-C4'-P energy: -1.639
tors. eta vs tors. theta energy: -10.113
Dist. restrs. and SS energy: 2.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -141.494012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.494012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.369001 (E_RNA)
where:
Base-Base interactions energy: -89.457
where: short stacking energy: -35.291
Base-Backbone interact. energy: -0.011
local terms energy: -56.900984
where:
bonds (distance) C4'-P energy: -14.451
bonds (distance) P-C4' energy: -15.239
flat angles C4'-P-C4' energy: -14.309
flat angles P-C4'-P energy: -3.557
tors. eta vs tors. theta energy: -9.345
Dist. restrs. and SS energy: 4.875 (S_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: 80
Temperature: 1.350000
Total energy: -169.539106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.539106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.702360 (E_RNA)
where:
Base-Base interactions energy: -119.462
where: short stacking energy: -51.187
Base-Backbone interact. energy: -0.566
local terms energy: -54.842101
where:
bonds (distance) C4'-P energy: -12.767
bonds (distance) P-C4' energy: -17.132
flat angles C4'-P-C4' energy: -9.862
flat angles P-C4'-P energy: -3.977
tors. eta vs tors. theta energy: -11.104
Dist. restrs. and SS energy: 5.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -229.449839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.449839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.707039 (E_RNA)
where:
Base-Base interactions energy: -148.778
where: short stacking energy: -67.468
Base-Backbone interact. energy: 0.670
local terms energy: -81.599689
where:
bonds (distance) C4'-P energy: -15.381
bonds (distance) P-C4' energy: -19.244
flat angles C4'-P-C4' energy: -16.537
flat angles P-C4'-P energy: -12.280
tors. eta vs tors. theta energy: -18.157
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: 8
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -225.991585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.991585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.200179 (E_RNA)
where:
Base-Base interactions energy: -147.702
where: short stacking energy: -63.088
Base-Backbone interact. energy: -0.338
local terms energy: -79.085339
where:
bonds (distance) C4'-P energy: -14.060
bonds (distance) P-C4' energy: -17.438
flat angles C4'-P-C4' energy: -16.276
flat angles P-C4'-P energy: -11.213
tors. eta vs tors. theta energy: -20.098
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -196.632243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.632243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.832195 (E_RNA)
where:
Base-Base interactions energy: -129.509
where: short stacking energy: -51.518
Base-Backbone interact. energy: -0.436
local terms energy: -69.219182
where:
bonds (distance) C4'-P energy: -16.418
bonds (distance) P-C4' energy: -14.689
flat angles C4'-P-C4' energy: -15.450
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -11.597
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -213.057959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.057959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.189782 (E_RNA)
where:
Base-Base interactions energy: -137.801
where: short stacking energy: -59.320
Base-Backbone interact. energy: -1.327
local terms energy: -74.061922
where:
bonds (distance) C4'-P energy: -15.677
bonds (distance) P-C4' energy: -18.140
flat angles C4'-P-C4' energy: -13.571
flat angles P-C4'-P energy: -9.911
tors. eta vs tors. theta energy: -16.763
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: 3
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -197.863683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.863683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.506643 (E_RNA)
where:
Base-Base interactions energy: -133.092
where: short stacking energy: -50.979
Base-Backbone interact. energy: -0.261
local terms energy: -65.274143
where:
bonds (distance) C4'-P energy: -12.927
bonds (distance) P-C4' energy: -18.090
flat angles C4'-P-C4' energy: -12.284
flat angles P-C4'-P energy: -10.444
tors. eta vs tors. theta energy: -11.529
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -190.905125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.905125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.379546 (E_RNA)
where:
Base-Base interactions energy: -126.566
where: short stacking energy: -57.327
Base-Backbone interact. energy: -0.018
local terms energy: -66.796210
where:
bonds (distance) C4'-P energy: -12.890
bonds (distance) P-C4' energy: -17.414
flat angles C4'-P-C4' energy: -10.397
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -14.049
Dist. restrs. and SS energy: 2.474 (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: 5
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -129.785637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.785637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.842201 (E_RNA)
where:
Base-Base interactions energy: -74.369
where: short stacking energy: -25.539
Base-Backbone interact. energy: -1.236
local terms energy: -60.236872
where:
bonds (distance) C4'-P energy: -17.088
bonds (distance) P-C4' energy: -16.015
flat angles C4'-P-C4' energy: -11.273
flat angles P-C4'-P energy: -9.416
tors. eta vs tors. theta energy: -6.445
Dist. restrs. and SS energy: 6.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -137.799440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.799440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.904231 (E_RNA)
where:
Base-Base interactions energy: -89.251
where: short stacking energy: -30.034
Base-Backbone interact. energy: -0.385
local terms energy: -53.268625
where:
bonds (distance) C4'-P energy: -13.089
bonds (distance) P-C4' energy: -11.680
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -7.682
tors. eta vs tors. theta energy: -2.629
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: 1, replica: 1
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -238.927554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.927554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.068630 (E_RNA)
where:
Base-Base interactions energy: -158.169
where: short stacking energy: -72.212
Base-Backbone interact. energy: 0.850
local terms energy: -81.749428
where:
bonds (distance) C4'-P energy: -15.155
bonds (distance) P-C4' energy: -17.326
flat angles C4'-P-C4' energy: -14.977
flat angles P-C4'-P energy: -14.307
tors. eta vs tors. theta energy: -19.985
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: 8
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -225.401285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.401285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.754500 (E_RNA)
where:
Base-Base interactions energy: -142.114
where: short stacking energy: -63.424
Base-Backbone interact. energy: -0.321
local terms energy: -83.727999
where:
bonds (distance) C4'-P energy: -19.163
bonds (distance) P-C4' energy: -18.991
flat angles C4'-P-C4' energy: -16.664
flat angles P-C4'-P energy: -10.473
tors. eta vs tors. theta energy: -18.437
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -214.135758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.135758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.229684 (E_RNA)
where:
Base-Base interactions energy: -140.432
where: short stacking energy: -53.928
Base-Backbone interact. energy: -1.041
local terms energy: -73.036152
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -22.226
flat angles C4'-P-C4' energy: -15.645
flat angles P-C4'-P energy: -11.974
tors. eta vs tors. theta energy: -14.378
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -199.979272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.979272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.690673 (E_RNA)
where:
Base-Base interactions energy: -131.790
where: short stacking energy: -48.108
Base-Backbone interact. energy: -0.442
local terms energy: -69.664800
where:
bonds (distance) C4'-P energy: -12.658
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -16.002
flat angles P-C4'-P energy: -12.824
tors. eta vs tors. theta energy: -10.246
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -203.555967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.555967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.904702 (E_RNA)
where:
Base-Base interactions energy: -130.455
where: short stacking energy: -59.063
Base-Backbone interact. energy: -0.021
local terms energy: -75.428599
where:
bonds (distance) C4'-P energy: -15.361
bonds (distance) P-C4' energy: -20.045
flat angles C4'-P-C4' energy: -14.094
flat angles P-C4'-P energy: -7.006
tors. eta vs tors. theta energy: -18.923
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -171.736062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.736062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.588459 (E_RNA)
where:
Base-Base interactions energy: -107.415
where: short stacking energy: -39.532
Base-Backbone interact. energy: -0.360
local terms energy: -64.813641
where:
bonds (distance) C4'-P energy: -19.894
bonds (distance) P-C4' energy: -12.444
flat angles C4'-P-C4' energy: -12.737
flat angles P-C4'-P energy: -10.452
tors. eta vs tors. theta energy: -9.287
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -148.953909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.953909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.908986 (E_RNA)
where:
Base-Base interactions energy: -97.685
where: short stacking energy: -35.394
Base-Backbone interact. energy: -1.409
local terms energy: -54.815710
where:
bonds (distance) C4'-P energy: -12.634
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -14.535
flat angles P-C4'-P energy: -10.524
tors. eta vs tors. theta energy: -8.247
Dist. restrs. and SS energy: 4.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -86.592388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.592388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.045808 (E_RNA)
where:
Base-Base interactions energy: -51.623
where: short stacking energy: -23.782
Base-Backbone interact. energy: 2.088
local terms energy: -50.511154
where:
bonds (distance) C4'-P energy: -14.430
bonds (distance) P-C4' energy: -15.165
flat angles C4'-P-C4' energy: -10.556
flat angles P-C4'-P energy: -7.102
tors. eta vs tors. theta energy: -3.259
Dist. restrs. and SS energy: 13.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -235.406831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.406831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.481644 (E_RNA)
where:
Base-Base interactions energy: -148.795
where: short stacking energy: -61.500
Base-Backbone interact. energy: 0.579
local terms energy: -87.266057
where:
bonds (distance) C4'-P energy: -15.735
bonds (distance) P-C4' energy: -18.561
flat angles C4'-P-C4' energy: -18.703
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -21.822
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -223.839157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.839157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.018893 (E_RNA)
where:
Base-Base interactions energy: -152.997
where: short stacking energy: -63.678
Base-Backbone interact. energy: -0.424
local terms energy: -70.597613
where:
bonds (distance) C4'-P energy: -17.200
bonds (distance) P-C4' energy: -15.022
flat angles C4'-P-C4' energy: -8.966
flat angles P-C4'-P energy: -10.106
tors. eta vs tors. theta energy: -19.303
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: 3, replica: 6
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -216.500522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.500522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.505476 (E_RNA)
where:
Base-Base interactions energy: -143.760
where: short stacking energy: -57.460
Base-Backbone interact. energy: -0.990
local terms energy: -71.755333
where:
bonds (distance) C4'-P energy: -15.096
bonds (distance) P-C4' energy: -12.637
flat angles C4'-P-C4' energy: -17.709
flat angles P-C4'-P energy: -12.545
tors. eta vs tors. theta energy: -13.769
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -213.197971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.197971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.032969 (E_RNA)
where:
Base-Base interactions energy: -137.457
where: short stacking energy: -56.200
Base-Backbone interact. energy: -0.145
local terms energy: -76.430851
where:
bonds (distance) C4'-P energy: -15.117
bonds (distance) P-C4' energy: -19.256
flat angles C4'-P-C4' energy: -14.873
flat angles P-C4'-P energy: -10.453
tors. eta vs tors. theta energy: -16.733
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: 4
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -195.149519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.149519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.572607 (E_RNA)
where:
Base-Base interactions energy: -135.669
where: short stacking energy: -52.374
Base-Backbone interact. energy: -0.467
local terms energy: -59.436999
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -15.950
flat angles C4'-P-C4' energy: -6.029
flat angles P-C4'-P energy: -9.735
tors. eta vs tors. theta energy: -9.705
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -148.441286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.441286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.594054 (E_RNA)
where:
Base-Base interactions energy: -96.819
where: short stacking energy: -30.672
Base-Backbone interact. energy: -0.194
local terms energy: -54.581464
where:
bonds (distance) C4'-P energy: -14.363
bonds (distance) P-C4' energy: -14.547
flat angles C4'-P-C4' energy: -12.270
flat angles P-C4'-P energy: -6.446
tors. eta vs tors. theta energy: -6.955
Dist. restrs. and SS energy: 3.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -170.252772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.252772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.259269 (E_RNA)
where:
Base-Base interactions energy: -113.070
where: short stacking energy: -42.181
Base-Backbone interact. energy: -0.198
local terms energy: -58.990622
where:
bonds (distance) C4'-P energy: -17.762
bonds (distance) P-C4' energy: -16.432
flat angles C4'-P-C4' energy: -5.830
flat angles P-C4'-P energy: -7.994
tors. eta vs tors. theta energy: -10.972
Dist. restrs. and SS energy: 2.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -129.779620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.779620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.710012 (E_RNA)
where:
Base-Base interactions energy: -82.740
where: short stacking energy: -30.045
Base-Backbone interact. energy: -1.197
local terms energy: -52.773040
where:
bonds (distance) C4'-P energy: -12.902
bonds (distance) P-C4' energy: -18.188
flat angles C4'-P-C4' energy: -10.815
flat angles P-C4'-P energy: -2.376
tors. eta vs tors. theta energy: -8.493
Dist. restrs. and SS energy: 6.930 (S_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: -222.787876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.787876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.978129 (E_RNA)
where:
Base-Base interactions energy: -145.955
where: short stacking energy: -59.928
Base-Backbone interact. energy: -0.645
local terms energy: -76.529396
where:
bonds (distance) C4'-P energy: -16.690
bonds (distance) P-C4' energy: -16.204
flat angles C4'-P-C4' energy: -14.643
flat angles P-C4'-P energy: -11.604
tors. eta vs tors. theta energy: -17.389
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -234.534181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.534181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.612468 (E_RNA)
where:
Base-Base interactions energy: -151.198
where: short stacking energy: -64.657
Base-Backbone interact. energy: -0.428
local terms energy: -82.987029
where:
bonds (distance) C4'-P energy: -15.863
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -17.569
flat angles P-C4'-P energy: -11.562
tors. eta vs tors. theta energy: -21.193
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: 3, replica: 2
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -214.861010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.861010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.939183 (E_RNA)
where:
Base-Base interactions energy: -131.936
where: short stacking energy: -52.808
Base-Backbone interact. energy: -0.066
local terms energy: -82.937408
where:
bonds (distance) C4'-P energy: -13.168
bonds (distance) P-C4' energy: -19.552
flat angles C4'-P-C4' energy: -17.833
flat angles P-C4'-P energy: -14.405
tors. eta vs tors. theta energy: -17.980
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: 4, replica: 6
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -201.128135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.128135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.747656 (E_RNA)
where:
Base-Base interactions energy: -134.195
where: short stacking energy: -54.458
Base-Backbone interact. energy: -0.968
local terms energy: -66.584513
where:
bonds (distance) C4'-P energy: -11.203
bonds (distance) P-C4' energy: -17.956
flat angles C4'-P-C4' energy: -13.941
flat angles P-C4'-P energy: -11.556
tors. eta vs tors. theta energy: -11.929
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -186.704539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.704539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.143353 (E_RNA)
where:
Base-Base interactions energy: -130.224
where: short stacking energy: -44.243
Base-Backbone interact. energy: 0.325
local terms energy: -59.243849
where:
bonds (distance) C4'-P energy: -13.569
bonds (distance) P-C4' energy: -12.147
flat angles C4'-P-C4' energy: -11.991
flat angles P-C4'-P energy: -8.453
tors. eta vs tors. theta energy: -13.083
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -179.201312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.201312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.024240 (E_RNA)
where:
Base-Base interactions energy: -114.534
where: short stacking energy: -42.502
Base-Backbone interact. energy: -0.166
local terms energy: -69.323979
where:
bonds (distance) C4'-P energy: -14.033
bonds (distance) P-C4' energy: -17.216
flat angles C4'-P-C4' energy: -15.019
flat angles P-C4'-P energy: -10.119
tors. eta vs tors. theta energy: -12.937
Dist. restrs. and SS energy: 4.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -160.923222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.923222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.946234 (E_RNA)
where:
Base-Base interactions energy: -104.270
where: short stacking energy: -36.487
Base-Backbone interact. energy: -0.048
local terms energy: -57.696096
where:
bonds (distance) C4'-P energy: -13.884
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -13.444
flat angles P-C4'-P energy: -6.856
tors. eta vs tors. theta energy: -6.254
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -126.029587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.029587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.407066 (E_RNA)
where:
Base-Base interactions energy: -76.184
where: short stacking energy: -28.338
Base-Backbone interact. energy: -0.060
local terms energy: -59.162494
where:
bonds (distance) C4'-P energy: -12.633
bonds (distance) P-C4' energy: -12.204
flat angles C4'-P-C4' energy: -17.415
flat angles P-C4'-P energy: -9.968
tors. eta vs tors. theta energy: -6.942
Dist. restrs. and SS energy: 9.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -223.391383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.391383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.981033 (E_RNA)
where:
Base-Base interactions energy: -145.561
where: short stacking energy: -62.406
Base-Backbone interact. energy: 0.191
local terms energy: -78.934409
where:
bonds (distance) C4'-P energy: -15.994
bonds (distance) P-C4' energy: -18.867
flat angles C4'-P-C4' energy: -16.794
flat angles P-C4'-P energy: -10.557
tors. eta vs tors. theta energy: -16.722
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -221.266130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.266130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.609056 (E_RNA)
where:
Base-Base interactions energy: -141.636
where: short stacking energy: -62.432
Base-Backbone interact. energy: -0.056
local terms energy: -79.916700
where:
bonds (distance) C4'-P energy: -14.944
bonds (distance) P-C4' energy: -16.999
flat angles C4'-P-C4' energy: -17.917
flat angles P-C4'-P energy: -13.485
tors. eta vs tors. theta energy: -16.571
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: 3, replica: 1
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -231.784919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.784919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.915537 (E_RNA)
where:
Base-Base interactions energy: -151.184
where: short stacking energy: -64.566
Base-Backbone interact. energy: -0.324
local terms energy: -80.407283
where:
bonds (distance) C4'-P energy: -18.102
bonds (distance) P-C4' energy: -13.434
flat angles C4'-P-C4' energy: -15.801
flat angles P-C4'-P energy: -11.224
tors. eta vs tors. theta energy: -21.846
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: 4, replica: 6
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -201.595381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.595381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.656729 (E_RNA)
where:
Base-Base interactions energy: -134.901
where: short stacking energy: -50.409
Base-Backbone interact. energy: -0.708
local terms energy: -67.947024
where:
bonds (distance) C4'-P energy: -14.663
bonds (distance) P-C4' energy: -16.112
flat angles C4'-P-C4' energy: -13.604
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -11.659
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -177.488404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.488404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.816615 (E_RNA)
where:
Base-Base interactions energy: -121.476
where: short stacking energy: -45.788
Base-Backbone interact. energy: -0.507
local terms energy: -56.961772
where:
bonds (distance) C4'-P energy: -13.729
bonds (distance) P-C4' energy: -13.348
flat angles C4'-P-C4' energy: -10.354
flat angles P-C4'-P energy: -7.834
tors. eta vs tors. theta energy: -11.696
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -147.475380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.475380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.376930 (E_RNA)
where:
Base-Base interactions energy: -99.004
where: short stacking energy: -35.925
Base-Backbone interact. energy: -0.066
local terms energy: -51.306541
where:
bonds (distance) C4'-P energy: -8.924
bonds (distance) P-C4' energy: -12.434
flat angles C4'-P-C4' energy: -14.656
flat angles P-C4'-P energy: -6.854
tors. eta vs tors. theta energy: -8.438
Dist. restrs. and SS energy: 2.902 (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: 3
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -136.560571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.560571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.595095 (E_RNA)
where:
Base-Base interactions energy: -88.725
where: short stacking energy: -31.227
Base-Backbone interact. energy: -0.157
local terms energy: -56.928988
where:
bonds (distance) C4'-P energy: -12.195
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -15.407
flat angles P-C4'-P energy: -3.994
tors. eta vs tors. theta energy: -8.233
Dist. restrs. and SS energy: 7.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -128.751442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.751442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.111351 (E_RNA)
where:
Base-Base interactions energy: -77.098
where: short stacking energy: -28.812
Base-Backbone interact. energy: 1.836
local terms energy: -60.848941
where:
bonds (distance) C4'-P energy: -12.959
bonds (distance) P-C4' energy: -15.276
flat angles C4'-P-C4' energy: -12.818
flat angles P-C4'-P energy: -12.532
tors. eta vs tors. theta energy: -7.264
Dist. restrs. and SS energy: 7.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -227.157974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.157974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.321801 (E_RNA)
where:
Base-Base interactions energy: -144.714
where: short stacking energy: -58.723
Base-Backbone interact. energy: -0.344
local terms energy: -82.264475
where:
bonds (distance) C4'-P energy: -16.769
bonds (distance) P-C4' energy: -18.457
flat angles C4'-P-C4' energy: -17.137
flat angles P-C4'-P energy: -12.730
tors. eta vs tors. theta energy: -17.171
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: 8
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -227.793721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.793721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.822087 (E_RNA)
where:
Base-Base interactions energy: -151.230
where: short stacking energy: -69.447
Base-Backbone interact. energy: -0.236
local terms energy: -77.388207
where:
bonds (distance) C4'-P energy: -10.497
bonds (distance) P-C4' energy: -17.923
flat angles C4'-P-C4' energy: -17.213
flat angles P-C4'-P energy: -10.535
tors. eta vs tors. theta energy: -21.220
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -224.349744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.349744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.746397 (E_RNA)
where:
Base-Base interactions energy: -149.416
where: short stacking energy: -64.518
Base-Backbone interact. energy: -0.713
local terms energy: -74.617333
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -16.373
flat angles C4'-P-C4' energy: -17.028
flat angles P-C4'-P energy: -5.678
tors. eta vs tors. theta energy: -19.825
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: 6
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -202.568905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.568905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.078917 (E_RNA)
where:
Base-Base interactions energy: -131.863
where: short stacking energy: -51.508
Base-Backbone interact. energy: -0.487
local terms energy: -71.828735
where:
bonds (distance) C4'-P energy: -13.965
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -9.973
flat angles P-C4'-P energy: -14.076
tors. eta vs tors. theta energy: -14.089
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -186.921791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.921791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.409471 (E_RNA)
where:
Base-Base interactions energy: -125.318
where: short stacking energy: -50.282
Base-Backbone interact. energy: -0.641
local terms energy: -61.451086
where:
bonds (distance) C4'-P energy: -12.671
bonds (distance) P-C4' energy: -17.816
flat angles C4'-P-C4' energy: -9.900
flat angles P-C4'-P energy: -10.729
tors. eta vs tors. theta energy: -10.335
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -152.426303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.426303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.048369 (E_RNA)
where:
Base-Base interactions energy: -98.840
where: short stacking energy: -33.868
Base-Backbone interact. energy: -0.343
local terms energy: -59.865266
where:
bonds (distance) C4'-P energy: -9.596
bonds (distance) P-C4' energy: -17.636
flat angles C4'-P-C4' energy: -13.333
flat angles P-C4'-P energy: -7.396
tors. eta vs tors. theta energy: -11.905
Dist. restrs. and SS energy: 6.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -135.506765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.506765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.922127 (E_RNA)
where:
Base-Base interactions energy: -89.059
where: short stacking energy: -30.109
Base-Backbone interact. energy: -0.126
local terms energy: -52.736953
where:
bonds (distance) C4'-P energy: -9.794
bonds (distance) P-C4' energy: -18.398
flat angles C4'-P-C4' energy: -11.611
flat angles P-C4'-P energy: -8.412
tors. eta vs tors. theta energy: -4.522
Dist. restrs. and SS energy: 6.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -138.900048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.900048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.807269 (E_RNA)
where:
Base-Base interactions energy: -89.899
where: short stacking energy: -38.461
Base-Backbone interact. energy: -0.270
local terms energy: -55.298895
where:
bonds (distance) C4'-P energy: -12.948
bonds (distance) P-C4' energy: -15.241
flat angles C4'-P-C4' energy: -13.119
flat angles P-C4'-P energy: -4.253
tors. eta vs tors. theta energy: -9.738
Dist. restrs. and SS energy: 3.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.661 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -235.366296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.366296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.484354 (E_RNA)
where:
Base-Base interactions energy: -156.431
where: short stacking energy: -67.328
Base-Backbone interact. energy: 0.211
local terms energy: -79.264063
where:
bonds (distance) C4'-P energy: -9.289
bonds (distance) P-C4' energy: -17.621
flat angles C4'-P-C4' energy: -17.610
flat angles P-C4'-P energy: -12.550
tors. eta vs tors. theta energy: -22.194
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: 1
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -224.451323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.451323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.685963 (E_RNA)
where:
Base-Base interactions energy: -148.544
where: short stacking energy: -64.852
Base-Backbone interact. energy: -0.378
local terms energy: -75.764602
where:
bonds (distance) C4'-P energy: -17.273
bonds (distance) P-C4' energy: -12.557
flat angles C4'-P-C4' energy: -15.445
flat angles P-C4'-P energy: -8.931
tors. eta vs tors. theta energy: -21.559
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: 8
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -207.476312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.476312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.503533 (E_RNA)
where:
Base-Base interactions energy: -139.526
where: short stacking energy: -51.547
Base-Backbone interact. energy: -0.159
local terms energy: -71.036890
where:
bonds (distance) C4'-P energy: -12.898
bonds (distance) P-C4' energy: -18.234
flat angles C4'-P-C4' energy: -15.747
flat angles P-C4'-P energy: -10.945
tors. eta vs tors. theta energy: -13.214
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.219 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -199.704805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.704805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.878949 (E_RNA)
where:
Base-Base interactions energy: -137.066
where: short stacking energy: -52.357
Base-Backbone interact. energy: 1.922
local terms energy: -65.171881
where:
bonds (distance) C4'-P energy: -16.397
bonds (distance) P-C4' energy: -12.132
flat angles C4'-P-C4' energy: -13.331
flat angles P-C4'-P energy: -10.565
tors. eta vs tors. theta energy: -12.746
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -190.282870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.282870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.519273 (E_RNA)
where:
Base-Base interactions energy: -132.852
where: short stacking energy: -54.561
Base-Backbone interact. energy: 0.792
local terms energy: -58.459223
where:
bonds (distance) C4'-P energy: -9.525
bonds (distance) P-C4' energy: -13.071
flat angles C4'-P-C4' energy: -16.832
flat angles P-C4'-P energy: -8.268
tors. eta vs tors. theta energy: -10.763
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: 6, replica: 5
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -191.618416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.618416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.719177 (E_RNA)
where:
Base-Base interactions energy: -125.400
where: short stacking energy: -44.146
Base-Backbone interact. energy: -0.011
local terms energy: -68.307259
where:
bonds (distance) C4'-P energy: -14.919
bonds (distance) P-C4' energy: -16.225
flat angles C4'-P-C4' energy: -17.742
flat angles P-C4'-P energy: -7.755
tors. eta vs tors. theta energy: -11.667
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -157.494748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.494748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.851608 (E_RNA)
where:
Base-Base interactions energy: -104.923
where: short stacking energy: -39.238
Base-Backbone interact. energy: -0.266
local terms energy: -59.662837
where:
bonds (distance) C4'-P energy: -11.686
bonds (distance) P-C4' energy: -15.714
flat angles C4'-P-C4' energy: -14.643
flat angles P-C4'-P energy: -8.307
tors. eta vs tors. theta energy: -9.313
Dist. restrs. and SS energy: 7.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -148.871986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.871986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.947273 (E_RNA)
where:
Base-Base interactions energy: -98.769
where: short stacking energy: -32.064
Base-Backbone interact. energy: -0.411
local terms energy: -53.480712
where:
bonds (distance) C4'-P energy: -13.295
bonds (distance) P-C4' energy: -16.481
flat angles C4'-P-C4' energy: -9.998
flat angles P-C4'-P energy: -8.270
tors. eta vs tors. theta energy: -5.437
Dist. restrs. and SS energy: 3.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -230.875720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.875720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.960957 (E_RNA)
where:
Base-Base interactions energy: -154.679
where: short stacking energy: -68.206
Base-Backbone interact. energy: -0.243
local terms energy: -76.143978
where:
bonds (distance) C4'-P energy: -17.527
bonds (distance) P-C4' energy: -16.659
flat angles C4'-P-C4' energy: -16.964
flat angles P-C4'-P energy: -7.702
tors. eta vs tors. theta energy: -17.291
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -236.383656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.383656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.486409 (E_RNA)
where:
Base-Base interactions energy: -153.921
where: short stacking energy: -58.780
Base-Backbone interact. energy: -0.088
local terms energy: -82.477255
where:
bonds (distance) C4'-P energy: -14.418
bonds (distance) P-C4' energy: -15.807
flat angles C4'-P-C4' energy: -18.418
flat angles P-C4'-P energy: -14.344
tors. eta vs tors. theta energy: -19.489
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: 3, replica: 8
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -213.147845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.147845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.588943 (E_RNA)
where:
Base-Base interactions energy: -140.399
where: short stacking energy: -52.118
Base-Backbone interact. energy: -0.066
local terms energy: -73.514920
where:
bonds (distance) C4'-P energy: -18.573
bonds (distance) P-C4' energy: -17.299
flat angles C4'-P-C4' energy: -16.660
flat angles P-C4'-P energy: -10.615
tors. eta vs tors. theta energy: -10.368
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -197.019066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.019066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.250422 (E_RNA)
where:
Base-Base interactions energy: -126.743
where: short stacking energy: -43.388
Base-Backbone interact. energy: -0.759
local terms energy: -69.748558
where:
bonds (distance) C4'-P energy: -15.092
bonds (distance) P-C4' energy: -15.625
flat angles C4'-P-C4' energy: -14.671
flat angles P-C4'-P energy: -13.795
tors. eta vs tors. theta energy: -10.565
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: 5, replica: 4
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -191.774454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.774454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.184882 (E_RNA)
where:
Base-Base interactions energy: -122.439
where: short stacking energy: -45.864
Base-Backbone interact. energy: -0.493
local terms energy: -69.252226
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -16.392
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -10.318
tors. eta vs tors. theta energy: -8.728
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: 6, replica: 5
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -185.938169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.938169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.467231 (E_RNA)
where:
Base-Base interactions energy: -126.575
where: short stacking energy: -46.074
Base-Backbone interact. energy: -0.428
local terms energy: -59.463825
where:
bonds (distance) C4'-P energy: -14.298
bonds (distance) P-C4' energy: -13.048
flat angles C4'-P-C4' energy: -10.893
flat angles P-C4'-P energy: -9.904
tors. eta vs tors. theta energy: -11.321
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -183.812142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.812142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.073948 (E_RNA)
where:
Base-Base interactions energy: -127.610
where: short stacking energy: -42.848
Base-Backbone interact. energy: -0.521
local terms energy: -55.943154
where:
bonds (distance) C4'-P energy: -15.954
bonds (distance) P-C4' energy: -9.610
flat angles C4'-P-C4' energy: -12.447
flat angles P-C4'-P energy: -8.734
tors. eta vs tors. theta energy: -9.198
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: 8, replica: 7
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -150.345229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.345229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.433544 (E_RNA)
where:
Base-Base interactions energy: -99.947
where: short stacking energy: -47.238
Base-Backbone interact. energy: 1.082
local terms energy: -56.488593
where:
bonds (distance) C4'-P energy: -12.874
bonds (distance) P-C4' energy: -16.069
flat angles C4'-P-C4' energy: -14.175
flat angles P-C4'-P energy: -5.076
tors. eta vs tors. theta energy: -8.294
Dist. restrs. and SS energy: 4.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -235.306272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.306272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.369526 (E_RNA)
where:
Base-Base interactions energy: -149.529
where: short stacking energy: -69.825
Base-Backbone interact. energy: 0.166
local terms energy: -86.729569
where:
bonds (distance) C4'-P energy: -19.501
bonds (distance) P-C4' energy: -16.309
flat angles C4'-P-C4' energy: -17.901
flat angles P-C4'-P energy: -13.154
tors. eta vs tors. theta energy: -19.865
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -224.015055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.015055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.236069 (E_RNA)
where:
Base-Base interactions energy: -141.396
where: short stacking energy: -57.445
Base-Backbone interact. energy: -0.229
local terms energy: -82.611577
where:
bonds (distance) C4'-P energy: -18.028
bonds (distance) P-C4' energy: -17.207
flat angles C4'-P-C4' energy: -17.585
flat angles P-C4'-P energy: -10.617
tors. eta vs tors. theta energy: -19.175
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -196.052753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.052753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.569638 (E_RNA)
where:
Base-Base interactions energy: -128.758
where: short stacking energy: -49.773
Base-Backbone interact. energy: -0.196
local terms energy: -67.616179
where:
bonds (distance) C4'-P energy: -12.222
bonds (distance) P-C4' energy: -16.983
flat angles C4'-P-C4' energy: -19.277
flat angles P-C4'-P energy: -11.126
tors. eta vs tors. theta energy: -8.007
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -208.317927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.317927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.395802 (E_RNA)
where:
Base-Base interactions energy: -135.022
where: short stacking energy: -54.689
Base-Backbone interact. energy: -0.282
local terms energy: -73.963480
where:
bonds (distance) C4'-P energy: -11.072
bonds (distance) P-C4' energy: -20.436
flat angles C4'-P-C4' energy: -14.933
flat angles P-C4'-P energy: -11.964
tors. eta vs tors. theta energy: -15.559
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -194.447407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.447407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.604598 (E_RNA)
where:
Base-Base interactions energy: -129.897
where: short stacking energy: -47.867
Base-Backbone interact. energy: -0.765
local terms energy: -64.334031
where:
bonds (distance) C4'-P energy: -13.693
bonds (distance) P-C4' energy: -9.807
flat angles C4'-P-C4' energy: -19.392
flat angles P-C4'-P energy: -10.908
tors. eta vs tors. theta energy: -10.534
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -179.133574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.133574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.986510 (E_RNA)
where:
Base-Base interactions energy: -117.144
where: short stacking energy: -43.787
Base-Backbone interact. energy: -0.950
local terms energy: -62.891981
where:
bonds (distance) C4'-P energy: -10.890
bonds (distance) P-C4' energy: -15.866
flat angles C4'-P-C4' energy: -13.233
flat angles P-C4'-P energy: -9.463
tors. eta vs tors. theta energy: -13.438
Dist. restrs. and SS energy: 1.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -170.704772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.704772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.771396 (E_RNA)
where:
Base-Base interactions energy: -111.962
where: short stacking energy: -45.516
Base-Backbone interact. energy: 0.095
local terms energy: -59.903831
where:
bonds (distance) C4'-P energy: -6.685
bonds (distance) P-C4' energy: -15.727
flat angles C4'-P-C4' energy: -14.570
flat angles P-C4'-P energy: -15.589
tors. eta vs tors. theta energy: -7.334
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -97.577511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.577511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.298699 (E_RNA)
where:
Base-Base interactions energy: -55.818
where: short stacking energy: -16.060
Base-Backbone interact. energy: -0.052
local terms energy: -45.429071
where:
bonds (distance) C4'-P energy: -9.301
bonds (distance) P-C4' energy: -16.735
flat angles C4'-P-C4' energy: -12.621
flat angles P-C4'-P energy: -3.736
tors. eta vs tors. theta energy: -3.035
Dist. restrs. and SS energy: 3.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -244.364591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.364591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.547608 (E_RNA)
where:
Base-Base interactions energy: -165.652
where: short stacking energy: -77.806
Base-Backbone interact. energy: 1.820
local terms energy: -81.910082
where:
bonds (distance) C4'-P energy: -11.545
bonds (distance) P-C4' energy: -18.958
flat angles C4'-P-C4' energy: -16.668
flat angles P-C4'-P energy: -14.078
tors. eta vs tors. theta energy: -20.662
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -221.064673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.064673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.236147 (E_RNA)
where:
Base-Base interactions energy: -143.997
where: short stacking energy: -65.100
Base-Backbone interact. energy: -0.173
local terms energy: -77.066096
where:
bonds (distance) C4'-P energy: -15.873
bonds (distance) P-C4' energy: -17.467
flat angles C4'-P-C4' energy: -17.259
flat angles P-C4'-P energy: -7.988
tors. eta vs tors. theta energy: -18.478
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -218.283227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.283227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.461621 (E_RNA)
where:
Base-Base interactions energy: -144.969
where: short stacking energy: -58.786
Base-Backbone interact. energy: -0.432
local terms energy: -73.427402
where:
bonds (distance) C4'-P energy: -15.362
bonds (distance) P-C4' energy: -18.242
flat angles C4'-P-C4' energy: -17.135
flat angles P-C4'-P energy: -8.995
tors. eta vs tors. theta energy: -13.693
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -196.473770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.473770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.100064 (E_RNA)
where:
Base-Base interactions energy: -136.017
where: short stacking energy: -56.987
Base-Backbone interact. energy: -0.696
local terms energy: -60.386653
where:
bonds (distance) C4'-P energy: -14.874
bonds (distance) P-C4' energy: -14.197
flat angles C4'-P-C4' energy: -12.135
flat angles P-C4'-P energy: -4.205
tors. eta vs tors. theta energy: -14.975
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -194.405317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.405317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.430011 (E_RNA)
where:
Base-Base interactions energy: -131.099
where: short stacking energy: -44.781
Base-Backbone interact. energy: -0.957
local terms energy: -63.960883
where:
bonds (distance) C4'-P energy: -8.190
bonds (distance) P-C4' energy: -19.517
flat angles C4'-P-C4' energy: -15.886
flat angles P-C4'-P energy: -8.252
tors. eta vs tors. theta energy: -12.116
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -169.979183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.979183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.682416 (E_RNA)
where:
Base-Base interactions energy: -112.042
where: short stacking energy: -42.838
Base-Backbone interact. energy: -0.531
local terms energy: -59.110027
where:
bonds (distance) C4'-P energy: -9.081
bonds (distance) P-C4' energy: -17.790
flat angles C4'-P-C4' energy: -10.588
flat angles P-C4'-P energy: -12.153
tors. eta vs tors. theta energy: -9.498
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -131.968820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.968820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.665462 (E_RNA)
where:
Base-Base interactions energy: -75.360
where: short stacking energy: -28.638
Base-Backbone interact. energy: -0.888
local terms energy: -62.417716
where:
bonds (distance) C4'-P energy: -18.491
bonds (distance) P-C4' energy: -17.408
flat angles C4'-P-C4' energy: -7.769
flat angles P-C4'-P energy: -9.512
tors. eta vs tors. theta energy: -9.239
Dist. restrs. and SS energy: 6.697 (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: 7
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -146.343580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.343580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.819534 (E_RNA)
where:
Base-Base interactions energy: -85.929
where: short stacking energy: -38.993
Base-Backbone interact. energy: -0.326
local terms energy: -63.564956
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -13.179
flat angles C4'-P-C4' energy: -15.299
flat angles P-C4'-P energy: -10.791
tors. eta vs tors. theta energy: -7.767
Dist. restrs. and SS energy: 3.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -237.149275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.149275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.242187 (E_RNA)
where:
Base-Base interactions energy: -157.833
where: short stacking energy: -68.586
Base-Backbone interact. energy: -0.435
local terms energy: -80.983607
where:
bonds (distance) C4'-P energy: -14.160
bonds (distance) P-C4' energy: -16.993
flat angles C4'-P-C4' energy: -19.452
flat angles P-C4'-P energy: -9.334
tors. eta vs tors. theta energy: -21.045
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -232.989945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.989945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.242490 (E_RNA)
where:
Base-Base interactions energy: -152.509
where: short stacking energy: -67.551
Base-Backbone interact. energy: -0.020
local terms energy: -81.734609
where:
bonds (distance) C4'-P energy: -16.594
bonds (distance) P-C4' energy: -21.346
flat angles C4'-P-C4' energy: -19.573
flat angles P-C4'-P energy: -9.202
tors. eta vs tors. theta energy: -15.020
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -211.257321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.257321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.570337 (E_RNA)
where:
Base-Base interactions energy: -141.811
where: short stacking energy: -59.779
Base-Backbone interact. energy: -0.650
local terms energy: -69.109121
where:
bonds (distance) C4'-P energy: -12.999
bonds (distance) P-C4' energy: -11.846
flat angles C4'-P-C4' energy: -17.633
flat angles P-C4'-P energy: -12.399
tors. eta vs tors. theta energy: -14.233
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -210.501276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.501276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.668015 (E_RNA)
where:
Base-Base interactions energy: -144.605
where: short stacking energy: -59.085
Base-Backbone interact. energy: -0.879
local terms energy: -65.282967
where:
bonds (distance) C4'-P energy: -13.482
bonds (distance) P-C4' energy: -15.219
flat angles C4'-P-C4' energy: -16.116
flat angles P-C4'-P energy: -8.976
tors. eta vs tors. theta energy: -11.490
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -187.910595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.910595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.342869 (E_RNA)
where:
Base-Base interactions energy: -122.940
where: short stacking energy: -53.706
Base-Backbone interact. energy: 0.292
local terms energy: -65.694831
where:
bonds (distance) C4'-P energy: -14.600
bonds (distance) P-C4' energy: -15.938
flat angles C4'-P-C4' energy: -15.118
flat angles P-C4'-P energy: -9.073
tors. eta vs tors. theta energy: -10.966
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -181.670633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.670633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.158736 (E_RNA)
where:
Base-Base interactions energy: -126.908
where: short stacking energy: -48.519
Base-Backbone interact. energy: -0.145
local terms energy: -55.105506
where:
bonds (distance) C4'-P energy: -10.000
bonds (distance) P-C4' energy: -11.745
flat angles C4'-P-C4' energy: -12.160
flat angles P-C4'-P energy: -7.225
tors. eta vs tors. theta energy: -13.975
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -144.243875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.243875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.086368 (E_RNA)
where:
Base-Base interactions energy: -87.431
where: short stacking energy: -32.938
Base-Backbone interact. energy: 0.247
local terms energy: -60.902543
where:
bonds (distance) C4'-P energy: -16.451
bonds (distance) P-C4' energy: -18.958
flat angles C4'-P-C4' energy: -12.454
flat angles P-C4'-P energy: -6.428
tors. eta vs tors. theta energy: -6.612
Dist. restrs. and SS energy: 3.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -143.962434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.962434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.661658 (E_RNA)
where:
Base-Base interactions energy: -87.913
where: short stacking energy: -35.554
Base-Backbone interact. energy: -0.367
local terms energy: -58.382171
where:
bonds (distance) C4'-P energy: -12.765
bonds (distance) P-C4' energy: -13.388
flat angles C4'-P-C4' energy: -15.036
flat angles P-C4'-P energy: -9.645
tors. eta vs tors. theta energy: -7.548
Dist. restrs. and SS energy: 2.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -234.676968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.676968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.997934 (E_RNA)
where:
Base-Base interactions energy: -152.390
where: short stacking energy: -68.804
Base-Backbone interact. energy: -0.056
local terms energy: -84.305199
where:
bonds (distance) C4'-P energy: -17.857
bonds (distance) P-C4' energy: -15.788
flat angles C4'-P-C4' energy: -17.322
flat angles P-C4'-P energy: -15.159
tors. eta vs tors. theta energy: -18.179
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -231.190569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.190569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.330780 (E_RNA)
where:
Base-Base interactions energy: -153.337
where: short stacking energy: -68.018
Base-Backbone interact. energy: -0.189
local terms energy: -78.083195
where:
bonds (distance) C4'-P energy: -17.606
bonds (distance) P-C4' energy: -16.437
flat angles C4'-P-C4' energy: -12.494
flat angles P-C4'-P energy: -12.980
tors. eta vs tors. theta energy: -18.566
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -203.776625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.776625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.866136 (E_RNA)
where:
Base-Base interactions energy: -133.887
where: short stacking energy: -50.287
Base-Backbone interact. energy: -0.373
local terms energy: -69.856363
where:
bonds (distance) C4'-P energy: -9.606
bonds (distance) P-C4' energy: -16.064
flat angles C4'-P-C4' energy: -17.815
flat angles P-C4'-P energy: -12.766
tors. eta vs tors. theta energy: -13.604
Dist. restrs. and SS energy: 0.090 (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: 4
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -210.044120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.044120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.452751 (E_RNA)
where:
Base-Base interactions energy: -136.605
where: short stacking energy: -56.278
Base-Backbone interact. energy: -0.233
local terms energy: -73.614053
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -13.294
flat angles C4'-P-C4' energy: -14.925
flat angles P-C4'-P energy: -12.435
tors. eta vs tors. theta energy: -15.178
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -203.586114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.586114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.929581 (E_RNA)
where:
Base-Base interactions energy: -131.528
where: short stacking energy: -56.108
Base-Backbone interact. energy: 0.805
local terms energy: -73.206680
where:
bonds (distance) C4'-P energy: -10.557
bonds (distance) P-C4' energy: -20.212
flat angles C4'-P-C4' energy: -14.921
flat angles P-C4'-P energy: -8.676
tors. eta vs tors. theta energy: -18.841
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: 3
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -177.549930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.549930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.997536 (E_RNA)
where:
Base-Base interactions energy: -123.502
where: short stacking energy: -40.897
Base-Backbone interact. energy: -0.150
local terms energy: -54.346278
where:
bonds (distance) C4'-P energy: -15.205
bonds (distance) P-C4' energy: -11.750
flat angles C4'-P-C4' energy: -12.106
flat angles P-C4'-P energy: -5.159
tors. eta vs tors. theta energy: -10.126
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -167.919722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.919722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.125544 (E_RNA)
where:
Base-Base interactions energy: -108.740
where: short stacking energy: -43.518
Base-Backbone interact. energy: -0.470
local terms energy: -60.915108
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -15.481
flat angles C4'-P-C4' energy: -8.272
flat angles P-C4'-P energy: -8.257
tors. eta vs tors. theta energy: -10.078
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: 8, replica: 5
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -123.989563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.989563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.477036 (E_RNA)
where:
Base-Base interactions energy: -87.085
where: short stacking energy: -29.106
Base-Backbone interact. energy: -0.385
local terms energy: -45.006391
where:
bonds (distance) C4'-P energy: -13.693
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -7.272
flat angles P-C4'-P energy: -2.997
tors. eta vs tors. theta energy: -4.381
Dist. restrs. and SS energy: 8.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -237.250212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.250212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.497099 (E_RNA)
where:
Base-Base interactions energy: -157.495
where: short stacking energy: -70.126
Base-Backbone interact. energy: 0.643
local terms energy: -81.606406
where:
bonds (distance) C4'-P energy: -13.475
bonds (distance) P-C4' energy: -17.990
flat angles C4'-P-C4' energy: -15.829
flat angles P-C4'-P energy: -15.660
tors. eta vs tors. theta energy: -18.652
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -235.105250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.105250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.495007 (E_RNA)
where:
Base-Base interactions energy: -155.844
where: short stacking energy: -68.618
Base-Backbone interact. energy: 1.494
local terms energy: -81.711704
where:
bonds (distance) C4'-P energy: -12.585
bonds (distance) P-C4' energy: -15.580
flat angles C4'-P-C4' energy: -17.752
flat angles P-C4'-P energy: -14.651
tors. eta vs tors. theta energy: -21.143
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -209.316286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.316286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.350695 (E_RNA)
where:
Base-Base interactions energy: -141.810
where: short stacking energy: -59.058
Base-Backbone interact. energy: -0.217
local terms energy: -68.523665
where:
bonds (distance) C4'-P energy: -15.535
bonds (distance) P-C4' energy: -15.832
flat angles C4'-P-C4' energy: -11.206
flat angles P-C4'-P energy: -9.588
tors. eta vs tors. theta energy: -16.363
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -205.483018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.483018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.587394 (E_RNA)
where:
Base-Base interactions energy: -131.251
where: short stacking energy: -51.822
Base-Backbone interact. energy: -0.600
local terms energy: -74.735895
where:
bonds (distance) C4'-P energy: -12.434
bonds (distance) P-C4' energy: -15.140
flat angles C4'-P-C4' energy: -16.272
flat angles P-C4'-P energy: -14.831
tors. eta vs tors. theta energy: -16.059
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -217.368192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.368192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.704322 (E_RNA)
where:
Base-Base interactions energy: -135.239
where: short stacking energy: -55.398
Base-Backbone interact. energy: -0.482
local terms energy: -81.984004
where:
bonds (distance) C4'-P energy: -13.188
bonds (distance) P-C4' energy: -17.154
flat angles C4'-P-C4' energy: -20.168
flat angles P-C4'-P energy: -13.865
tors. eta vs tors. theta energy: -17.609
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: 6, replica: 7
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -168.900608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.900608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.500861 (E_RNA)
where:
Base-Base interactions energy: -106.865
where: short stacking energy: -39.095
Base-Backbone interact. energy: -0.158
local terms energy: -64.477860
where:
bonds (distance) C4'-P energy: -15.667
bonds (distance) P-C4' energy: -15.654
flat angles C4'-P-C4' energy: -15.509
flat angles P-C4'-P energy: -9.000
tors. eta vs tors. theta energy: -8.647
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -172.682667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.682667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.833526 (E_RNA)
where:
Base-Base interactions energy: -107.068
where: short stacking energy: -45.834
Base-Backbone interact. energy: -0.145
local terms energy: -66.620565
where:
bonds (distance) C4'-P energy: -14.583
bonds (distance) P-C4' energy: -15.644
flat angles C4'-P-C4' energy: -15.320
flat angles P-C4'-P energy: -7.972
tors. eta vs tors. theta energy: -13.102
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -107.115844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.115844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.281420 (E_RNA)
where:
Base-Base interactions energy: -81.719
where: short stacking energy: -21.274
Base-Backbone interact. energy: 0.263
local terms energy: -33.395128
where:
bonds (distance) C4'-P energy: -8.258
bonds (distance) P-C4' energy: -9.555
flat angles C4'-P-C4' energy: -7.184
flat angles P-C4'-P energy: -5.417
tors. eta vs tors. theta energy: -2.981
Dist. restrs. and SS energy: 7.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -246.235592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.235592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.838635 (E_RNA)
where:
Base-Base interactions energy: -159.210
where: short stacking energy: -71.855
Base-Backbone interact. energy: -0.287
local terms energy: -87.341228
where:
bonds (distance) C4'-P energy: -17.974
bonds (distance) P-C4' energy: -16.243
flat angles C4'-P-C4' energy: -16.897
flat angles P-C4'-P energy: -16.645
tors. eta vs tors. theta energy: -19.581
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: 2, replica: 2
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -226.275382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.275382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.883932 (E_RNA)
where:
Base-Base interactions energy: -150.388
where: short stacking energy: -61.433
Base-Backbone interact. energy: -0.182
local terms energy: -76.313406
where:
bonds (distance) C4'-P energy: -16.529
bonds (distance) P-C4' energy: -15.213
flat angles C4'-P-C4' energy: -14.822
flat angles P-C4'-P energy: -11.220
tors. eta vs tors. theta energy: -18.530
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -205.180977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.180977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.314182 (E_RNA)
where:
Base-Base interactions energy: -133.300
where: short stacking energy: -51.007
Base-Backbone interact. energy: -0.160
local terms energy: -71.854278
where:
bonds (distance) C4'-P energy: -11.442
bonds (distance) P-C4' energy: -20.029
flat angles C4'-P-C4' energy: -16.824
flat angles P-C4'-P energy: -13.827
tors. eta vs tors. theta energy: -9.732
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -196.079846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.079846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.250258 (E_RNA)
where:
Base-Base interactions energy: -121.702
where: short stacking energy: -47.990
Base-Backbone interact. energy: -0.393
local terms energy: -74.155960
where:
bonds (distance) C4'-P energy: -14.538
bonds (distance) P-C4' energy: -18.285
flat angles C4'-P-C4' energy: -17.000
flat angles P-C4'-P energy: -13.636
tors. eta vs tors. theta energy: -10.697
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: 5, replica: 7
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -181.056256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.056256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.608430 (E_RNA)
where:
Base-Base interactions energy: -114.323
where: short stacking energy: -42.441
Base-Backbone interact. energy: -0.206
local terms energy: -67.080150
where:
bonds (distance) C4'-P energy: -13.822
bonds (distance) P-C4' energy: -16.826
flat angles C4'-P-C4' energy: -16.293
flat angles P-C4'-P energy: -13.190
tors. eta vs tors. theta energy: -6.949
Dist. restrs. and SS energy: 0.552 (S_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: 94
Temperature: 1.221429
Total energy: -196.999332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.999332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.181551 (E_RNA)
where:
Base-Base interactions energy: -128.705
where: short stacking energy: -47.689
Base-Backbone interact. energy: -0.538
local terms energy: -67.938272
where:
bonds (distance) C4'-P energy: -12.352
bonds (distance) P-C4' energy: -15.132
flat angles C4'-P-C4' energy: -16.280
flat angles P-C4'-P energy: -11.405
tors. eta vs tors. theta energy: -12.769
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: 7, replica: 3
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -168.531125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.531125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.728775 (E_RNA)
where:
Base-Base interactions energy: -112.918
where: short stacking energy: -41.157
Base-Backbone interact. energy: 1.098
local terms energy: -57.908153
where:
bonds (distance) C4'-P energy: -6.999
bonds (distance) P-C4' energy: -15.941
flat angles C4'-P-C4' energy: -16.580
flat angles P-C4'-P energy: -9.883
tors. eta vs tors. theta energy: -8.505
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -110.937243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.937243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.216016 (E_RNA)
where:
Base-Base interactions energy: -71.728
where: short stacking energy: -19.215
Base-Backbone interact. energy: -0.161
local terms energy: -43.607163
where:
bonds (distance) C4'-P energy: -9.266
bonds (distance) P-C4' energy: -13.726
flat angles C4'-P-C4' energy: -12.535
flat angles P-C4'-P energy: -4.929
tors. eta vs tors. theta energy: -3.151
Dist. restrs. and SS energy: 3.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -242.825904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.825904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.980449 (E_RNA)
where:
Base-Base interactions energy: -165.064
where: short stacking energy: -69.776
Base-Backbone interact. energy: -0.250
local terms energy: -77.666331
where:
bonds (distance) C4'-P energy: -17.548
bonds (distance) P-C4' energy: -12.926
flat angles C4'-P-C4' energy: -18.657
flat angles P-C4'-P energy: -10.389
tors. eta vs tors. theta energy: -18.148
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -203.919978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.919978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.949351 (E_RNA)
where:
Base-Base interactions energy: -131.801
where: short stacking energy: -49.568
Base-Backbone interact. energy: 2.169
local terms energy: -74.317188
where:
bonds (distance) C4'-P energy: -16.890
bonds (distance) P-C4' energy: -16.746
flat angles C4'-P-C4' energy: -14.688
flat angles P-C4'-P energy: -13.600
tors. eta vs tors. theta energy: -12.393
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: 3, replica: 2
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -228.383532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.383532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.816757 (E_RNA)
where:
Base-Base interactions energy: -152.118
where: short stacking energy: -64.506
Base-Backbone interact. energy: -0.017
local terms energy: -76.681913
where:
bonds (distance) C4'-P energy: -19.145
bonds (distance) P-C4' energy: -17.618
flat angles C4'-P-C4' energy: -13.203
flat angles P-C4'-P energy: -10.593
tors. eta vs tors. theta energy: -16.124
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: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -205.346716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.346716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.486501 (E_RNA)
where:
Base-Base interactions energy: -138.225
where: short stacking energy: -60.357
Base-Backbone interact. energy: -0.052
local terms energy: -67.208953
where:
bonds (distance) C4'-P energy: -12.214
bonds (distance) P-C4' energy: -15.487
flat angles C4'-P-C4' energy: -15.388
flat angles P-C4'-P energy: -10.367
tors. eta vs tors. theta energy: -13.753
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: 7
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -165.773630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.773630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.724569 (E_RNA)
where:
Base-Base interactions energy: -103.905
where: short stacking energy: -41.254
Base-Backbone interact. energy: -0.303
local terms energy: -63.515768
where:
bonds (distance) C4'-P energy: -13.760
bonds (distance) P-C4' energy: -20.725
flat angles C4'-P-C4' energy: -15.510
flat angles P-C4'-P energy: -8.140
tors. eta vs tors. theta energy: -5.381
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -200.020620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.020620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.426547 (E_RNA)
where:
Base-Base interactions energy: -131.249
where: short stacking energy: -50.770
Base-Backbone interact. energy: -0.610
local terms energy: -69.227883
where:
bonds (distance) C4'-P energy: -13.718
bonds (distance) P-C4' energy: -14.651
flat angles C4'-P-C4' energy: -19.159
flat angles P-C4'-P energy: -11.360
tors. eta vs tors. theta energy: -10.339
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -163.474382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.474382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.878100 (E_RNA)
where:
Base-Base interactions energy: -114.317
where: short stacking energy: -48.944
Base-Backbone interact. energy: 0.283
local terms energy: -50.844718
where:
bonds (distance) C4'-P energy: -16.708
bonds (distance) P-C4' energy: -6.133
flat angles C4'-P-C4' energy: -10.361
flat angles P-C4'-P energy: -6.358
tors. eta vs tors. theta energy: -11.284
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -113.492716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.492716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.432605 (E_RNA)
where:
Base-Base interactions energy: -64.906
where: short stacking energy: -14.478
Base-Backbone interact. energy: 0.024
local terms energy: -50.550272
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -14.014
flat angles C4'-P-C4' energy: -12.098
flat angles P-C4'-P energy: -10.050
tors. eta vs tors. theta energy: 1.442
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -237.764272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.764272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.887392 (E_RNA)
where:
Base-Base interactions energy: -159.864
where: short stacking energy: -70.778
Base-Backbone interact. energy: -0.250
local terms energy: -78.037362
where:
bonds (distance) C4'-P energy: -13.818
bonds (distance) P-C4' energy: -16.932
flat angles C4'-P-C4' energy: -15.799
flat angles P-C4'-P energy: -11.435
tors. eta vs tors. theta energy: -20.053
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -207.538119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.538119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.629310 (E_RNA)
where:
Base-Base interactions energy: -139.198
where: short stacking energy: -51.510
Base-Backbone interact. energy: -0.395
local terms energy: -68.036124
where:
bonds (distance) C4'-P energy: -11.446
bonds (distance) P-C4' energy: -17.081
flat angles C4'-P-C4' energy: -15.248
flat angles P-C4'-P energy: -13.608
tors. eta vs tors. theta energy: -10.653
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: 3, replica: 2
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -228.974679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.974679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.003299 (E_RNA)
where:
Base-Base interactions energy: -148.705
where: short stacking energy: -60.364
Base-Backbone interact. energy: -0.028
local terms energy: -80.270642
where:
bonds (distance) C4'-P energy: -17.985
bonds (distance) P-C4' energy: -16.137
flat angles C4'-P-C4' energy: -19.672
flat angles P-C4'-P energy: -9.768
tors. eta vs tors. theta energy: -16.707
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: 4
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -190.699262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.699262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.339009 (E_RNA)
where:
Base-Base interactions energy: -124.965
where: short stacking energy: -42.739
Base-Backbone interact. energy: -0.244
local terms energy: -66.482697
where:
bonds (distance) C4'-P energy: -15.746
bonds (distance) P-C4' energy: -17.159
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -8.675
tors. eta vs tors. theta energy: -8.340
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -192.422491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.422491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.392567 (E_RNA)
where:
Base-Base interactions energy: -129.918
where: short stacking energy: -51.081
Base-Backbone interact. energy: -0.280
local terms energy: -64.194381
where:
bonds (distance) C4'-P energy: -16.335
bonds (distance) P-C4' energy: -17.077
flat angles C4'-P-C4' energy: -13.618
flat angles P-C4'-P energy: -7.953
tors. eta vs tors. theta energy: -9.211
Dist. restrs. and SS energy: 1.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -157.192094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.192094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.665053 (E_RNA)
where:
Base-Base interactions energy: -105.255
where: short stacking energy: -34.718
Base-Backbone interact. energy: -0.295
local terms energy: -54.603891
where:
bonds (distance) C4'-P energy: -15.775
bonds (distance) P-C4' energy: -16.772
flat angles C4'-P-C4' energy: -6.054
flat angles P-C4'-P energy: -9.651
tors. eta vs tors. theta energy: -6.352
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -162.623044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.623044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.574155 (E_RNA)
where:
Base-Base interactions energy: -111.747
where: short stacking energy: -36.210
Base-Backbone interact. energy: -0.376
local terms energy: -51.450815
where:
bonds (distance) C4'-P energy: -14.344
bonds (distance) P-C4' energy: -12.284
flat angles C4'-P-C4' energy: -11.835
flat angles P-C4'-P energy: -5.318
tors. eta vs tors. theta energy: -7.669
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -105.721725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.721725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.419910 (E_RNA)
where:
Base-Base interactions energy: -64.020
where: short stacking energy: -28.940
Base-Backbone interact. energy: -1.198
local terms energy: -45.331353
where:
bonds (distance) C4'-P energy: -17.241
bonds (distance) P-C4' energy: -14.877
flat angles C4'-P-C4' energy: -8.371
flat angles P-C4'-P energy: -7.735
tors. eta vs tors. theta energy: 2.892
Dist. restrs. and SS energy: 4.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -238.188462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.188462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.176997 (E_RNA)
where:
Base-Base interactions energy: -158.315
where: short stacking energy: -69.449
Base-Backbone interact. energy: -0.382
local terms energy: -80.480112
where:
bonds (distance) C4'-P energy: -12.749
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -17.580
flat angles P-C4'-P energy: -13.583
tors. eta vs tors. theta energy: -20.413
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -225.556174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.556174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.819001 (E_RNA)
where:
Base-Base interactions energy: -146.436
where: short stacking energy: -63.737
Base-Backbone interact. energy: -0.087
local terms energy: -79.296284
where:
bonds (distance) C4'-P energy: -14.939
bonds (distance) P-C4' energy: -17.962
flat angles C4'-P-C4' energy: -17.163
flat angles P-C4'-P energy: -10.007
tors. eta vs tors. theta energy: -19.227
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -201.903264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.903264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.072289 (E_RNA)
where:
Base-Base interactions energy: -132.206
where: short stacking energy: -50.558
Base-Backbone interact. energy: -0.991
local terms energy: -68.998064
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -11.692
flat angles C4'-P-C4' energy: -17.952
flat angles P-C4'-P energy: -9.144
tors. eta vs tors. theta energy: -13.815
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -189.364307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.364307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.581426 (E_RNA)
where:
Base-Base interactions energy: -134.151
where: short stacking energy: -52.099
Base-Backbone interact. energy: -0.407
local terms energy: -55.022622
where:
bonds (distance) C4'-P energy: -15.424
bonds (distance) P-C4' energy: -13.708
flat angles C4'-P-C4' energy: -15.556
flat angles P-C4'-P energy: -9.064
tors. eta vs tors. theta energy: -1.271
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: 8
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -195.471418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.471418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.095701 (E_RNA)
where:
Base-Base interactions energy: -131.471
where: short stacking energy: -52.196
Base-Backbone interact. energy: 1.056
local terms energy: -66.066398
where:
bonds (distance) C4'-P energy: -11.971
bonds (distance) P-C4' energy: -14.533
flat angles C4'-P-C4' energy: -17.452
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: -12.652
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -177.022631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.022631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.508900 (E_RNA)
where:
Base-Base interactions energy: -114.268
where: short stacking energy: -44.331
Base-Backbone interact. energy: -0.216
local terms energy: -64.024960
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -9.019
flat angles C4'-P-C4' energy: -14.225
flat angles P-C4'-P energy: -14.852
tors. eta vs tors. theta energy: -9.148
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -166.678464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.678464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.326326 (E_RNA)
where:
Base-Base interactions energy: -112.582
where: short stacking energy: -43.053
Base-Backbone interact. energy: -0.317
local terms energy: -54.426678
where:
bonds (distance) C4'-P energy: -11.392
bonds (distance) P-C4' energy: -12.258
flat angles C4'-P-C4' energy: -10.158
flat angles P-C4'-P energy: -9.547
tors. eta vs tors. theta energy: -11.072
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -118.138465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.138465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.066267 (E_RNA)
where:
Base-Base interactions energy: -73.373
where: short stacking energy: -19.491
Base-Backbone interact. energy: -0.840
local terms energy: -46.853054
where:
bonds (distance) C4'-P energy: -11.159
bonds (distance) P-C4' energy: -18.509
flat angles C4'-P-C4' energy: -10.757
flat angles P-C4'-P energy: -6.634
tors. eta vs tors. theta energy: 0.206
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: 1
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -243.435952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.435952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.599022 (E_RNA)
where:
Base-Base interactions energy: -160.907
where: short stacking energy: -71.859
Base-Backbone interact. energy: -0.035
local terms energy: -84.989711
where:
bonds (distance) C4'-P energy: -16.118
bonds (distance) P-C4' energy: -17.269
flat angles C4'-P-C4' energy: -15.496
flat angles P-C4'-P energy: -13.912
tors. eta vs tors. theta energy: -22.194
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -225.203105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.203105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.382027 (E_RNA)
where:
Base-Base interactions energy: -152.468
where: short stacking energy: -64.582
Base-Backbone interact. energy: -0.018
local terms energy: -72.896375
where:
bonds (distance) C4'-P energy: -11.229
bonds (distance) P-C4' energy: -16.296
flat angles C4'-P-C4' energy: -15.739
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -18.003
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: 98
Temperature: 1.028571
Total energy: -210.298499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.298499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.338690 (E_RNA)
where:
Base-Base interactions energy: -141.718
where: short stacking energy: -58.349
Base-Backbone interact. energy: -0.233
local terms energy: -69.354854
where:
bonds (distance) C4'-P energy: -13.216
bonds (distance) P-C4' energy: -17.663
flat angles C4'-P-C4' energy: -10.221
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -13.710
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -199.271232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.271232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.646909 (E_RNA)
where:
Base-Base interactions energy: -131.311
where: short stacking energy: -49.545
Base-Backbone interact. energy: -0.565
local terms energy: -67.770704
where:
bonds (distance) C4'-P energy: -16.164
bonds (distance) P-C4' energy: -13.961
flat angles C4'-P-C4' energy: -14.653
flat angles P-C4'-P energy: -11.961
tors. eta vs tors. theta energy: -11.032
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -185.060725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.060725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.451950 (E_RNA)
where:
Base-Base interactions energy: -119.996
where: short stacking energy: -39.186
Base-Backbone interact. energy: -0.240
local terms energy: -66.304675
where:
bonds (distance) C4'-P energy: -12.529
bonds (distance) P-C4' energy: -17.283
flat angles C4'-P-C4' energy: -16.059
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -8.203
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -167.548025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.548025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.196708 (E_RNA)
where:
Base-Base interactions energy: -103.953
where: short stacking energy: -36.039
Base-Backbone interact. energy: -0.077
local terms energy: -64.267153
where:
bonds (distance) C4'-P energy: -12.311
bonds (distance) P-C4' energy: -17.808
flat angles C4'-P-C4' energy: -13.238
flat angles P-C4'-P energy: -9.886
tors. eta vs tors. theta energy: -11.024
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -182.791389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.791389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.884753 (E_RNA)
where:
Base-Base interactions energy: -126.289
where: short stacking energy: -46.908
Base-Backbone interact. energy: 1.082
local terms energy: -57.677732
where:
bonds (distance) C4'-P energy: -14.135
bonds (distance) P-C4' energy: -12.648
flat angles C4'-P-C4' energy: -12.364
flat angles P-C4'-P energy: -5.055
tors. eta vs tors. theta energy: -13.475
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: 8, replica: 5
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -127.889325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.889325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.514412 (E_RNA)
where:
Base-Base interactions energy: -83.457
where: short stacking energy: -25.158
Base-Backbone interact. energy: 0.492
local terms energy: -52.548700
where:
bonds (distance) C4'-P energy: -9.439
bonds (distance) P-C4' energy: -16.221
flat angles C4'-P-C4' energy: -15.768
flat angles P-C4'-P energy: -9.988
tors. eta vs tors. theta energy: -1.133
Dist. restrs. and SS energy: 7.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -244.040268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.040268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.173697 (E_RNA)
where:
Base-Base interactions energy: -162.819
where: short stacking energy: -73.258
Base-Backbone interact. energy: -0.305
local terms energy: -82.197499
where:
bonds (distance) C4'-P energy: -18.752
bonds (distance) P-C4' energy: -20.302
flat angles C4'-P-C4' energy: -14.621
flat angles P-C4'-P energy: -8.128
tors. eta vs tors. theta energy: -20.394
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -239.656796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.656796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.719991 (E_RNA)
where:
Base-Base interactions energy: -159.065
where: short stacking energy: -71.123
Base-Backbone interact. energy: -0.074
local terms energy: -80.581335
where:
bonds (distance) C4'-P energy: -13.435
bonds (distance) P-C4' energy: -19.894
flat angles C4'-P-C4' energy: -14.970
flat angles P-C4'-P energy: -12.842
tors. eta vs tors. theta energy: -19.441
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -211.268706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.268706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.537860 (E_RNA)
where:
Base-Base interactions energy: -146.803
where: short stacking energy: -62.770
Base-Backbone interact. energy: -0.035
local terms energy: -64.700179
where:
bonds (distance) C4'-P energy: -10.264
bonds (distance) P-C4' energy: -13.971
flat angles C4'-P-C4' energy: -14.812
flat angles P-C4'-P energy: -12.102
tors. eta vs tors. theta energy: -13.552
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -196.126094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.126094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.179694 (E_RNA)
where:
Base-Base interactions energy: -121.521
where: short stacking energy: -46.694
Base-Backbone interact. energy: -0.235
local terms energy: -75.667572
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -17.907
flat angles C4'-P-C4' energy: -16.286
flat angles P-C4'-P energy: -12.504
tors. eta vs tors. theta energy: -13.480
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -187.907789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.907789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.318435 (E_RNA)
where:
Base-Base interactions energy: -119.867
where: short stacking energy: -40.278
Base-Backbone interact. energy: -0.475
local terms energy: -68.328058
where:
bonds (distance) C4'-P energy: -15.671
bonds (distance) P-C4' energy: -17.464
flat angles C4'-P-C4' energy: -12.683
flat angles P-C4'-P energy: -14.306
tors. eta vs tors. theta energy: -8.205
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -210.510818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.510818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.605351 (E_RNA)
where:
Base-Base interactions energy: -139.050
where: short stacking energy: -60.626
Base-Backbone interact. energy: -0.344
local terms energy: -71.451882
where:
bonds (distance) C4'-P energy: -14.604
bonds (distance) P-C4' energy: -13.518
flat angles C4'-P-C4' energy: -17.548
flat angles P-C4'-P energy: -8.593
tors. eta vs tors. theta energy: -17.190
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -150.460746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.460746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.024305 (E_RNA)
where:
Base-Base interactions energy: -99.921
where: short stacking energy: -38.895
Base-Backbone interact. energy: 0.235
local terms energy: -54.452046
where:
bonds (distance) C4'-P energy: -9.079
bonds (distance) P-C4' energy: -16.974
flat angles C4'-P-C4' energy: -14.513
flat angles P-C4'-P energy: -8.546
tors. eta vs tors. theta energy: -5.340
Dist. restrs. and SS energy: 3.564 (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: 5
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -120.785956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.785956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.203467 (E_RNA)
where:
Base-Base interactions energy: -84.490
where: short stacking energy: -20.816
Base-Backbone interact. energy: 9.070
local terms energy: -49.896206
where:
bonds (distance) C4'-P energy: -11.690
bonds (distance) P-C4' energy: -14.744
flat angles C4'-P-C4' energy: -11.093
flat angles P-C4'-P energy: -12.914
tors. eta vs tors. theta energy: 0.544
Dist. restrs. and SS energy: 4.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -243.680197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.680197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.815474 (E_RNA)
where:
Base-Base interactions energy: -159.835
where: short stacking energy: -72.351
Base-Backbone interact. energy: -0.013
local terms energy: -83.968240
where:
bonds (distance) C4'-P energy: -17.134
bonds (distance) P-C4' energy: -17.349
flat angles C4'-P-C4' energy: -18.519
flat angles P-C4'-P energy: -9.887
tors. eta vs tors. theta energy: -21.078
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: 1
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -228.024879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.024879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.796486 (E_RNA)
where:
Base-Base interactions energy: -155.911
where: short stacking energy: -70.766
Base-Backbone interact. energy: -0.461
local terms energy: -74.884784
where:
bonds (distance) C4'-P energy: -13.222
bonds (distance) P-C4' energy: -14.650
flat angles C4'-P-C4' energy: -12.853
flat angles P-C4'-P energy: -13.323
tors. eta vs tors. theta energy: -20.837
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -200.250201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.250201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.441145 (E_RNA)
where:
Base-Base interactions energy: -133.685
where: short stacking energy: -54.678
Base-Backbone interact. energy: -0.462
local terms energy: -67.944286
where:
bonds (distance) C4'-P energy: -15.092
bonds (distance) P-C4' energy: -11.700
flat angles C4'-P-C4' energy: -14.579
flat angles P-C4'-P energy: -12.646
tors. eta vs tors. theta energy: -13.927
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -201.807232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.807232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.932101 (E_RNA)
where:
Base-Base interactions energy: -132.874
where: short stacking energy: -50.053
Base-Backbone interact. energy: 0.062
local terms energy: -69.161800
where:
bonds (distance) C4'-P energy: -12.616
bonds (distance) P-C4' energy: -16.811
flat angles C4'-P-C4' energy: -14.984
flat angles P-C4'-P energy: -11.664
tors. eta vs tors. theta energy: -13.087
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -199.287662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.287662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.330680 (E_RNA)
where:
Base-Base interactions energy: -129.046
where: short stacking energy: -49.484
Base-Backbone interact. energy: -0.359
local terms energy: -69.925456
where:
bonds (distance) C4'-P energy: -17.088
bonds (distance) P-C4' energy: -17.323
flat angles C4'-P-C4' energy: -12.646
flat angles P-C4'-P energy: -11.335
tors. eta vs tors. theta energy: -11.534
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: 6, replica: 4
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -176.386294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.386294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.648903 (E_RNA)
where:
Base-Base interactions energy: -119.014
where: short stacking energy: -42.520
Base-Backbone interact. energy: -0.369
local terms energy: -59.694795
where:
bonds (distance) C4'-P energy: -13.933
bonds (distance) P-C4' energy: -14.893
flat angles C4'-P-C4' energy: -16.910
flat angles P-C4'-P energy: -7.879
tors. eta vs tors. theta energy: -6.080
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.429 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -153.549551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.549551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.113185 (E_RNA)
where:
Base-Base interactions energy: -104.416
where: short stacking energy: -30.608
Base-Backbone interact. energy: -1.269
local terms energy: -52.017677
where:
bonds (distance) C4'-P energy: -8.431
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -16.208
flat angles P-C4'-P energy: -9.532
tors. eta vs tors. theta energy: -1.731
Dist. restrs. and SS energy: 3.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -123.251806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.251806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.514587 (E_RNA)
where:
Base-Base interactions energy: -80.181
where: short stacking energy: -25.141
Base-Backbone interact. energy: 0.204
local terms energy: -47.537806
where:
bonds (distance) C4'-P energy: -12.244
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -10.235
flat angles P-C4'-P energy: -6.796
tors. eta vs tors. theta energy: 1.962
Dist. restrs. and SS energy: 4.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -237.354554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.354554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.444910 (E_RNA)
where:
Base-Base interactions energy: -159.479
where: short stacking energy: -71.186
Base-Backbone interact. energy: -0.112
local terms energy: -77.853204
where:
bonds (distance) C4'-P energy: -14.028
bonds (distance) P-C4' energy: -12.331
flat angles C4'-P-C4' energy: -18.801
flat angles P-C4'-P energy: -14.148
tors. eta vs tors. theta energy: -18.546
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -205.928886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.928886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.381904 (E_RNA)
where:
Base-Base interactions energy: -137.884
where: short stacking energy: -49.898
Base-Backbone interact. energy: -0.259
local terms energy: -68.238788
where:
bonds (distance) C4'-P energy: -16.989
bonds (distance) P-C4' energy: -15.591
flat angles C4'-P-C4' energy: -14.663
flat angles P-C4'-P energy: -9.544
tors. eta vs tors. theta energy: -11.452
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -214.873054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.873054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.075302 (E_RNA)
where:
Base-Base interactions energy: -143.192
where: short stacking energy: -57.220
Base-Backbone interact. energy: -0.271
local terms energy: -73.426494
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -20.017
flat angles C4'-P-C4' energy: -8.876
flat angles P-C4'-P energy: -11.587
tors. eta vs tors. theta energy: -16.100
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -205.725341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.725341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.943567 (E_RNA)
where:
Base-Base interactions energy: -129.723
where: short stacking energy: -50.304
Base-Backbone interact. energy: -0.965
local terms energy: -75.254990
where:
bonds (distance) C4'-P energy: -14.877
bonds (distance) P-C4' energy: -17.837
flat angles C4'-P-C4' energy: -16.610
flat angles P-C4'-P energy: -11.916
tors. eta vs tors. theta energy: -14.015
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -196.772201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.772201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.262493 (E_RNA)
where:
Base-Base interactions energy: -136.409
where: short stacking energy: -58.469
Base-Backbone interact. energy: -0.191
local terms energy: -61.369015
where:
bonds (distance) C4'-P energy: -13.151
bonds (distance) P-C4' energy: -9.761
flat angles C4'-P-C4' energy: -13.850
flat angles P-C4'-P energy: -10.346
tors. eta vs tors. theta energy: -14.262
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -175.767548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.767548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.288090 (E_RNA)
where:
Base-Base interactions energy: -112.142
where: short stacking energy: -45.827
Base-Backbone interact. energy: 0.094
local terms energy: -66.603995
where:
bonds (distance) C4'-P energy: -16.413
bonds (distance) P-C4' energy: -18.542
flat angles C4'-P-C4' energy: -17.625
flat angles P-C4'-P energy: -9.952
tors. eta vs tors. theta energy: -4.073
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -136.163159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.163159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.939094 (E_RNA)
where:
Base-Base interactions energy: -90.534
where: short stacking energy: -28.124
Base-Backbone interact. energy: -0.438
local terms energy: -50.091741
where:
bonds (distance) C4'-P energy: -12.463
bonds (distance) P-C4' energy: -13.888
flat angles C4'-P-C4' energy: -13.637
flat angles P-C4'-P energy: -6.602
tors. eta vs tors. theta energy: -3.501
Dist. restrs. and SS energy: 4.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -92.739916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.739916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.529591 (E_RNA)
where:
Base-Base interactions energy: -57.783
where: short stacking energy: -22.465
Base-Backbone interact. energy: -0.176
local terms energy: -42.569977
where:
bonds (distance) C4'-P energy: -14.675
bonds (distance) P-C4' energy: -12.999
flat angles C4'-P-C4' energy: -11.204
flat angles P-C4'-P energy: -5.139
tors. eta vs tors. theta energy: 1.446
Dist. restrs. and SS energy: 7.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -242.945955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.945955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.066180 (E_RNA)
where:
Base-Base interactions energy: -155.365
where: short stacking energy: -68.309
Base-Backbone interact. energy: -0.095
local terms energy: -87.606335
where:
bonds (distance) C4'-P energy: -15.480
bonds (distance) P-C4' energy: -18.082
flat angles C4'-P-C4' energy: -18.570
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -19.905
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: 8
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -211.308450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.308450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.319157 (E_RNA)
where:
Base-Base interactions energy: -145.452
where: short stacking energy: -61.755
Base-Backbone interact. energy: -0.236
local terms energy: -66.631048
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -18.980
flat angles C4'-P-C4' energy: -10.912
flat angles P-C4'-P energy: -10.290
tors. eta vs tors. theta energy: -12.135
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -204.936689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.936689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.160970 (E_RNA)
where:
Base-Base interactions energy: -136.720
where: short stacking energy: -52.999
Base-Backbone interact. energy: -0.509
local terms energy: -67.931613
where:
bonds (distance) C4'-P energy: -13.541
bonds (distance) P-C4' energy: -16.001
flat angles C4'-P-C4' energy: -14.312
flat angles P-C4'-P energy: -9.210
tors. eta vs tors. theta energy: -14.868
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -205.100940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.100940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.386018 (E_RNA)
where:
Base-Base interactions energy: -131.276
where: short stacking energy: -52.140
Base-Backbone interact. energy: -0.107
local terms energy: -76.978687
where:
bonds (distance) C4'-P energy: -16.061
bonds (distance) P-C4' energy: -16.294
flat angles C4'-P-C4' energy: -19.964
flat angles P-C4'-P energy: -10.088
tors. eta vs tors. theta energy: -14.573
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.976 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -197.683498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.683498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.761987 (E_RNA)
where:
Base-Base interactions energy: -130.215
where: short stacking energy: -54.143
Base-Backbone interact. energy: -0.138
local terms energy: -68.408458
where:
bonds (distance) C4'-P energy: -12.608
bonds (distance) P-C4' energy: -16.702
flat angles C4'-P-C4' energy: -19.577
flat angles P-C4'-P energy: -8.423
tors. eta vs tors. theta energy: -11.099
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -190.365208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.365208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.097467 (E_RNA)
where:
Base-Base interactions energy: -126.377
where: short stacking energy: -49.092
Base-Backbone interact. energy: -0.289
local terms energy: -64.991785
where:
bonds (distance) C4'-P energy: -11.457
bonds (distance) P-C4' energy: -18.758
flat angles C4'-P-C4' energy: -13.783
flat angles P-C4'-P energy: -10.880
tors. eta vs tors. theta energy: -10.113
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -135.187597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.187597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.487642 (E_RNA)
where:
Base-Base interactions energy: -86.279
where: short stacking energy: -22.986
Base-Backbone interact. energy: -0.821
local terms energy: -55.387445
where:
bonds (distance) C4'-P energy: -16.046
bonds (distance) P-C4' energy: -17.459
flat angles C4'-P-C4' energy: -10.885
flat angles P-C4'-P energy: -8.749
tors. eta vs tors. theta energy: -2.248
Dist. restrs. and SS energy: 7.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -106.747548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.747548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.663117 (E_RNA)
where:
Base-Base interactions energy: -71.485
where: short stacking energy: -33.859
Base-Backbone interact. energy: -0.033
local terms energy: -54.144392
where:
bonds (distance) C4'-P energy: -10.670
bonds (distance) P-C4' energy: -10.683
flat angles C4'-P-C4' energy: -12.351
flat angles P-C4'-P energy: -10.789
tors. eta vs tors. theta energy: -9.652
Dist. restrs. and SS energy: 18.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -238.679064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.679064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.816344 (E_RNA)
where:
Base-Base interactions energy: -152.554
where: short stacking energy: -66.355
Base-Backbone interact. energy: -0.020
local terms energy: -86.242960
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -15.663
flat angles C4'-P-C4' energy: -16.952
flat angles P-C4'-P energy: -13.984
tors. eta vs tors. theta energy: -22.361
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: 2, replica: 6
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -203.575164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.575164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.256394 (E_RNA)
where:
Base-Base interactions energy: -134.949
where: short stacking energy: -52.050
Base-Backbone interact. energy: -0.769
local terms energy: -68.538459
where:
bonds (distance) C4'-P energy: -11.868
bonds (distance) P-C4' energy: -15.133
flat angles C4'-P-C4' energy: -19.251
flat angles P-C4'-P energy: -11.395
tors. eta vs tors. theta energy: -10.891
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -209.052536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.052536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.147427 (E_RNA)
where:
Base-Base interactions energy: -140.753
where: short stacking energy: -54.723
Base-Backbone interact. energy: -0.255
local terms energy: -68.767013
where:
bonds (distance) C4'-P energy: -17.137
bonds (distance) P-C4' energy: -15.821
flat angles C4'-P-C4' energy: -13.669
flat angles P-C4'-P energy: -11.124
tors. eta vs tors. theta energy: -11.015
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -219.739615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.739615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.885872 (E_RNA)
where:
Base-Base interactions energy: -146.426
where: short stacking energy: -63.370
Base-Backbone interact. energy: -0.103
local terms energy: -76.719100
where:
bonds (distance) C4'-P energy: -15.805
bonds (distance) P-C4' energy: -14.820
flat angles C4'-P-C4' energy: -17.776
flat angles P-C4'-P energy: -10.099
tors. eta vs tors. theta energy: -18.219
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.362 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -196.355066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.355066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.533384 (E_RNA)
where:
Base-Base interactions energy: -129.392
where: short stacking energy: -52.916
Base-Backbone interact. energy: -0.297
local terms energy: -66.844612
where:
bonds (distance) C4'-P energy: -16.527
bonds (distance) P-C4' energy: -13.762
flat angles C4'-P-C4' energy: -12.222
flat angles P-C4'-P energy: -9.796
tors. eta vs tors. theta energy: -14.537
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: 6, replica: 3
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -205.605988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.605988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.209961 (E_RNA)
where:
Base-Base interactions energy: -136.900
where: short stacking energy: -59.814
Base-Backbone interact. energy: -0.352
local terms energy: -68.957570
where:
bonds (distance) C4'-P energy: -8.365
bonds (distance) P-C4' energy: -14.728
flat angles C4'-P-C4' energy: -16.271
flat angles P-C4'-P energy: -11.834
tors. eta vs tors. theta energy: -17.759
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -142.052318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.052318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.577542 (E_RNA)
where:
Base-Base interactions energy: -93.086
where: short stacking energy: -32.625
Base-Backbone interact. energy: -0.179
local terms energy: -51.312684
where:
bonds (distance) C4'-P energy: -15.511
bonds (distance) P-C4' energy: -13.530
flat angles C4'-P-C4' energy: -5.695
flat angles P-C4'-P energy: -12.460
tors. eta vs tors. theta energy: -4.117
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -104.769649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.769649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.186649 (E_RNA)
where:
Base-Base interactions energy: -85.505
where: short stacking energy: -25.376
Base-Backbone interact. energy: -0.062
local terms energy: -24.745511
where:
bonds (distance) C4'-P energy: -8.833
bonds (distance) P-C4' energy: -9.332
flat angles C4'-P-C4' energy: -0.705
flat angles P-C4'-P energy: -1.257
tors. eta vs tors. theta energy: -4.619
Dist. restrs. and SS energy: 5.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -245.573255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.573255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.758645 (E_RNA)
where:
Base-Base interactions energy: -156.233
where: short stacking energy: -65.433
Base-Backbone interact. energy: -0.023
local terms energy: -89.502448
where:
bonds (distance) C4'-P energy: -20.018
bonds (distance) P-C4' energy: -16.994
flat angles C4'-P-C4' energy: -16.042
flat angles P-C4'-P energy: -15.507
tors. eta vs tors. theta energy: -20.941
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -206.347244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.347244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.899982 (E_RNA)
where:
Base-Base interactions energy: -129.508
where: short stacking energy: -45.858
Base-Backbone interact. energy: -0.871
local terms energy: -76.521348
where:
bonds (distance) C4'-P energy: -19.165
bonds (distance) P-C4' energy: -19.947
flat angles C4'-P-C4' energy: -16.058
flat angles P-C4'-P energy: -10.345
tors. eta vs tors. theta energy: -11.007
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -220.323709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.323709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.686075 (E_RNA)
where:
Base-Base interactions energy: -136.718
where: short stacking energy: -57.719
Base-Backbone interact. energy: -0.726
local terms energy: -83.241572
where:
bonds (distance) C4'-P energy: -17.109
bonds (distance) P-C4' energy: -19.683
flat angles C4'-P-C4' energy: -17.532
flat angles P-C4'-P energy: -8.404
tors. eta vs tors. theta energy: -20.514
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: 4, replica: 8
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -203.453371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.453371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.715817 (E_RNA)
where:
Base-Base interactions energy: -131.765
where: short stacking energy: -52.273
Base-Backbone interact. energy: -0.311
local terms energy: -71.639693
where:
bonds (distance) C4'-P energy: -16.335
bonds (distance) P-C4' energy: -7.985
flat angles C4'-P-C4' energy: -18.155
flat angles P-C4'-P energy: -14.565
tors. eta vs tors. theta energy: -14.601
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: 4
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -204.322571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.322571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.541575 (E_RNA)
where:
Base-Base interactions energy: -142.231
where: short stacking energy: -58.724
Base-Backbone interact. energy: 2.086
local terms energy: -64.751896
where:
bonds (distance) C4'-P energy: -15.257
bonds (distance) P-C4' energy: -12.137
flat angles C4'-P-C4' energy: -12.672
flat angles P-C4'-P energy: -12.116
tors. eta vs tors. theta energy: -12.571
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -186.012695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.012695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.333829 (E_RNA)
where:
Base-Base interactions energy: -122.226
where: short stacking energy: -53.439
Base-Backbone interact. energy: -0.407
local terms energy: -66.475679
where:
bonds (distance) C4'-P energy: -11.553
bonds (distance) P-C4' energy: -13.154
flat angles C4'-P-C4' energy: -17.550
flat angles P-C4'-P energy: -8.496
tors. eta vs tors. theta energy: -15.723
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.775 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -160.333724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.333724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.609484 (E_RNA)
where:
Base-Base interactions energy: -103.991
where: short stacking energy: -24.302
Base-Backbone interact. energy: -0.293
local terms energy: -56.325032
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -15.908
flat angles C4'-P-C4' energy: -16.690
flat angles P-C4'-P energy: -6.563
tors. eta vs tors. theta energy: -2.250
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: 8, replica: 7
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -129.617450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.617450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.925819 (E_RNA)
where:
Base-Base interactions energy: -89.556
where: short stacking energy: -34.888
Base-Backbone interact. energy: -0.421
local terms energy: -53.766880
where:
bonds (distance) C4'-P energy: -13.034
bonds (distance) P-C4' energy: -15.530
flat angles C4'-P-C4' energy: -14.029
flat angles P-C4'-P energy: -7.524
tors. eta vs tors. theta energy: -3.650
Dist. restrs. and SS energy: 12.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -236.437405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.437405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.522797 (E_RNA)
where:
Base-Base interactions energy: -153.226
where: short stacking energy: -69.983
Base-Backbone interact. energy: -0.074
local terms energy: -83.223506
where:
bonds (distance) C4'-P energy: -18.068
bonds (distance) P-C4' energy: -14.458
flat angles C4'-P-C4' energy: -17.399
flat angles P-C4'-P energy: -13.186
tors. eta vs tors. theta energy: -20.112
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: 1
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -226.685833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.685833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.761449 (E_RNA)
where:
Base-Base interactions energy: -149.439
where: short stacking energy: -69.672
Base-Backbone interact. energy: -0.374
local terms energy: -77.202924
where:
bonds (distance) C4'-P energy: -17.137
bonds (distance) P-C4' energy: -16.259
flat angles C4'-P-C4' energy: -11.085
flat angles P-C4'-P energy: -13.479
tors. eta vs tors. theta energy: -19.243
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -199.687866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.687866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.715761 (E_RNA)
where:
Base-Base interactions energy: -128.332
where: short stacking energy: -47.054
Base-Backbone interact. energy: 0.226
local terms energy: -71.609339
where:
bonds (distance) C4'-P energy: -16.076
bonds (distance) P-C4' energy: -16.593
flat angles C4'-P-C4' energy: -18.243
flat angles P-C4'-P energy: -12.151
tors. eta vs tors. theta energy: -8.546
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: 4
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -204.756433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.756433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.338739 (E_RNA)
where:
Base-Base interactions energy: -133.088
where: short stacking energy: -57.203
Base-Backbone interact. energy: -0.236
local terms energy: -72.720177
where:
bonds (distance) C4'-P energy: -15.394
bonds (distance) P-C4' energy: -13.360
flat angles C4'-P-C4' energy: -17.122
flat angles P-C4'-P energy: -13.029
tors. eta vs tors. theta energy: -13.815
Dist. restrs. and SS energy: 0.582 (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: 8
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -206.773851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.773851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.144748 (E_RNA)
where:
Base-Base interactions energy: -136.138
where: short stacking energy: -52.278
Base-Backbone interact. energy: 0.446
local terms energy: -71.452611
where:
bonds (distance) C4'-P energy: -15.833
bonds (distance) P-C4' energy: -14.435
flat angles C4'-P-C4' energy: -19.361
flat angles P-C4'-P energy: -7.376
tors. eta vs tors. theta energy: -14.448
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: 5
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -174.549456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.549456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.110158 (E_RNA)
where:
Base-Base interactions energy: -106.656
where: short stacking energy: -34.494
Base-Backbone interact. energy: -0.772
local terms energy: -67.681766
where:
bonds (distance) C4'-P energy: -13.916
bonds (distance) P-C4' energy: -16.180
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -11.312
tors. eta vs tors. theta energy: -5.925
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -161.298256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.298256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.596368 (E_RNA)
where:
Base-Base interactions energy: -104.678
where: short stacking energy: -43.828
Base-Backbone interact. energy: -0.236
local terms energy: -61.622272
where:
bonds (distance) C4'-P energy: -16.914
bonds (distance) P-C4' energy: -19.009
flat angles C4'-P-C4' energy: -5.211
flat angles P-C4'-P energy: -9.286
tors. eta vs tors. theta energy: -11.202
Dist. restrs. and SS energy: 4.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -125.543455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.543455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.368483 (E_RNA)
where:
Base-Base interactions energy: -94.918
where: short stacking energy: -37.661
Base-Backbone interact. energy: 0.602
local terms energy: -38.051866
where:
bonds (distance) C4'-P energy: -9.045
bonds (distance) P-C4' energy: -11.503
flat angles C4'-P-C4' energy: -5.586
flat angles P-C4'-P energy: -9.738
tors. eta vs tors. theta energy: -2.180
Dist. restrs. and SS energy: 6.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -233.236661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.236661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.338146 (E_RNA)
where:
Base-Base interactions energy: -145.304
where: short stacking energy: -65.076
Base-Backbone interact. energy: -0.472
local terms energy: -87.562610
where:
bonds (distance) C4'-P energy: -18.884
bonds (distance) P-C4' energy: -15.986
flat angles C4'-P-C4' energy: -19.886
flat angles P-C4'-P energy: -14.181
tors. eta vs tors. theta energy: -18.626
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: 2
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -230.498476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.498476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.542641 (E_RNA)
where:
Base-Base interactions energy: -152.515
where: short stacking energy: -63.712
Base-Backbone interact. energy: -0.043
local terms energy: -78.985275
where:
bonds (distance) C4'-P energy: -13.626
bonds (distance) P-C4' energy: -16.367
flat angles C4'-P-C4' energy: -17.983
flat angles P-C4'-P energy: -13.383
tors. eta vs tors. theta energy: -17.626
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -208.552666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.552666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.741959 (E_RNA)
where:
Base-Base interactions energy: -135.373
where: short stacking energy: -54.872
Base-Backbone interact. energy: -0.428
local terms energy: -72.941144
where:
bonds (distance) C4'-P energy: -17.249
bonds (distance) P-C4' energy: -19.467
flat angles C4'-P-C4' energy: -16.469
flat angles P-C4'-P energy: -8.508
tors. eta vs tors. theta energy: -11.249
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -181.764783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.764783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.274348 (E_RNA)
where:
Base-Base interactions energy: -116.400
where: short stacking energy: -37.022
Base-Backbone interact. energy: -0.924
local terms energy: -65.727909
where:
bonds (distance) C4'-P energy: -15.071
bonds (distance) P-C4' energy: -20.064
flat angles C4'-P-C4' energy: -9.723
flat angles P-C4'-P energy: -12.657
tors. eta vs tors. theta energy: -8.213
Dist. restrs. and SS energy: 0.510 (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: 106
Temperature: 1.157143
Total energy: -202.868075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.868075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.933063 (E_RNA)
where:
Base-Base interactions energy: -138.917
where: short stacking energy: -56.993
Base-Backbone interact. energy: -0.337
local terms energy: -65.019914
where:
bonds (distance) C4'-P energy: -15.416
bonds (distance) P-C4' energy: -13.250
flat angles C4'-P-C4' energy: -12.104
flat angles P-C4'-P energy: -10.386
tors. eta vs tors. theta energy: -13.865
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -170.016902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.016902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.525574 (E_RNA)
where:
Base-Base interactions energy: -104.269
where: short stacking energy: -37.017
Base-Backbone interact. energy: -0.135
local terms energy: -68.120884
where:
bonds (distance) C4'-P energy: -12.804
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -17.097
flat angles P-C4'-P energy: -9.427
tors. eta vs tors. theta energy: -11.446
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: 7, replica: 7
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -127.001207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.001207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.462433 (E_RNA)
where:
Base-Base interactions energy: -85.444
where: short stacking energy: -25.244
Base-Backbone interact. energy: 3.657
local terms energy: -49.674749
where:
bonds (distance) C4'-P energy: -12.856
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -5.165
flat angles P-C4'-P energy: -6.929
tors. eta vs tors. theta energy: -4.474
Dist. restrs. and SS energy: 4.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -142.373545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.373545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.683146 (E_RNA)
where:
Base-Base interactions energy: -92.888
where: short stacking energy: -40.251
Base-Backbone interact. energy: 0.220
local terms energy: -56.911127
where:
bonds (distance) C4'-P energy: -10.820
bonds (distance) P-C4' energy: -14.282
flat angles C4'-P-C4' energy: -13.723
flat angles P-C4'-P energy: -8.953
tors. eta vs tors. theta energy: -9.133
Dist. restrs. and SS energy: 2.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.896 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -237.527285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.527285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.739255 (E_RNA)
where:
Base-Base interactions energy: -153.288
where: short stacking energy: -66.549
Base-Backbone interact. energy: -0.414
local terms energy: -84.037389
where:
bonds (distance) C4'-P energy: -15.346
bonds (distance) P-C4' energy: -15.278
flat angles C4'-P-C4' energy: -20.279
flat angles P-C4'-P energy: -14.104
tors. eta vs tors. theta energy: -19.029
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -216.735435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.735435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.804853 (E_RNA)
where:
Base-Base interactions energy: -141.816
where: short stacking energy: -61.564
Base-Backbone interact. energy: -0.334
local terms energy: -74.654232
where:
bonds (distance) C4'-P energy: -18.570
bonds (distance) P-C4' energy: -14.269
flat angles C4'-P-C4' energy: -16.719
flat angles P-C4'-P energy: -9.873
tors. eta vs tors. theta energy: -15.223
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: 2
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -221.895313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.895313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.666412 (E_RNA)
where:
Base-Base interactions energy: -142.333
where: short stacking energy: -65.060
Base-Backbone interact. energy: 0.513
local terms energy: -80.845916
where:
bonds (distance) C4'-P energy: -14.678
bonds (distance) P-C4' energy: -16.757
flat angles C4'-P-C4' energy: -20.821
flat angles P-C4'-P energy: -11.358
tors. eta vs tors. theta energy: -17.233
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -206.029601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.029601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.080854 (E_RNA)
where:
Base-Base interactions energy: -138.158
where: short stacking energy: -53.233
Base-Backbone interact. energy: -0.171
local terms energy: -67.751364
where:
bonds (distance) C4'-P energy: -10.245
bonds (distance) P-C4' energy: -19.263
flat angles C4'-P-C4' energy: -17.068
flat angles P-C4'-P energy: -8.791
tors. eta vs tors. theta energy: -12.383
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: 5, replica: 6
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -175.274475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.274475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.302177 (E_RNA)
where:
Base-Base interactions energy: -116.254
where: short stacking energy: -36.524
Base-Backbone interact. energy: -0.673
local terms energy: -59.375168
where:
bonds (distance) C4'-P energy: -12.533
bonds (distance) P-C4' energy: -14.137
flat angles C4'-P-C4' energy: -16.478
flat angles P-C4'-P energy: -10.955
tors. eta vs tors. theta energy: -5.273
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -165.542231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.542231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.777913 (E_RNA)
where:
Base-Base interactions energy: -113.398
where: short stacking energy: -47.697
Base-Backbone interact. energy: -0.272
local terms energy: -54.108313
where:
bonds (distance) C4'-P energy: -9.856
bonds (distance) P-C4' energy: -11.500
flat angles C4'-P-C4' energy: -15.446
flat angles P-C4'-P energy: -8.211
tors. eta vs tors. theta energy: -9.096
Dist. restrs. and SS energy: 2.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -112.718655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.718655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.873314 (E_RNA)
where:
Base-Base interactions energy: -72.936
where: short stacking energy: -37.590
Base-Backbone interact. energy: 0.431
local terms energy: -49.367902
where:
bonds (distance) C4'-P energy: -13.669
bonds (distance) P-C4' energy: -10.486
flat angles C4'-P-C4' energy: -10.170
flat angles P-C4'-P energy: -8.831
tors. eta vs tors. theta energy: -6.212
Dist. restrs. and SS energy: 9.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -155.795539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.795539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.054962 (E_RNA)
where:
Base-Base interactions energy: -106.203
where: short stacking energy: -46.181
Base-Backbone interact. energy: -0.321
local terms energy: -51.221151
where:
bonds (distance) C4'-P energy: -7.252
bonds (distance) P-C4' energy: -9.122
flat angles C4'-P-C4' energy: -13.522
flat angles P-C4'-P energy: -7.056
tors. eta vs tors. theta energy: -14.269
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -224.798964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.798964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.022626 (E_RNA)
where:
Base-Base interactions energy: -147.008
where: short stacking energy: -62.053
Base-Backbone interact. energy: -0.432
local terms energy: -77.582463
where:
bonds (distance) C4'-P energy: -17.024
bonds (distance) P-C4' energy: -17.983
flat angles C4'-P-C4' energy: -16.494
flat angles P-C4'-P energy: -7.495
tors. eta vs tors. theta energy: -18.587
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: 4
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -221.056184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.056184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.317284 (E_RNA)
where:
Base-Base interactions energy: -146.772
where: short stacking energy: -64.551
Base-Backbone interact. energy: 1.868
local terms energy: -79.145058
where:
bonds (distance) C4'-P energy: -15.015
bonds (distance) P-C4' energy: -17.644
flat angles C4'-P-C4' energy: -17.323
flat angles P-C4'-P energy: -14.866
tors. eta vs tors. theta energy: -14.298
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.732 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -220.513936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.513936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.787191 (E_RNA)
where:
Base-Base interactions energy: -142.225
where: short stacking energy: -63.829
Base-Backbone interact. energy: -0.138
local terms energy: -78.423888
where:
bonds (distance) C4'-P energy: -12.414
bonds (distance) P-C4' energy: -17.030
flat angles C4'-P-C4' energy: -19.780
flat angles P-C4'-P energy: -10.017
tors. eta vs tors. theta energy: -19.183
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -220.518917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.518917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.687891 (E_RNA)
where:
Base-Base interactions energy: -147.048
where: short stacking energy: -64.025
Base-Backbone interact. energy: -0.031
local terms energy: -73.608377
where:
bonds (distance) C4'-P energy: -17.059
bonds (distance) P-C4' energy: -17.972
flat angles C4'-P-C4' energy: -11.617
flat angles P-C4'-P energy: -9.347
tors. eta vs tors. theta energy: -17.614
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -187.383557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.383557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.717545 (E_RNA)
where:
Base-Base interactions energy: -118.143
where: short stacking energy: -40.266
Base-Backbone interact. energy: 0.604
local terms energy: -70.178857
where:
bonds (distance) C4'-P energy: -15.568
bonds (distance) P-C4' energy: -17.647
flat angles C4'-P-C4' energy: -15.785
flat angles P-C4'-P energy: -13.738
tors. eta vs tors. theta energy: -7.441
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -169.871812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.871812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.908832 (E_RNA)
where:
Base-Base interactions energy: -114.431
where: short stacking energy: -38.469
Base-Backbone interact. energy: -0.537
local terms energy: -55.941264
where:
bonds (distance) C4'-P energy: -11.930
bonds (distance) P-C4' energy: -14.064
flat angles C4'-P-C4' energy: -11.163
flat angles P-C4'-P energy: -10.824
tors. eta vs tors. theta energy: -7.960
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -162.959541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.959541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.873496 (E_RNA)
where:
Base-Base interactions energy: -111.629
where: short stacking energy: -46.398
Base-Backbone interact. energy: -0.490
local terms energy: -52.590225
where:
bonds (distance) C4'-P energy: -16.352
bonds (distance) P-C4' energy: -6.836
flat angles C4'-P-C4' energy: -12.310
flat angles P-C4'-P energy: -6.872
tors. eta vs tors. theta energy: -10.221
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -115.035277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.035277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.144661 (E_RNA)
where:
Base-Base interactions energy: -71.180
where: short stacking energy: -32.294
Base-Backbone interact. energy: -0.095
local terms energy: -53.853237
where:
bonds (distance) C4'-P energy: -6.606
bonds (distance) P-C4' energy: -17.679
flat angles C4'-P-C4' energy: -14.514
flat angles P-C4'-P energy: -7.865
tors. eta vs tors. theta energy: -7.189
Dist. restrs. and SS energy: 8.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -234.399609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.399609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.870676 (E_RNA)
where:
Base-Base interactions energy: -150.715
where: short stacking energy: -63.370
Base-Backbone interact. energy: -0.516
local terms energy: -83.639811
where:
bonds (distance) C4'-P energy: -19.093
bonds (distance) P-C4' energy: -18.580
flat angles C4'-P-C4' energy: -13.591
flat angles P-C4'-P energy: -13.137
tors. eta vs tors. theta energy: -19.239
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: 2, replica: 8
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -215.969547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.969547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.453696 (E_RNA)
where:
Base-Base interactions energy: -138.663
where: short stacking energy: -56.007
Base-Backbone interact. energy: -0.157
local terms energy: -77.633179
where:
bonds (distance) C4'-P energy: -17.122
bonds (distance) P-C4' energy: -13.430
flat angles C4'-P-C4' energy: -20.157
flat angles P-C4'-P energy: -11.684
tors. eta vs tors. theta energy: -15.240
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -215.408049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.408049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.562848 (E_RNA)
where:
Base-Base interactions energy: -143.543
where: short stacking energy: -62.029
Base-Backbone interact. energy: -0.411
local terms energy: -71.679861
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -13.709
flat angles C4'-P-C4' energy: -18.305
flat angles P-C4'-P energy: -8.132
tors. eta vs tors. theta energy: -14.157
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -224.835437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.835437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.266035 (E_RNA)
where:
Base-Base interactions energy: -146.027
where: short stacking energy: -58.601
Base-Backbone interact. energy: 0.264
local terms energy: -79.502673
where:
bonds (distance) C4'-P energy: -19.568
bonds (distance) P-C4' energy: -18.407
flat angles C4'-P-C4' energy: -11.626
flat angles P-C4'-P energy: -14.464
tors. eta vs tors. theta energy: -15.438
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -184.783793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.783793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.885458 (E_RNA)
where:
Base-Base interactions energy: -133.295
where: short stacking energy: -54.265
Base-Backbone interact. energy: -0.460
local terms energy: -53.565747
where:
bonds (distance) C4'-P energy: -13.892
bonds (distance) P-C4' energy: -11.278
flat angles C4'-P-C4' energy: -12.159
flat angles P-C4'-P energy: -5.031
tors. eta vs tors. theta energy: -11.207
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -183.774623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.774623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.369877 (E_RNA)
where:
Base-Base interactions energy: -110.217
where: short stacking energy: -46.691
Base-Backbone interact. energy: -0.366
local terms energy: -73.786633
where:
bonds (distance) C4'-P energy: -11.259
bonds (distance) P-C4' energy: -17.612
flat angles C4'-P-C4' energy: -15.963
flat angles P-C4'-P energy: -12.902
tors. eta vs tors. theta energy: -16.051
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -135.565462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.565462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.660069 (E_RNA)
where:
Base-Base interactions energy: -83.991
where: short stacking energy: -34.168
Base-Backbone interact. energy: -0.373
local terms energy: -56.706696
where:
bonds (distance) C4'-P energy: -10.707
bonds (distance) P-C4' energy: -18.094
flat angles C4'-P-C4' energy: -7.912
flat angles P-C4'-P energy: -11.458
tors. eta vs tors. theta energy: -8.536
Dist. restrs. and SS energy: 5.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -122.177131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.177131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.422679 (E_RNA)
where:
Base-Base interactions energy: -81.427
where: short stacking energy: -32.414
Base-Backbone interact. energy: -0.123
local terms energy: -50.870364
where:
bonds (distance) C4'-P energy: -10.803
bonds (distance) P-C4' energy: -10.420
flat angles C4'-P-C4' energy: -13.168
flat angles P-C4'-P energy: -12.076
tors. eta vs tors. theta energy: -4.403
Dist. restrs. and SS energy: 9.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -218.510689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.510689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.645351 (E_RNA)
where:
Base-Base interactions energy: -146.560
where: short stacking energy: -55.506
Base-Backbone interact. energy: -0.145
local terms energy: -71.940199
where:
bonds (distance) C4'-P energy: -17.680
bonds (distance) P-C4' energy: -14.762
flat angles C4'-P-C4' energy: -13.566
flat angles P-C4'-P energy: -10.866
tors. eta vs tors. theta energy: -15.066
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: 1
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -224.583811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.583811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.823120 (E_RNA)
where:
Base-Base interactions energy: -148.239
where: short stacking energy: -61.088
Base-Backbone interact. energy: -0.366
local terms energy: -77.780491
where:
bonds (distance) C4'-P energy: -15.100
bonds (distance) P-C4' energy: -16.783
flat angles C4'-P-C4' energy: -16.698
flat angles P-C4'-P energy: -11.798
tors. eta vs tors. theta energy: -17.403
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -225.250047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.250047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.861108 (E_RNA)
where:
Base-Base interactions energy: -145.548
where: short stacking energy: -67.511
Base-Backbone interact. energy: -0.178
local terms energy: -80.134254
where:
bonds (distance) C4'-P energy: -14.057
bonds (distance) P-C4' energy: -17.722
flat angles C4'-P-C4' energy: -18.738
flat angles P-C4'-P energy: -10.732
tors. eta vs tors. theta energy: -18.885
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: 4, replica: 4
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -203.924341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.924341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.543700 (E_RNA)
where:
Base-Base interactions energy: -136.875
where: short stacking energy: -58.263
Base-Backbone interact. energy: -0.337
local terms energy: -69.186212
where:
bonds (distance) C4'-P energy: -13.201
bonds (distance) P-C4' energy: -17.551
flat angles C4'-P-C4' energy: -16.205
flat angles P-C4'-P energy: -9.629
tors. eta vs tors. theta energy: -12.601
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -201.781601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.781601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.914286 (E_RNA)
where:
Base-Base interactions energy: -127.479
where: short stacking energy: -46.359
Base-Backbone interact. energy: -0.193
local terms energy: -74.242078
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -16.149
flat angles C4'-P-C4' energy: -14.655
flat angles P-C4'-P energy: -11.948
tors. eta vs tors. theta energy: -15.776
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -184.349145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.349145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.859684 (E_RNA)
where:
Base-Base interactions energy: -122.531
where: short stacking energy: -43.133
Base-Backbone interact. energy: -0.366
local terms energy: -63.930961
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -13.282
flat angles C4'-P-C4' energy: -14.716
flat angles P-C4'-P energy: -8.688
tors. eta vs tors. theta energy: -9.706
Dist. restrs. and SS energy: 1.511 (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: 7
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -123.298277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.298277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.138551 (E_RNA)
where:
Base-Base interactions energy: -78.935
where: short stacking energy: -33.466
Base-Backbone interact. energy: -0.615
local terms energy: -50.587945
where:
bonds (distance) C4'-P energy: -7.199
bonds (distance) P-C4' energy: -18.454
flat angles C4'-P-C4' energy: -8.215
flat angles P-C4'-P energy: -12.597
tors. eta vs tors. theta energy: -4.123
Dist. restrs. and SS energy: 6.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -99.562257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.562257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.846043 (E_RNA)
where:
Base-Base interactions energy: -70.143
where: short stacking energy: -20.775
Base-Backbone interact. energy: -0.513
local terms energy: -43.189743
where:
bonds (distance) C4'-P energy: -7.399
bonds (distance) P-C4' energy: -13.983
flat angles C4'-P-C4' energy: -10.061
flat angles P-C4'-P energy: -12.315
tors. eta vs tors. theta energy: 0.569
Dist. restrs. and SS energy: 14.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -220.907961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.907961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.042462 (E_RNA)
where:
Base-Base interactions energy: -141.589
where: short stacking energy: -64.674
Base-Backbone interact. energy: -0.274
local terms energy: -79.465968
where:
bonds (distance) C4'-P energy: -18.268
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -18.548
flat angles P-C4'-P energy: -11.237
tors. eta vs tors. theta energy: -13.339
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -224.861628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.861628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.337393 (E_RNA)
where:
Base-Base interactions energy: -144.136
where: short stacking energy: -60.500
Base-Backbone interact. energy: -0.607
local terms energy: -81.597025
where:
bonds (distance) C4'-P energy: -9.653
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -18.377
flat angles P-C4'-P energy: -14.258
tors. eta vs tors. theta energy: -17.829
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -207.846493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.846493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.200561 (E_RNA)
where:
Base-Base interactions energy: -131.238
where: short stacking energy: -45.914
Base-Backbone interact. energy: -0.314
local terms energy: -76.648865
where:
bonds (distance) C4'-P energy: -15.888
bonds (distance) P-C4' energy: -15.028
flat angles C4'-P-C4' energy: -15.337
flat angles P-C4'-P energy: -16.386
tors. eta vs tors. theta energy: -14.009
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -224.469884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.469884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.165410 (E_RNA)
where:
Base-Base interactions energy: -143.377
where: short stacking energy: -61.400
Base-Backbone interact. energy: -0.336
local terms energy: -81.452863
where:
bonds (distance) C4'-P energy: -17.948
bonds (distance) P-C4' energy: -19.435
flat angles C4'-P-C4' energy: -10.638
flat angles P-C4'-P energy: -14.940
tors. eta vs tors. theta energy: -18.492
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -204.475808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.475808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.740405 (E_RNA)
where:
Base-Base interactions energy: -136.264
where: short stacking energy: -59.291
Base-Backbone interact. energy: -0.967
local terms energy: -67.510152
where:
bonds (distance) C4'-P energy: -11.933
bonds (distance) P-C4' energy: -11.613
flat angles C4'-P-C4' energy: -14.907
flat angles P-C4'-P energy: -10.952
tors. eta vs tors. theta energy: -18.104
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -198.400781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.400781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.354509 (E_RNA)
where:
Base-Base interactions energy: -130.353
where: short stacking energy: -54.192
Base-Backbone interact. energy: 2.327
local terms energy: -71.911998
where:
bonds (distance) C4'-P energy: -18.926
bonds (distance) P-C4' energy: -14.650
flat angles C4'-P-C4' energy: -13.053
flat angles P-C4'-P energy: -9.776
tors. eta vs tors. theta energy: -15.507
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -124.757478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.757478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.821298 (E_RNA)
where:
Base-Base interactions energy: -78.618
where: short stacking energy: -27.327
Base-Backbone interact. energy: -0.725
local terms energy: -51.478177
where:
bonds (distance) C4'-P energy: -14.810
bonds (distance) P-C4' energy: -15.393
flat angles C4'-P-C4' energy: -11.859
flat angles P-C4'-P energy: -6.039
tors. eta vs tors. theta energy: -3.377
Dist. restrs. and SS energy: 6.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -147.293147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.293147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.461879 (E_RNA)
where:
Base-Base interactions energy: -87.391
where: short stacking energy: -38.420
Base-Backbone interact. energy: -0.199
local terms energy: -64.871922
where:
bonds (distance) C4'-P energy: -14.114
bonds (distance) P-C4' energy: -19.605
flat angles C4'-P-C4' energy: -15.424
flat angles P-C4'-P energy: -6.386
tors. eta vs tors. theta energy: -9.343
Dist. restrs. and SS energy: 5.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -222.940360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.940360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.197875 (E_RNA)
where:
Base-Base interactions energy: -146.367
where: short stacking energy: -60.450
Base-Backbone interact. energy: -0.480
local terms energy: -76.351040
where:
bonds (distance) C4'-P energy: -13.309
bonds (distance) P-C4' energy: -20.256
flat angles C4'-P-C4' energy: -17.999
flat angles P-C4'-P energy: -7.436
tors. eta vs tors. theta energy: -17.351
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: 8
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -221.080782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.080782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.286441 (E_RNA)
where:
Base-Base interactions energy: -143.549
where: short stacking energy: -59.640
Base-Backbone interact. energy: -0.357
local terms energy: -77.380618
where:
bonds (distance) C4'-P energy: -15.870
bonds (distance) P-C4' energy: -15.392
flat angles C4'-P-C4' energy: -18.617
flat angles P-C4'-P energy: -11.470
tors. eta vs tors. theta energy: -16.031
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -208.874314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.874314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.274984 (E_RNA)
where:
Base-Base interactions energy: -129.043
where: short stacking energy: -50.468
Base-Backbone interact. energy: -0.145
local terms energy: -80.087496
where:
bonds (distance) C4'-P energy: -16.298
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -16.972
flat angles P-C4'-P energy: -12.028
tors. eta vs tors. theta energy: -15.023
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: 2
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -199.472961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.472961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.902678 (E_RNA)
where:
Base-Base interactions energy: -127.557
where: short stacking energy: -53.219
Base-Backbone interact. energy: -0.322
local terms energy: -72.023317
where:
bonds (distance) C4'-P energy: -13.184
bonds (distance) P-C4' energy: -18.646
flat angles C4'-P-C4' energy: -18.843
flat angles P-C4'-P energy: -8.990
tors. eta vs tors. theta energy: -12.361
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: 112
Temperature: 1.157143
Total energy: -188.224953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.224953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.473745 (E_RNA)
where:
Base-Base interactions energy: -131.468
where: short stacking energy: -47.923
Base-Backbone interact. energy: -0.368
local terms energy: -56.790569
where:
bonds (distance) C4'-P energy: -9.104
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -11.186
flat angles P-C4'-P energy: -8.687
tors. eta vs tors. theta energy: -8.335
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -184.942052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.942052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.481892 (E_RNA)
where:
Base-Base interactions energy: -122.147
where: short stacking energy: -47.898
Base-Backbone interact. energy: -0.339
local terms energy: -65.826780
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -9.805
flat angles C4'-P-C4' energy: -15.870
flat angles P-C4'-P energy: -11.166
tors. eta vs tors. theta energy: -13.186
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.831 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -157.179299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.179299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.883623 (E_RNA)
where:
Base-Base interactions energy: -114.216
where: short stacking energy: -42.094
Base-Backbone interact. energy: -0.067
local terms energy: -48.556462
where:
bonds (distance) C4'-P energy: -11.271
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -13.537
flat angles P-C4'-P energy: -3.360
tors. eta vs tors. theta energy: -11.768
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.956 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -114.773084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.773084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.507526 (E_RNA)
where:
Base-Base interactions energy: -69.450
where: short stacking energy: -26.319
Base-Backbone interact. energy: -0.730
local terms energy: -54.327548
where:
bonds (distance) C4'-P energy: -11.743
bonds (distance) P-C4' energy: -12.674
flat angles C4'-P-C4' energy: -16.101
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: -2.053
Dist. restrs. and SS energy: 9.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -223.176399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.176399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.683168 (E_RNA)
where:
Base-Base interactions energy: -148.764
where: short stacking energy: -58.046
Base-Backbone interact. energy: -0.195
local terms energy: -75.053596
where:
bonds (distance) C4'-P energy: -14.203
bonds (distance) P-C4' energy: -16.353
flat angles C4'-P-C4' energy: -19.386
flat angles P-C4'-P energy: -8.338
tors. eta vs tors. theta energy: -16.774
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -214.670883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.670883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.738252 (E_RNA)
where:
Base-Base interactions energy: -135.778
where: short stacking energy: -58.274
Base-Backbone interact. energy: 0.171
local terms energy: -80.131492
where:
bonds (distance) C4'-P energy: -13.372
bonds (distance) P-C4' energy: -17.965
flat angles C4'-P-C4' energy: -15.054
flat angles P-C4'-P energy: -15.108
tors. eta vs tors. theta energy: -18.633
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -217.710316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.710316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.816300 (E_RNA)
where:
Base-Base interactions energy: -137.252
where: short stacking energy: -55.276
Base-Backbone interact. energy: -0.267
local terms energy: -80.298100
where:
bonds (distance) C4'-P energy: -15.785
bonds (distance) P-C4' energy: -18.691
flat angles C4'-P-C4' energy: -12.528
flat angles P-C4'-P energy: -14.150
tors. eta vs tors. theta energy: -19.143
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -195.918485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.918485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.065269 (E_RNA)
where:
Base-Base interactions energy: -130.582
where: short stacking energy: -50.484
Base-Backbone interact. energy: 1.174
local terms energy: -68.657052
where:
bonds (distance) C4'-P energy: -15.656
bonds (distance) P-C4' energy: -16.433
flat angles C4'-P-C4' energy: -13.041
flat angles P-C4'-P energy: -8.436
tors. eta vs tors. theta energy: -15.091
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -182.942947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.942947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.467101 (E_RNA)
where:
Base-Base interactions energy: -122.444
where: short stacking energy: -46.403
Base-Backbone interact. energy: -0.084
local terms energy: -61.939234
where:
bonds (distance) C4'-P energy: -14.542
bonds (distance) P-C4' energy: -8.924
flat angles C4'-P-C4' energy: -14.818
flat angles P-C4'-P energy: -10.327
tors. eta vs tors. theta energy: -13.328
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -179.216848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.216848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.109344 (E_RNA)
where:
Base-Base interactions energy: -114.087
where: short stacking energy: -44.152
Base-Backbone interact. energy: 0.308
local terms energy: -69.165828
where:
bonds (distance) C4'-P energy: -18.298
bonds (distance) P-C4' energy: -14.330
flat angles C4'-P-C4' energy: -17.090
flat angles P-C4'-P energy: -11.222
tors. eta vs tors. theta energy: -8.227
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.835 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -171.332163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.332163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.406904 (E_RNA)
where:
Base-Base interactions energy: -115.076
where: short stacking energy: -44.188
Base-Backbone interact. energy: -0.306
local terms energy: -58.111947
where:
bonds (distance) C4'-P energy: -11.279
bonds (distance) P-C4' energy: -14.484
flat angles C4'-P-C4' energy: -13.169
flat angles P-C4'-P energy: -9.375
tors. eta vs tors. theta energy: -9.805
Dist. restrs. and SS energy: 2.075 (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: 7
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -93.963255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.963255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.292314 (E_RNA)
where:
Base-Base interactions energy: -58.513
where: short stacking energy: -16.868
Base-Backbone interact. energy: -0.412
local terms energy: -42.366950
where:
bonds (distance) C4'-P energy: -9.008
bonds (distance) P-C4' energy: -15.915
flat angles C4'-P-C4' energy: -11.365
flat angles P-C4'-P energy: -2.720
tors. eta vs tors. theta energy: -3.359
Dist. restrs. and SS energy: 7.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -223.716899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.716899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.002958 (E_RNA)
where:
Base-Base interactions energy: -143.002
where: short stacking energy: -63.824
Base-Backbone interact. energy: -0.439
local terms energy: -81.802733
where:
bonds (distance) C4'-P energy: -18.759
bonds (distance) P-C4' energy: -16.818
flat angles C4'-P-C4' energy: -17.200
flat angles P-C4'-P energy: -11.436
tors. eta vs tors. theta energy: -17.590
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -222.841225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.841225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.367322 (E_RNA)
where:
Base-Base interactions energy: -148.554
where: short stacking energy: -69.839
Base-Backbone interact. energy: -0.060
local terms energy: -74.754032
where:
bonds (distance) C4'-P energy: -12.344
bonds (distance) P-C4' energy: -15.772
flat angles C4'-P-C4' energy: -15.660
flat angles P-C4'-P energy: -8.003
tors. eta vs tors. theta energy: -22.976
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -217.732063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.732063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.121135 (E_RNA)
where:
Base-Base interactions energy: -140.996
where: short stacking energy: -58.355
Base-Backbone interact. energy: -0.137
local terms energy: -76.987431
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -15.941
flat angles C4'-P-C4' energy: -15.495
flat angles P-C4'-P energy: -12.416
tors. eta vs tors. theta energy: -16.062
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: 6
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -176.138905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.138905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.487361 (E_RNA)
where:
Base-Base interactions energy: -118.050
where: short stacking energy: -46.115
Base-Backbone interact. energy: -1.123
local terms energy: -62.154408
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -18.925
flat angles C4'-P-C4' energy: -6.953
flat angles P-C4'-P energy: -10.045
tors. eta vs tors. theta energy: -12.757
Dist. restrs. and SS energy: 4.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -196.929106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.929106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.050660 (E_RNA)
where:
Base-Base interactions energy: -133.995
where: short stacking energy: -50.661
Base-Backbone interact. energy: -0.928
local terms energy: -64.585119
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -14.094
flat angles C4'-P-C4' energy: -17.473
flat angles P-C4'-P energy: -7.107
tors. eta vs tors. theta energy: -9.838
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.458 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -187.523084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.523084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.201483 (E_RNA)
where:
Base-Base interactions energy: -120.217
where: short stacking energy: -39.360
Base-Backbone interact. energy: -0.083
local terms energy: -67.901631
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -15.490
flat angles C4'-P-C4' energy: -13.019
flat angles P-C4'-P energy: -10.652
tors. eta vs tors. theta energy: -11.376
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: 7, replica: 4
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -166.069706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.069706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.817554 (E_RNA)
where:
Base-Base interactions energy: -114.848
where: short stacking energy: -42.855
Base-Backbone interact. energy: -0.699
local terms energy: -57.270285
where:
bonds (distance) C4'-P energy: -11.414
bonds (distance) P-C4' energy: -16.497
flat angles C4'-P-C4' energy: -12.301
flat angles P-C4'-P energy: -10.393
tors. eta vs tors. theta energy: -6.666
Dist. restrs. and SS energy: 6.748 (S_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: 114
Temperature: 1.350000
Total energy: -89.696563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.696563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.664615 (E_RNA)
where:
Base-Base interactions energy: -58.543
where: short stacking energy: -18.571
Base-Backbone interact. energy: 0.419
local terms energy: -39.402084
where:
bonds (distance) C4'-P energy: -13.802
bonds (distance) P-C4' energy: -13.353
flat angles C4'-P-C4' energy: -8.893
flat angles P-C4'-P energy: -10.030
tors. eta vs tors. theta energy: 6.677
Dist. restrs. and SS energy: 6.968 (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: 1
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -235.434028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.434028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.739154 (E_RNA)
where:
Base-Base interactions energy: -157.311
where: short stacking energy: -68.841
Base-Backbone interact. energy: 0.008
local terms energy: -78.436166
where:
bonds (distance) C4'-P energy: -12.423
bonds (distance) P-C4' energy: -18.327
flat angles C4'-P-C4' energy: -15.398
flat angles P-C4'-P energy: -12.888
tors. eta vs tors. theta energy: -19.401
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: 3
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -232.619108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.619108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.269043 (E_RNA)
where:
Base-Base interactions energy: -153.244
where: short stacking energy: -69.555
Base-Backbone interact. energy: 1.283
local terms energy: -81.308263
where:
bonds (distance) C4'-P energy: -15.031
bonds (distance) P-C4' energy: -15.168
flat angles C4'-P-C4' energy: -17.345
flat angles P-C4'-P energy: -11.184
tors. eta vs tors. theta energy: -22.580
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: 8
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -223.510657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.510657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.809927 (E_RNA)
where:
Base-Base interactions energy: -142.792
where: short stacking energy: -61.074
Base-Backbone interact. energy: 0.976
local terms energy: -82.889994
where:
bonds (distance) C4'-P energy: -18.897
bonds (distance) P-C4' energy: -18.767
flat angles C4'-P-C4' energy: -17.549
flat angles P-C4'-P energy: -9.017
tors. eta vs tors. theta energy: -18.660
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -201.591354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.591354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.180712 (E_RNA)
where:
Base-Base interactions energy: -133.800
where: short stacking energy: -57.545
Base-Backbone interact. energy: -0.389
local terms energy: -69.096950
where:
bonds (distance) C4'-P energy: -15.453
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -12.722
flat angles P-C4'-P energy: -8.941
tors. eta vs tors. theta energy: -12.260
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -204.444915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.444915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.004226 (E_RNA)
where:
Base-Base interactions energy: -134.443
where: short stacking energy: -60.702
Base-Backbone interact. energy: -0.886
local terms energy: -70.675449
where:
bonds (distance) C4'-P energy: -15.735
bonds (distance) P-C4' energy: -13.913
flat angles C4'-P-C4' energy: -16.916
flat angles P-C4'-P energy: -10.232
tors. eta vs tors. theta energy: -13.880
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: 6, replica: 2
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -184.786271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.786271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.443487 (E_RNA)
where:
Base-Base interactions energy: -115.093
where: short stacking energy: -47.679
Base-Backbone interact. energy: -0.112
local terms energy: -70.238873
where:
bonds (distance) C4'-P energy: -15.336
bonds (distance) P-C4' energy: -19.084
flat angles C4'-P-C4' energy: -9.161
flat angles P-C4'-P energy: -13.295
tors. eta vs tors. theta energy: -13.363
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -161.356388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.356388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.433843 (E_RNA)
where:
Base-Base interactions energy: -114.569
where: short stacking energy: -41.780
Base-Backbone interact. energy: -0.614
local terms energy: -53.672280
where:
bonds (distance) C4'-P energy: -13.681
bonds (distance) P-C4' energy: -16.255
flat angles C4'-P-C4' energy: -12.589
flat angles P-C4'-P energy: -1.493
tors. eta vs tors. theta energy: -9.654
Dist. restrs. and SS energy: 6.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -98.929097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.929097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.610908 (E_RNA)
where:
Base-Base interactions energy: -58.157
where: short stacking energy: -8.581
Base-Backbone interact. energy: -0.393
local terms energy: -47.418814
where:
bonds (distance) C4'-P energy: -14.294
bonds (distance) P-C4' energy: -11.481
flat angles C4'-P-C4' energy: -11.817
flat angles P-C4'-P energy: -11.678
tors. eta vs tors. theta energy: 1.850
Dist. restrs. and SS energy: 6.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -234.857758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.857758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.899689 (E_RNA)
where:
Base-Base interactions energy: -149.984
where: short stacking energy: -67.984
Base-Backbone interact. energy: -0.218
local terms energy: -84.697905
where:
bonds (distance) C4'-P energy: -17.692
bonds (distance) P-C4' energy: -16.428
flat angles C4'-P-C4' energy: -17.193
flat angles P-C4'-P energy: -12.420
tors. eta vs tors. theta energy: -20.964
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: 1
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -231.460193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.460193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.943813 (E_RNA)
where:
Base-Base interactions energy: -156.524
where: short stacking energy: -64.918
Base-Backbone interact. energy: -0.868
local terms energy: -76.115673
where:
bonds (distance) C4'-P energy: -16.078
bonds (distance) P-C4' energy: -19.900
flat angles C4'-P-C4' energy: -17.496
flat angles P-C4'-P energy: -5.716
tors. eta vs tors. theta energy: -16.926
Dist. restrs. and SS energy: 0.484 (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: 8
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -220.428644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.428644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.493883 (E_RNA)
where:
Base-Base interactions energy: -148.155
where: short stacking energy: -64.172
Base-Backbone interact. energy: -0.240
local terms energy: -73.541775
where:
bonds (distance) C4'-P energy: -17.399
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -14.288
flat angles P-C4'-P energy: -8.976
tors. eta vs tors. theta energy: -14.781
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -205.566907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.566907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.084166 (E_RNA)
where:
Base-Base interactions energy: -130.386
where: short stacking energy: -48.348
Base-Backbone interact. energy: -0.133
local terms energy: -75.831833
where:
bonds (distance) C4'-P energy: -16.684
bonds (distance) P-C4' energy: -13.560
flat angles C4'-P-C4' energy: -18.799
flat angles P-C4'-P energy: -13.813
tors. eta vs tors. theta energy: -12.976
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -199.087208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.087208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.160225 (E_RNA)
where:
Base-Base interactions energy: -131.319
where: short stacking energy: -51.730
Base-Backbone interact. energy: 0.502
local terms energy: -68.781696
where:
bonds (distance) C4'-P energy: -8.260
bonds (distance) P-C4' energy: -15.818
flat angles C4'-P-C4' energy: -17.119
flat angles P-C4'-P energy: -14.477
tors. eta vs tors. theta energy: -13.107
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -193.949259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.949259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.523084 (E_RNA)
where:
Base-Base interactions energy: -135.293
where: short stacking energy: -44.015
Base-Backbone interact. energy: -0.010
local terms energy: -59.219660
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -12.717
flat angles C4'-P-C4' energy: -8.124
flat angles P-C4'-P energy: -10.615
tors. eta vs tors. theta energy: -11.872
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -133.648686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.648686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.420949 (E_RNA)
where:
Base-Base interactions energy: -79.982
where: short stacking energy: -33.517
Base-Backbone interact. energy: 1.231
local terms energy: -62.809481
where:
bonds (distance) C4'-P energy: -14.648
bonds (distance) P-C4' energy: -15.248
flat angles C4'-P-C4' energy: -17.577
flat angles P-C4'-P energy: -12.042
tors. eta vs tors. theta energy: -3.293
Dist. restrs. and SS energy: 7.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -121.263917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.263917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.290270 (E_RNA)
where:
Base-Base interactions energy: -87.394
where: short stacking energy: -33.499
Base-Backbone interact. energy: -0.166
local terms energy: -38.602780
where:
bonds (distance) C4'-P energy: -17.676
bonds (distance) P-C4' energy: -5.197
flat angles C4'-P-C4' energy: -10.753
flat angles P-C4'-P energy: -2.445
tors. eta vs tors. theta energy: -2.531
Dist. restrs. and SS energy: 4.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -226.935491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.935491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.208651 (E_RNA)
where:
Base-Base interactions energy: -144.916
where: short stacking energy: -59.757
Base-Backbone interact. energy: -0.299
local terms energy: -81.993541
where:
bonds (distance) C4'-P energy: -16.954
bonds (distance) P-C4' energy: -17.516
flat angles C4'-P-C4' energy: -15.337
flat angles P-C4'-P energy: -14.651
tors. eta vs tors. theta energy: -17.535
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: 1
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -231.648712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.648712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.850204 (E_RNA)
where:
Base-Base interactions energy: -150.485
where: short stacking energy: -62.598
Base-Backbone interact. energy: -0.760
local terms energy: -81.241532
where:
bonds (distance) C4'-P energy: -13.026
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -20.251
flat angles P-C4'-P energy: -13.685
tors. eta vs tors. theta energy: -18.123
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -211.153039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.153039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.472797 (E_RNA)
where:
Base-Base interactions energy: -141.919
where: short stacking energy: -58.045
Base-Backbone interact. energy: -0.214
local terms energy: -69.552781
where:
bonds (distance) C4'-P energy: -13.221
bonds (distance) P-C4' energy: -17.281
flat angles C4'-P-C4' energy: -14.593
flat angles P-C4'-P energy: -9.338
tors. eta vs tors. theta energy: -15.119
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -215.043914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.043914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.375430 (E_RNA)
where:
Base-Base interactions energy: -143.753
where: short stacking energy: -62.970
Base-Backbone interact. energy: -0.639
local terms energy: -70.983922
where:
bonds (distance) C4'-P energy: -10.418
bonds (distance) P-C4' energy: -17.481
flat angles C4'-P-C4' energy: -14.702
flat angles P-C4'-P energy: -15.246
tors. eta vs tors. theta energy: -13.138
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -202.791652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.791652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.717648 (E_RNA)
where:
Base-Base interactions energy: -137.405
where: short stacking energy: -56.845
Base-Backbone interact. energy: -0.282
local terms energy: -66.030832
where:
bonds (distance) C4'-P energy: -11.835
bonds (distance) P-C4' energy: -10.896
flat angles C4'-P-C4' energy: -14.833
flat angles P-C4'-P energy: -14.613
tors. eta vs tors. theta energy: -13.854
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: 2
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -178.721360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.721360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.794111 (E_RNA)
where:
Base-Base interactions energy: -124.814
where: short stacking energy: -47.623
Base-Backbone interact. energy: -0.195
local terms energy: -58.526862
where:
bonds (distance) C4'-P energy: -13.854
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -14.386
flat angles P-C4'-P energy: -9.187
tors. eta vs tors. theta energy: -13.061
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -117.115184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.115184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.653501 (E_RNA)
where:
Base-Base interactions energy: -65.435
where: short stacking energy: -23.566
Base-Backbone interact. energy: -0.855
local terms energy: -61.364166
where:
bonds (distance) C4'-P energy: -13.374
bonds (distance) P-C4' energy: -13.187
flat angles C4'-P-C4' energy: -11.544
flat angles P-C4'-P energy: -12.524
tors. eta vs tors. theta energy: -10.736
Dist. restrs. and SS energy: 10.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -126.592097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.592097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.098562 (E_RNA)
where:
Base-Base interactions energy: -86.994
where: short stacking energy: -30.860
Base-Backbone interact. energy: 0.224
local terms energy: -50.783246
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -14.449
flat angles C4'-P-C4' energy: -13.112
flat angles P-C4'-P energy: -8.000
tors. eta vs tors. theta energy: -7.654
Dist. restrs. and SS energy: 4.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.455 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -234.911650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.911650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.213712 (E_RNA)
where:
Base-Base interactions energy: -148.019
where: short stacking energy: -65.095
Base-Backbone interact. energy: -0.346
local terms energy: -86.848155
where:
bonds (distance) C4'-P energy: -17.841
bonds (distance) P-C4' energy: -20.701
flat angles C4'-P-C4' energy: -18.529
flat angles P-C4'-P energy: -10.564
tors. eta vs tors. theta energy: -19.214
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: 1
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -222.887706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.887706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.098667 (E_RNA)
where:
Base-Base interactions energy: -147.778
where: short stacking energy: -64.747
Base-Backbone interact. energy: 0.468
local terms energy: -75.919327
where:
bonds (distance) C4'-P energy: -16.699
bonds (distance) P-C4' energy: -15.474
flat angles C4'-P-C4' energy: -11.473
flat angles P-C4'-P energy: -13.983
tors. eta vs tors. theta energy: -18.290
Dist. restrs. and SS energy: 0.211 (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: 6
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -216.576852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.576852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.673444 (E_RNA)
where:
Base-Base interactions energy: -139.372
where: short stacking energy: -61.685
Base-Backbone interact. energy: -0.682
local terms energy: -76.619514
where:
bonds (distance) C4'-P energy: -18.277
bonds (distance) P-C4' energy: -13.785
flat angles C4'-P-C4' energy: -16.447
flat angles P-C4'-P energy: -13.945
tors. eta vs tors. theta energy: -14.165
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: 8
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -210.672557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.672557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.042535 (E_RNA)
where:
Base-Base interactions energy: -140.259
where: short stacking energy: -55.172
Base-Backbone interact. energy: -0.382
local terms energy: -70.400966
where:
bonds (distance) C4'-P energy: -13.519
bonds (distance) P-C4' energy: -12.856
flat angles C4'-P-C4' energy: -18.923
flat angles P-C4'-P energy: -10.439
tors. eta vs tors. theta energy: -14.664
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -200.378581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.378581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.561346 (E_RNA)
where:
Base-Base interactions energy: -127.902
where: short stacking energy: -48.616
Base-Backbone interact. energy: -0.033
local terms energy: -76.052218
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -16.764
flat angles C4'-P-C4' energy: -13.657
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -14.785
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -182.899347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.899347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.166449 (E_RNA)
where:
Base-Base interactions energy: -122.019
where: short stacking energy: -46.116
Base-Backbone interact. energy: 0.830
local terms energy: -64.785738
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -20.476
flat angles C4'-P-C4' energy: -10.517
flat angles P-C4'-P energy: -8.296
tors. eta vs tors. theta energy: -9.991
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -135.387092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.387092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.485662 (E_RNA)
where:
Base-Base interactions energy: -97.474
where: short stacking energy: -29.850
Base-Backbone interact. energy: -0.262
local terms energy: -45.485513
where:
bonds (distance) C4'-P energy: -15.179
bonds (distance) P-C4' energy: -11.778
flat angles C4'-P-C4' energy: -7.589
flat angles P-C4'-P energy: -3.811
tors. eta vs tors. theta energy: -7.128
Dist. restrs. and SS energy: 4.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.736 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -141.301779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.301779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.667205 (E_RNA)
where:
Base-Base interactions energy: -87.217
where: short stacking energy: -36.981
Base-Backbone interact. energy: -0.144
local terms energy: -59.620518
where:
bonds (distance) C4'-P energy: -12.673
bonds (distance) P-C4' energy: -13.620
flat angles C4'-P-C4' energy: -15.393
flat angles P-C4'-P energy: -11.744
tors. eta vs tors. theta energy: -6.191
Dist. restrs. and SS energy: 5.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -226.326783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.326783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.821146 (E_RNA)
where:
Base-Base interactions energy: -151.511
where: short stacking energy: -66.028
Base-Backbone interact. energy: -0.275
local terms energy: -75.035009
where:
bonds (distance) C4'-P energy: -14.849
bonds (distance) P-C4' energy: -17.323
flat angles C4'-P-C4' energy: -14.324
flat angles P-C4'-P energy: -11.167
tors. eta vs tors. theta energy: -17.371
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: 2, replica: 1
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -216.221060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.221060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.369130 (E_RNA)
where:
Base-Base interactions energy: -140.077
where: short stacking energy: -54.873
Base-Backbone interact. energy: -0.261
local terms energy: -76.031396
where:
bonds (distance) C4'-P energy: -13.718
bonds (distance) P-C4' energy: -18.026
flat angles C4'-P-C4' energy: -16.271
flat angles P-C4'-P energy: -10.255
tors. eta vs tors. theta energy: -17.761
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: 6
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -207.891406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.891406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.307933 (E_RNA)
where:
Base-Base interactions energy: -135.152
where: short stacking energy: -54.619
Base-Backbone interact. energy: -0.609
local terms energy: -72.546088
where:
bonds (distance) C4'-P energy: -14.844
bonds (distance) P-C4' energy: -21.448
flat angles C4'-P-C4' energy: -13.661
flat angles P-C4'-P energy: -9.289
tors. eta vs tors. theta energy: -13.304
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -214.209392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.209392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.321686 (E_RNA)
where:
Base-Base interactions energy: -144.157
where: short stacking energy: -60.651
Base-Backbone interact. energy: 0.314
local terms energy: -70.478305
where:
bonds (distance) C4'-P energy: -14.696
bonds (distance) P-C4' energy: -11.665
flat angles C4'-P-C4' energy: -17.166
flat angles P-C4'-P energy: -13.527
tors. eta vs tors. theta energy: -13.425
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: 5, replica: 2
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -196.871831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.871831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.320120 (E_RNA)
where:
Base-Base interactions energy: -134.582
where: short stacking energy: -56.398
Base-Backbone interact. energy: -0.023
local terms energy: -63.860617
where:
bonds (distance) C4'-P energy: -16.633
bonds (distance) P-C4' energy: -15.457
flat angles C4'-P-C4' energy: -12.227
flat angles P-C4'-P energy: -4.420
tors. eta vs tors. theta energy: -15.124
Dist. restrs. and SS energy: 0.448 (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: 5
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -182.546050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.546050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.994692 (E_RNA)
where:
Base-Base interactions energy: -119.020
where: short stacking energy: -47.408
Base-Backbone interact. energy: -0.094
local terms energy: -65.070244
where:
bonds (distance) C4'-P energy: -13.435
bonds (distance) P-C4' energy: -16.125
flat angles C4'-P-C4' energy: -18.016
flat angles P-C4'-P energy: -13.407
tors. eta vs tors. theta energy: -4.087
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -145.185223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.185223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.623285 (E_RNA)
where:
Base-Base interactions energy: -102.904
where: short stacking energy: -31.208
Base-Backbone interact. energy: -0.292
local terms energy: -50.453289
where:
bonds (distance) C4'-P energy: -9.426
bonds (distance) P-C4' energy: -9.595
flat angles C4'-P-C4' energy: -15.368
flat angles P-C4'-P energy: -10.842
tors. eta vs tors. theta energy: -5.222
Dist. restrs. and SS energy: 5.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.026 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -146.498883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.498883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.713279 (E_RNA)
where:
Base-Base interactions energy: -93.784
where: short stacking energy: -29.976
Base-Backbone interact. energy: -0.093
local terms energy: -59.088278
where:
bonds (distance) C4'-P energy: -9.998
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -15.131
flat angles P-C4'-P energy: -7.215
tors. eta vs tors. theta energy: -6.495
Dist. restrs. and SS energy: 5.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -239.517271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.517271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.646641 (E_RNA)
where:
Base-Base interactions energy: -153.707
where: short stacking energy: -68.098
Base-Backbone interact. energy: -0.167
local terms energy: -85.772877
where:
bonds (distance) C4'-P energy: -18.988
bonds (distance) P-C4' energy: -17.036
flat angles C4'-P-C4' energy: -14.490
flat angles P-C4'-P energy: -13.110
tors. eta vs tors. theta energy: -22.147
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -225.101744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.101744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.402836 (E_RNA)
where:
Base-Base interactions energy: -142.869
where: short stacking energy: -53.272
Base-Backbone interact. energy: -0.357
local terms energy: -82.177460
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -20.651
flat angles C4'-P-C4' energy: -16.741
flat angles P-C4'-P energy: -15.332
tors. eta vs tors. theta energy: -13.430
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: 3, replica: 8
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -209.294231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.294231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.419527 (E_RNA)
where:
Base-Base interactions energy: -135.648
where: short stacking energy: -49.484
Base-Backbone interact. energy: 0.290
local terms energy: -74.060833
where:
bonds (distance) C4'-P energy: -18.252
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -14.670
flat angles P-C4'-P energy: -11.323
tors. eta vs tors. theta energy: -11.842
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: 4, replica: 6
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -202.877508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.877508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.255335 (E_RNA)
where:
Base-Base interactions energy: -134.392
where: short stacking energy: -51.296
Base-Backbone interact. energy: -0.546
local terms energy: -68.631905
where:
bonds (distance) C4'-P energy: -15.900
bonds (distance) P-C4' energy: -16.094
flat angles C4'-P-C4' energy: -15.981
flat angles P-C4'-P energy: -11.025
tors. eta vs tors. theta energy: -9.632
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -193.161884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.161884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.595850 (E_RNA)
where:
Base-Base interactions energy: -125.064
where: short stacking energy: -48.753
Base-Backbone interact. energy: -0.186
local terms energy: -69.043712
where:
bonds (distance) C4'-P energy: -19.940
bonds (distance) P-C4' energy: -17.081
flat angles C4'-P-C4' energy: -10.576
flat angles P-C4'-P energy: -10.667
tors. eta vs tors. theta energy: -10.779
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -189.412922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.412922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.624166 (E_RNA)
where:
Base-Base interactions energy: -129.332
where: short stacking energy: -53.613
Base-Backbone interact. energy: -0.320
local terms energy: -60.971308
where:
bonds (distance) C4'-P energy: -14.350
bonds (distance) P-C4' energy: -11.958
flat angles C4'-P-C4' energy: -16.075
flat angles P-C4'-P energy: -5.731
tors. eta vs tors. theta energy: -12.858
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -153.492306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.492306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.553842 (E_RNA)
where:
Base-Base interactions energy: -102.067
where: short stacking energy: -33.028
Base-Backbone interact. energy: -0.506
local terms energy: -53.980362
where:
bonds (distance) C4'-P energy: -13.795
bonds (distance) P-C4' energy: -12.182
flat angles C4'-P-C4' energy: -13.811
flat angles P-C4'-P energy: -6.487
tors. eta vs tors. theta energy: -7.705
Dist. restrs. and SS energy: 3.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -131.368777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.368777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.556064 (E_RNA)
where:
Base-Base interactions energy: -95.606
where: short stacking energy: -34.745
Base-Backbone interact. energy: -0.523
local terms energy: -44.132775
where:
bonds (distance) C4'-P energy: -13.346
bonds (distance) P-C4' energy: -5.130
flat angles C4'-P-C4' energy: -7.721
flat angles P-C4'-P energy: -3.772
tors. eta vs tors. theta energy: -14.164
Dist. restrs. and SS energy: 4.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.705 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -233.076247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.076247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.165671 (E_RNA)
where:
Base-Base interactions energy: -149.388
where: short stacking energy: -63.967
Base-Backbone interact. energy: -0.463
local terms energy: -83.314461
where:
bonds (distance) C4'-P energy: -12.010
bonds (distance) P-C4' energy: -21.278
flat angles C4'-P-C4' energy: -16.725
flat angles P-C4'-P energy: -14.335
tors. eta vs tors. theta energy: -18.966
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: 8
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -227.362285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.362285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.767618 (E_RNA)
where:
Base-Base interactions energy: -147.675
where: short stacking energy: -57.911
Base-Backbone interact. energy: -0.448
local terms energy: -79.644783
where:
bonds (distance) C4'-P energy: -17.767
bonds (distance) P-C4' energy: -17.812
flat angles C4'-P-C4' energy: -16.838
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -15.927
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: 3, replica: 1
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -214.679961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.679961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.991595 (E_RNA)
where:
Base-Base interactions energy: -146.975
where: short stacking energy: -60.615
Base-Backbone interact. energy: -0.182
local terms energy: -67.834175
where:
bonds (distance) C4'-P energy: -15.544
bonds (distance) P-C4' energy: -12.169
flat angles C4'-P-C4' energy: -12.816
flat angles P-C4'-P energy: -9.351
tors. eta vs tors. theta energy: -17.954
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: 6
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -202.092621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.092621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.455159 (E_RNA)
where:
Base-Base interactions energy: -136.489
where: short stacking energy: -58.436
Base-Backbone interact. energy: -0.577
local terms energy: -66.821410
where:
bonds (distance) C4'-P energy: -10.582
bonds (distance) P-C4' energy: -14.950
flat angles C4'-P-C4' energy: -15.069
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -12.907
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -188.729663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.729663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.111043 (E_RNA)
where:
Base-Base interactions energy: -121.923
where: short stacking energy: -41.299
Base-Backbone interact. energy: -0.108
local terms energy: -67.939299
where:
bonds (distance) C4'-P energy: -16.695
bonds (distance) P-C4' energy: -15.085
flat angles C4'-P-C4' energy: -20.473
flat angles P-C4'-P energy: -11.203
tors. eta vs tors. theta energy: -4.483
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -155.744648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.744648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.382293 (E_RNA)
where:
Base-Base interactions energy: -99.491
where: short stacking energy: -50.613
Base-Backbone interact. energy: -0.114
local terms energy: -62.777303
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -12.944
flat angles C4'-P-C4' energy: -16.314
flat angles P-C4'-P energy: -6.528
tors. eta vs tors. theta energy: -10.914
Dist. restrs. and SS energy: 6.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -177.462350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.462350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.768438 (E_RNA)
where:
Base-Base interactions energy: -112.941
where: short stacking energy: -46.183
Base-Backbone interact. energy: -0.061
local terms energy: -65.766397
where:
bonds (distance) C4'-P energy: -14.624
bonds (distance) P-C4' energy: -17.623
flat angles C4'-P-C4' energy: -17.905
flat angles P-C4'-P energy: -5.482
tors. eta vs tors. theta energy: -10.132
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: 8, replica: 4
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -129.390912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.390912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.024860 (E_RNA)
where:
Base-Base interactions energy: -86.170
where: short stacking energy: -34.171
Base-Backbone interact. energy: -0.217
local terms energy: -52.738811
where:
bonds (distance) C4'-P energy: -12.028
bonds (distance) P-C4' energy: -16.940
flat angles C4'-P-C4' energy: -8.966
flat angles P-C4'-P energy: -5.556
tors. eta vs tors. theta energy: -9.248
Dist. restrs. and SS energy: 9.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -220.584009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.584009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.979412 (E_RNA)
where:
Base-Base interactions energy: -146.507
where: short stacking energy: -61.710
Base-Backbone interact. energy: -0.545
local terms energy: -73.926807
where:
bonds (distance) C4'-P energy: -13.610
bonds (distance) P-C4' energy: -15.259
flat angles C4'-P-C4' energy: -18.957
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -14.232
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -221.462139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.462139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.482238 (E_RNA)
where:
Base-Base interactions energy: -144.337
where: short stacking energy: -55.569
Base-Backbone interact. energy: -0.037
local terms energy: -77.107534
where:
bonds (distance) C4'-P energy: -17.800
bonds (distance) P-C4' energy: -19.739
flat angles C4'-P-C4' energy: -10.711
flat angles P-C4'-P energy: -9.500
tors. eta vs tors. theta energy: -19.357
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: 3, replica: 6
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -207.493563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.493563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.437886 (E_RNA)
where:
Base-Base interactions energy: -130.951
where: short stacking energy: -51.819
Base-Backbone interact. energy: -0.750
local terms energy: -76.736100
where:
bonds (distance) C4'-P energy: -14.448
bonds (distance) P-C4' energy: -18.932
flat angles C4'-P-C4' energy: -14.834
flat angles P-C4'-P energy: -11.820
tors. eta vs tors. theta energy: -16.702
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -214.190535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.190535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.677074 (E_RNA)
where:
Base-Base interactions energy: -142.153
where: short stacking energy: -62.024
Base-Backbone interact. energy: -0.800
local terms energy: -71.724666
where:
bonds (distance) C4'-P energy: -14.476
bonds (distance) P-C4' energy: -14.365
flat angles C4'-P-C4' energy: -18.825
flat angles P-C4'-P energy: -9.048
tors. eta vs tors. theta energy: -15.011
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: 5, replica: 5
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -190.042757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.042757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.065411 (E_RNA)
where:
Base-Base interactions energy: -121.402
where: short stacking energy: -40.087
Base-Backbone interact. energy: 0.551
local terms energy: -71.065019
where:
bonds (distance) C4'-P energy: -14.306
bonds (distance) P-C4' energy: -19.678
flat angles C4'-P-C4' energy: -16.639
flat angles P-C4'-P energy: -7.953
tors. eta vs tors. theta energy: -12.489
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -149.016524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.016524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.984534 (E_RNA)
where:
Base-Base interactions energy: -95.943
where: short stacking energy: -39.292
Base-Backbone interact. energy: 1.135
local terms energy: -59.177036
where:
bonds (distance) C4'-P energy: -11.566
bonds (distance) P-C4' energy: -17.898
flat angles C4'-P-C4' energy: -12.622
flat angles P-C4'-P energy: -10.517
tors. eta vs tors. theta energy: -6.574
Dist. restrs. and SS energy: 4.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -153.202499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.202499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.432757 (E_RNA)
where:
Base-Base interactions energy: -107.666
where: short stacking energy: -39.879
Base-Backbone interact. energy: -0.131
local terms energy: -50.649101
where:
bonds (distance) C4'-P energy: -11.230
bonds (distance) P-C4' energy: -12.211
flat angles C4'-P-C4' energy: -11.300
flat angles P-C4'-P energy: -9.828
tors. eta vs tors. theta energy: -6.080
Dist. restrs. and SS energy: 5.230 (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: 4
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -148.675420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.675420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.157602 (E_RNA)
where:
Base-Base interactions energy: -98.169
where: short stacking energy: -36.453
Base-Backbone interact. energy: -0.049
local terms energy: -56.940367
where:
bonds (distance) C4'-P energy: -4.719
bonds (distance) P-C4' energy: -18.635
flat angles C4'-P-C4' energy: -14.560
flat angles P-C4'-P energy: -11.325
tors. eta vs tors. theta energy: -7.702
Dist. restrs. and SS energy: 6.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -229.385545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.385545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.481135 (E_RNA)
where:
Base-Base interactions energy: -151.547
where: short stacking energy: -61.516
Base-Backbone interact. energy: 2.372
local terms energy: -80.306473
where:
bonds (distance) C4'-P energy: -14.390
bonds (distance) P-C4' energy: -18.238
flat angles C4'-P-C4' energy: -18.107
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: -18.522
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: 6
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -214.592533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.592533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.718928 (E_RNA)
where:
Base-Base interactions energy: -133.417
where: short stacking energy: -53.094
Base-Backbone interact. energy: -0.645
local terms energy: -80.657222
where:
bonds (distance) C4'-P energy: -17.312
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -17.965
flat angles P-C4'-P energy: -13.933
tors. eta vs tors. theta energy: -12.793
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -209.285268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.285268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.802127 (E_RNA)
where:
Base-Base interactions energy: -136.408
where: short stacking energy: -55.782
Base-Backbone interact. energy: -0.073
local terms energy: -73.686656
where:
bonds (distance) C4'-P energy: -15.325
bonds (distance) P-C4' energy: -18.236
flat angles C4'-P-C4' energy: -14.906
flat angles P-C4'-P energy: -9.494
tors. eta vs tors. theta energy: -15.725
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -206.042233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.042233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.726978 (E_RNA)
where:
Base-Base interactions energy: -138.201
where: short stacking energy: -52.875
Base-Backbone interact. energy: -0.841
local terms energy: -69.181918
where:
bonds (distance) C4'-P energy: -17.056
bonds (distance) P-C4' energy: -15.542
flat angles C4'-P-C4' energy: -11.655
flat angles P-C4'-P energy: -11.554
tors. eta vs tors. theta energy: -13.374
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -172.292482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.292482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.774861 (E_RNA)
where:
Base-Base interactions energy: -118.038
where: short stacking energy: -36.925
Base-Backbone interact. energy: -0.416
local terms energy: -56.320919
where:
bonds (distance) C4'-P energy: -12.729
bonds (distance) P-C4' energy: -14.961
flat angles C4'-P-C4' energy: -16.536
flat angles P-C4'-P energy: -4.849
tors. eta vs tors. theta energy: -7.245
Dist. restrs. and SS energy: 2.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -152.999238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.999238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.421316 (E_RNA)
where:
Base-Base interactions energy: -99.955
where: short stacking energy: -35.620
Base-Backbone interact. energy: -0.139
local terms energy: -55.327295
where:
bonds (distance) C4'-P energy: -15.125
bonds (distance) P-C4' energy: -11.853
flat angles C4'-P-C4' energy: -11.769
flat angles P-C4'-P energy: -6.318
tors. eta vs tors. theta energy: -10.262
Dist. restrs. and SS energy: 2.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -125.359431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.359431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.481072 (E_RNA)
where:
Base-Base interactions energy: -75.687
where: short stacking energy: -37.017
Base-Backbone interact. energy: -0.514
local terms energy: -60.280580
where:
bonds (distance) C4'-P energy: -15.357
bonds (distance) P-C4' energy: -15.814
flat angles C4'-P-C4' energy: -13.027
flat angles P-C4'-P energy: -7.599
tors. eta vs tors. theta energy: -8.483
Dist. restrs. and SS energy: 11.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -114.556048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.556048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.956379 (E_RNA)
where:
Base-Base interactions energy: -79.355
where: short stacking energy: -31.500
Base-Backbone interact. energy: -0.214
local terms energy: -42.387335
where:
bonds (distance) C4'-P energy: -15.866
bonds (distance) P-C4' energy: -14.563
flat angles C4'-P-C4' energy: -7.059
flat angles P-C4'-P energy: -6.489
tors. eta vs tors. theta energy: 1.589
Dist. restrs. and SS energy: 7.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -228.111878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.111878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.462136 (E_RNA)
where:
Base-Base interactions energy: -149.996
where: short stacking energy: -60.920
Base-Backbone interact. energy: -0.431
local terms energy: -78.035305
where:
bonds (distance) C4'-P energy: -17.158
bonds (distance) P-C4' energy: -17.563
flat angles C4'-P-C4' energy: -14.748
flat angles P-C4'-P energy: -9.916
tors. eta vs tors. theta energy: -18.650
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -210.828103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.828103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.923200 (E_RNA)
where:
Base-Base interactions energy: -138.252
where: short stacking energy: -55.332
Base-Backbone interact. energy: -0.504
local terms energy: -72.296444
where:
bonds (distance) C4'-P energy: -12.069
bonds (distance) P-C4' energy: -18.668
flat angles C4'-P-C4' energy: -13.302
flat angles P-C4'-P energy: -15.453
tors. eta vs tors. theta energy: -12.804
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -209.434219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.434219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.520507 (E_RNA)
where:
Base-Base interactions energy: -143.458
where: short stacking energy: -62.950
Base-Backbone interact. energy: -0.694
local terms energy: -65.368603
where:
bonds (distance) C4'-P energy: -6.403
bonds (distance) P-C4' energy: -17.469
flat angles C4'-P-C4' energy: -16.487
flat angles P-C4'-P energy: -9.421
tors. eta vs tors. theta energy: -15.590
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: 3
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -208.810710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.810710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.216433 (E_RNA)
where:
Base-Base interactions energy: -139.513
where: short stacking energy: -56.142
Base-Backbone interact. energy: -0.228
local terms energy: -69.476199
where:
bonds (distance) C4'-P energy: -15.477
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -16.611
flat angles P-C4'-P energy: -5.662
tors. eta vs tors. theta energy: -15.917
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: 5, replica: 5
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -175.004421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.004421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.576204 (E_RNA)
where:
Base-Base interactions energy: -119.058
where: short stacking energy: -41.890
Base-Backbone interact. energy: -0.533
local terms energy: -56.985688
where:
bonds (distance) C4'-P energy: -15.527
bonds (distance) P-C4' energy: -13.912
flat angles C4'-P-C4' energy: -13.674
flat angles P-C4'-P energy: -2.448
tors. eta vs tors. theta energy: -11.425
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -151.295775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.295775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.838083 (E_RNA)
where:
Base-Base interactions energy: -100.626
where: short stacking energy: -43.221
Base-Backbone interact. energy: -0.131
local terms energy: -52.081723
where:
bonds (distance) C4'-P energy: -17.697
bonds (distance) P-C4' energy: -8.018
flat angles C4'-P-C4' energy: -10.205
flat angles P-C4'-P energy: -7.574
tors. eta vs tors. theta energy: -8.588
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -150.440533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.440533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.663816 (E_RNA)
where:
Base-Base interactions energy: -106.224
where: short stacking energy: -35.048
Base-Backbone interact. energy: 1.181
local terms energy: -53.976364
where:
bonds (distance) C4'-P energy: -14.619
bonds (distance) P-C4' energy: -17.145
flat angles C4'-P-C4' energy: -9.818
flat angles P-C4'-P energy: -8.366
tors. eta vs tors. theta energy: -4.029
Dist. restrs. and SS energy: 4.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.355 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -141.015624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.015624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.680623 (E_RNA)
where:
Base-Base interactions energy: -80.563
where: short stacking energy: -23.319
Base-Backbone interact. energy: -0.219
local terms energy: -64.898235
where:
bonds (distance) C4'-P energy: -16.156
bonds (distance) P-C4' energy: -18.131
flat angles C4'-P-C4' energy: -11.965
flat angles P-C4'-P energy: -14.474
tors. eta vs tors. theta energy: -4.172
Dist. restrs. and SS energy: 4.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -233.878620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.878620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.233750 (E_RNA)
where:
Base-Base interactions energy: -150.935
where: short stacking energy: -63.682
Base-Backbone interact. energy: 0.534
local terms energy: -83.832632
where:
bonds (distance) C4'-P energy: -19.849
bonds (distance) P-C4' energy: -17.045
flat angles C4'-P-C4' energy: -19.151
flat angles P-C4'-P energy: -9.162
tors. eta vs tors. theta energy: -18.626
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -217.517722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.517722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.734433 (E_RNA)
where:
Base-Base interactions energy: -143.477
where: short stacking energy: -58.795
Base-Backbone interact. energy: -0.535
local terms energy: -73.846602
where:
bonds (distance) C4'-P energy: -13.467
bonds (distance) P-C4' energy: -18.162
flat angles C4'-P-C4' energy: -14.506
flat angles P-C4'-P energy: -10.123
tors. eta vs tors. theta energy: -17.589
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -213.976115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.976115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.480630 (E_RNA)
where:
Base-Base interactions energy: -146.726
where: short stacking energy: -63.445
Base-Backbone interact. energy: 0.329
local terms energy: -68.083532
where:
bonds (distance) C4'-P energy: -18.189
bonds (distance) P-C4' energy: -12.281
flat angles C4'-P-C4' energy: -12.593
flat angles P-C4'-P energy: -11.148
tors. eta vs tors. theta energy: -13.873
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -184.839434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.839434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.541954 (E_RNA)
where:
Base-Base interactions energy: -127.397
where: short stacking energy: -44.917
Base-Backbone interact. energy: -0.453
local terms energy: -58.692653
where:
bonds (distance) C4'-P energy: -13.844
bonds (distance) P-C4' energy: -13.498
flat angles C4'-P-C4' energy: -12.298
flat angles P-C4'-P energy: -11.028
tors. eta vs tors. theta energy: -8.025
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -198.257036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.257036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.629014 (E_RNA)
where:
Base-Base interactions energy: -125.834
where: short stacking energy: -46.583
Base-Backbone interact. energy: -0.145
local terms energy: -72.649887
where:
bonds (distance) C4'-P energy: -14.507
bonds (distance) P-C4' energy: -15.535
flat angles C4'-P-C4' energy: -16.859
flat angles P-C4'-P energy: -13.935
tors. eta vs tors. theta energy: -11.814
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -161.592343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.592343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.497442 (E_RNA)
where:
Base-Base interactions energy: -115.235
where: short stacking energy: -46.387
Base-Backbone interact. energy: -0.074
local terms energy: -49.189069
where:
bonds (distance) C4'-P energy: -11.971
bonds (distance) P-C4' energy: -16.844
flat angles C4'-P-C4' energy: -3.657
flat angles P-C4'-P energy: -7.282
tors. eta vs tors. theta energy: -9.436
Dist. restrs. and SS energy: 2.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -134.624525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.624525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.584959 (E_RNA)
where:
Base-Base interactions energy: -78.683
where: short stacking energy: -26.857
Base-Backbone interact. energy: -0.234
local terms energy: -61.668383
where:
bonds (distance) C4'-P energy: -16.583
bonds (distance) P-C4' energy: -18.052
flat angles C4'-P-C4' energy: -10.894
flat angles P-C4'-P energy: -11.642
tors. eta vs tors. theta energy: -4.497
Dist. restrs. and SS energy: 5.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -142.174055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.174055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.328390 (E_RNA)
where:
Base-Base interactions energy: -105.672
where: short stacking energy: -37.753
Base-Backbone interact. energy: -0.636
local terms energy: -42.551292
where:
bonds (distance) C4'-P energy: -10.734
bonds (distance) P-C4' energy: -10.951
flat angles C4'-P-C4' energy: -12.278
flat angles P-C4'-P energy: -4.321
tors. eta vs tors. theta energy: -4.267
Dist. restrs. and SS energy: 6.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -222.968146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.968146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.221375 (E_RNA)
where:
Base-Base interactions energy: -145.535
where: short stacking energy: -63.542
Base-Backbone interact. energy: -0.320
local terms energy: -77.366400
where:
bonds (distance) C4'-P energy: -12.965
bonds (distance) P-C4' energy: -17.708
flat angles C4'-P-C4' energy: -17.790
flat angles P-C4'-P energy: -9.229
tors. eta vs tors. theta energy: -19.675
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -231.042033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.042033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.330320 (E_RNA)
where:
Base-Base interactions energy: -152.061
where: short stacking energy: -62.977
Base-Backbone interact. energy: -0.061
local terms energy: -79.207582
where:
bonds (distance) C4'-P energy: -16.288
bonds (distance) P-C4' energy: -17.125
flat angles C4'-P-C4' energy: -16.485
flat angles P-C4'-P energy: -11.222
tors. eta vs tors. theta energy: -18.088
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: 3, replica: 6
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -220.931317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.931317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.214579 (E_RNA)
where:
Base-Base interactions energy: -145.765
where: short stacking energy: -67.122
Base-Backbone interact. energy: -1.274
local terms energy: -74.175786
where:
bonds (distance) C4'-P energy: -15.039
bonds (distance) P-C4' energy: -16.688
flat angles C4'-P-C4' energy: -14.813
flat angles P-C4'-P energy: -12.272
tors. eta vs tors. theta energy: -15.363
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: 4, replica: 5
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -183.582791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.582791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.071148 (E_RNA)
where:
Base-Base interactions energy: -124.469
where: short stacking energy: -46.302
Base-Backbone interact. energy: -0.196
local terms energy: -60.781126
where:
bonds (distance) C4'-P energy: -11.007
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -13.030
flat angles P-C4'-P energy: -7.147
tors. eta vs tors. theta energy: -10.982
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -216.193070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.193070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.781526 (E_RNA)
where:
Base-Base interactions energy: -139.790
where: short stacking energy: -60.406
Base-Backbone interact. energy: -0.487
local terms energy: -76.503724
where:
bonds (distance) C4'-P energy: -16.901
bonds (distance) P-C4' energy: -13.528
flat angles C4'-P-C4' energy: -14.186
flat angles P-C4'-P energy: -12.935
tors. eta vs tors. theta energy: -18.953
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -181.055044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.055044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.109761 (E_RNA)
where:
Base-Base interactions energy: -124.498
where: short stacking energy: -48.842
Base-Backbone interact. energy: -0.156
local terms energy: -61.180094
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -17.631
flat angles C4'-P-C4' energy: -10.866
flat angles P-C4'-P energy: -12.662
tors. eta vs tors. theta energy: -11.348
Dist. restrs. and SS energy: 3.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -157.215992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.215992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.133527 (E_RNA)
where:
Base-Base interactions energy: -109.790
where: short stacking energy: -33.992
Base-Backbone interact. energy: -0.227
local terms energy: -50.116637
where:
bonds (distance) C4'-P energy: -14.725
bonds (distance) P-C4' energy: -11.598
flat angles C4'-P-C4' energy: -14.082
flat angles P-C4'-P energy: -5.223
tors. eta vs tors. theta energy: -4.489
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: 7
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -122.596991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.596991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.464486 (E_RNA)
where:
Base-Base interactions energy: -77.272
where: short stacking energy: -29.313
Base-Backbone interact. energy: -0.649
local terms energy: -53.176341
where:
bonds (distance) C4'-P energy: -15.359
bonds (distance) P-C4' energy: -20.598
flat angles C4'-P-C4' energy: -12.477
flat angles P-C4'-P energy: -2.179
tors. eta vs tors. theta energy: -2.564
Dist. restrs. and SS energy: 5.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -223.066038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.066038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.458591 (E_RNA)
where:
Base-Base interactions energy: -149.450
where: short stacking energy: -62.818
Base-Backbone interact. energy: -0.491
local terms energy: -73.517837
where:
bonds (distance) C4'-P energy: -15.236
bonds (distance) P-C4' energy: -15.261
flat angles C4'-P-C4' energy: -16.996
flat angles P-C4'-P energy: -11.519
tors. eta vs tors. theta energy: -14.505
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -231.068169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.068169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.262566 (E_RNA)
where:
Base-Base interactions energy: -153.025
where: short stacking energy: -69.003
Base-Backbone interact. energy: -0.232
local terms energy: -78.004940
where:
bonds (distance) C4'-P energy: -18.081
bonds (distance) P-C4' energy: -11.563
flat angles C4'-P-C4' energy: -19.118
flat angles P-C4'-P energy: -11.832
tors. eta vs tors. theta energy: -17.410
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -221.676598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.676598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.001059 (E_RNA)
where:
Base-Base interactions energy: -143.984
where: short stacking energy: -59.198
Base-Backbone interact. energy: -0.782
local terms energy: -77.235194
where:
bonds (distance) C4'-P energy: -16.112
bonds (distance) P-C4' energy: -16.279
flat angles C4'-P-C4' energy: -18.326
flat angles P-C4'-P energy: -10.543
tors. eta vs tors. theta energy: -15.975
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: 127
Temperature: 1.092857
Total energy: -187.034048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.034048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.443111 (E_RNA)
where:
Base-Base interactions energy: -126.913
where: short stacking energy: -37.806
Base-Backbone interact. energy: 0.257
local terms energy: -62.600358
where:
bonds (distance) C4'-P energy: -16.305
bonds (distance) P-C4' energy: -10.466
flat angles C4'-P-C4' energy: -13.087
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -9.382
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -207.320314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.320314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.507639 (E_RNA)
where:
Base-Base interactions energy: -139.270
where: short stacking energy: -61.628
Base-Backbone interact. energy: -0.432
local terms energy: -67.805445
where:
bonds (distance) C4'-P energy: -14.061
bonds (distance) P-C4' energy: -11.285
flat angles C4'-P-C4' energy: -9.998
flat angles P-C4'-P energy: -11.835
tors. eta vs tors. theta energy: -20.627
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: 6, replica: 4
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -156.518299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.518299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.754966 (E_RNA)
where:
Base-Base interactions energy: -104.166
where: short stacking energy: -41.720
Base-Backbone interact. energy: -0.298
local terms energy: -56.582311
where:
bonds (distance) C4'-P energy: -10.820
bonds (distance) P-C4' energy: -14.554
flat angles C4'-P-C4' energy: -15.263
flat angles P-C4'-P energy: -12.499
tors. eta vs tors. theta energy: -3.446
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -178.011662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.011662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.636565 (E_RNA)
where:
Base-Base interactions energy: -126.360
where: short stacking energy: -48.770
Base-Backbone interact. energy: -0.049
local terms energy: -52.227910
where:
bonds (distance) C4'-P energy: -13.325
bonds (distance) P-C4' energy: -12.012
flat angles C4'-P-C4' energy: -13.773
flat angles P-C4'-P energy: 2.147
tors. eta vs tors. theta energy: -15.264
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: 8, replica: 7
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -136.297265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.297265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.152456 (E_RNA)
where:
Base-Base interactions energy: -84.064
where: short stacking energy: -33.356
Base-Backbone interact. energy: -0.243
local terms energy: -58.844959
where:
bonds (distance) C4'-P energy: -17.700
bonds (distance) P-C4' energy: -15.763
flat angles C4'-P-C4' energy: -12.286
flat angles P-C4'-P energy: -6.269
tors. eta vs tors. theta energy: -6.827
Dist. restrs. and SS energy: 6.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -226.756210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.756210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.048781 (E_RNA)
where:
Base-Base interactions energy: -143.420
where: short stacking energy: -61.945
Base-Backbone interact. energy: -0.537
local terms energy: -83.370116
where:
bonds (distance) C4'-P energy: -18.537
bonds (distance) P-C4' energy: -18.250
flat angles C4'-P-C4' energy: -19.338
flat angles P-C4'-P energy: -10.136
tors. eta vs tors. theta energy: -17.109
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -219.679665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.679665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.027714 (E_RNA)
where:
Base-Base interactions energy: -154.912
where: short stacking energy: -66.697
Base-Backbone interact. energy: -0.726
local terms energy: -65.875640
where:
bonds (distance) C4'-P energy: -9.849
bonds (distance) P-C4' energy: -10.936
flat angles C4'-P-C4' energy: -17.410
flat angles P-C4'-P energy: -10.726
tors. eta vs tors. theta energy: -16.956
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -203.559995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.559995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.159989 (E_RNA)
where:
Base-Base interactions energy: -135.326
where: short stacking energy: -51.047
Base-Backbone interact. energy: -0.697
local terms energy: -68.137264
where:
bonds (distance) C4'-P energy: -18.732
bonds (distance) P-C4' energy: -19.498
flat angles C4'-P-C4' energy: -13.097
flat angles P-C4'-P energy: -7.644
tors. eta vs tors. theta energy: -9.166
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: 4, replica: 6
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -205.317610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.317610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.731629 (E_RNA)
where:
Base-Base interactions energy: -131.902
where: short stacking energy: -47.010
Base-Backbone interact. energy: -0.020
local terms energy: -73.809975
where:
bonds (distance) C4'-P energy: -14.897
bonds (distance) P-C4' energy: -16.072
flat angles C4'-P-C4' energy: -16.630
flat angles P-C4'-P energy: -11.748
tors. eta vs tors. theta energy: -14.463
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: 5, replica: 3
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -202.472513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.472513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.164887 (E_RNA)
where:
Base-Base interactions energy: -132.408
where: short stacking energy: -52.333
Base-Backbone interact. energy: -0.437
local terms energy: -71.351006
where:
bonds (distance) C4'-P energy: -12.836
bonds (distance) P-C4' energy: -17.191
flat angles C4'-P-C4' energy: -16.215
flat angles P-C4'-P energy: -6.113
tors. eta vs tors. theta energy: -18.995
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -172.803677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.803677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.103535 (E_RNA)
where:
Base-Base interactions energy: -121.382
where: short stacking energy: -42.990
Base-Backbone interact. energy: -0.274
local terms energy: -56.447779
where:
bonds (distance) C4'-P energy: -10.510
bonds (distance) P-C4' energy: -13.168
flat angles C4'-P-C4' energy: -15.763
flat angles P-C4'-P energy: -10.204
tors. eta vs tors. theta energy: -6.802
Dist. restrs. and SS energy: 5.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -196.519244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.519244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.694548 (E_RNA)
where:
Base-Base interactions energy: -133.416
where: short stacking energy: -50.996
Base-Backbone interact. energy: -0.050
local terms energy: -63.609564
where:
bonds (distance) C4'-P energy: -7.898
bonds (distance) P-C4' energy: -17.693
flat angles C4'-P-C4' energy: -15.881
flat angles P-C4'-P energy: -9.543
tors. eta vs tors. theta energy: -12.594
Dist. restrs. and SS energy: 0.175 (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: 7
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -134.561344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.561344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.666179 (E_RNA)
where:
Base-Base interactions energy: -83.645
where: short stacking energy: -31.235
Base-Backbone interact. energy: -0.950
local terms energy: -53.263532
where:
bonds (distance) C4'-P energy: -8.820
bonds (distance) P-C4' energy: -12.827
flat angles C4'-P-C4' energy: -17.443
flat angles P-C4'-P energy: -8.205
tors. eta vs tors. theta energy: -5.969
Dist. restrs. and SS energy: 3.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -226.345933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.345933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.548667 (E_RNA)
where:
Base-Base interactions energy: -151.806
where: short stacking energy: -63.798
Base-Backbone interact. energy: -0.558
local terms energy: -74.184421
where:
bonds (distance) C4'-P energy: -14.191
bonds (distance) P-C4' energy: -19.954
flat angles C4'-P-C4' energy: -12.089
flat angles P-C4'-P energy: -12.426
tors. eta vs tors. theta energy: -15.524
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -226.815256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.815256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.984585 (E_RNA)
where:
Base-Base interactions energy: -145.611
where: short stacking energy: -58.933
Base-Backbone interact. energy: -0.448
local terms energy: -80.925583
where:
bonds (distance) C4'-P energy: -15.511
bonds (distance) P-C4' energy: -18.484
flat angles C4'-P-C4' energy: -16.173
flat angles P-C4'-P energy: -9.563
tors. eta vs tors. theta energy: -21.194
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -212.959161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.959161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.308909 (E_RNA)
where:
Base-Base interactions energy: -138.979
where: short stacking energy: -57.048
Base-Backbone interact. energy: -0.527
local terms energy: -74.802400
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -17.681
flat angles C4'-P-C4' energy: -17.977
flat angles P-C4'-P energy: -10.869
tors. eta vs tors. theta energy: -13.225
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -202.517206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.517206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.062979 (E_RNA)
where:
Base-Base interactions energy: -131.960
where: short stacking energy: -53.333
Base-Backbone interact. energy: -0.515
local terms energy: -73.001750
where:
bonds (distance) C4'-P energy: -18.115
bonds (distance) P-C4' energy: -16.504
flat angles C4'-P-C4' energy: -17.379
flat angles P-C4'-P energy: -8.255
tors. eta vs tors. theta energy: -12.748
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -184.925592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.925592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.487877 (E_RNA)
where:
Base-Base interactions energy: -128.203
where: short stacking energy: -52.622
Base-Backbone interact. energy: 0.607
local terms energy: -59.505763
where:
bonds (distance) C4'-P energy: -12.447
bonds (distance) P-C4' energy: -13.043
flat angles C4'-P-C4' energy: -6.583
flat angles P-C4'-P energy: -10.813
tors. eta vs tors. theta energy: -16.619
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -202.179112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.179112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.351509 (E_RNA)
where:
Base-Base interactions energy: -135.371
where: short stacking energy: -57.495
Base-Backbone interact. energy: -0.085
local terms energy: -69.328760
where:
bonds (distance) C4'-P energy: -17.676
bonds (distance) P-C4' energy: -13.486
flat angles C4'-P-C4' energy: -15.900
flat angles P-C4'-P energy: -8.306
tors. eta vs tors. theta energy: -13.960
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -160.463964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.463964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.347413 (E_RNA)
where:
Base-Base interactions energy: -108.111
where: short stacking energy: -37.114
Base-Backbone interact. energy: 0.143
local terms energy: -55.379862
where:
bonds (distance) C4'-P energy: -17.824
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -7.771
flat angles P-C4'-P energy: -6.834
tors. eta vs tors. theta energy: -5.015
Dist. restrs. and SS energy: 2.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -117.268340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.268340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.908777 (E_RNA)
where:
Base-Base interactions energy: -72.072
where: short stacking energy: -34.654
Base-Backbone interact. energy: -1.190
local terms energy: -56.039926
where:
bonds (distance) C4'-P energy: -9.169
bonds (distance) P-C4' energy: -14.040
flat angles C4'-P-C4' energy: -15.405
flat angles P-C4'-P energy: -9.429
tors. eta vs tors. theta energy: -7.997
Dist. restrs. and SS energy: 11.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -226.628828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.628828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.818041 (E_RNA)
where:
Base-Base interactions energy: -143.651
where: short stacking energy: -58.762
Base-Backbone interact. energy: -0.831
local terms energy: -82.336103
where:
bonds (distance) C4'-P energy: -17.825
bonds (distance) P-C4' energy: -19.508
flat angles C4'-P-C4' energy: -17.918
flat angles P-C4'-P energy: -10.204
tors. eta vs tors. theta energy: -16.881
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -228.075291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.075291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.221508 (E_RNA)
where:
Base-Base interactions energy: -149.244
where: short stacking energy: -66.852
Base-Backbone interact. energy: 1.030
local terms energy: -80.007214
where:
bonds (distance) C4'-P energy: -14.513
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -18.057
flat angles P-C4'-P energy: -12.089
tors. eta vs tors. theta energy: -17.585
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: 3, replica: 6
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -208.507078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.507078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.354057 (E_RNA)
where:
Base-Base interactions energy: -135.306
where: short stacking energy: -65.059
Base-Backbone interact. energy: -0.708
local terms energy: -76.853251
where:
bonds (distance) C4'-P energy: -18.747
bonds (distance) P-C4' energy: -18.968
flat angles C4'-P-C4' energy: -14.258
flat angles P-C4'-P energy: -10.000
tors. eta vs tors. theta energy: -14.880
Dist. restrs. and SS energy: 3.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -202.995982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.995982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.026914 (E_RNA)
where:
Base-Base interactions energy: -137.283
where: short stacking energy: -51.901
Base-Backbone interact. energy: -0.483
local terms energy: -65.619639
where:
bonds (distance) C4'-P energy: -11.749
bonds (distance) P-C4' energy: -14.202
flat angles C4'-P-C4' energy: -16.288
flat angles P-C4'-P energy: -10.060
tors. eta vs tors. theta energy: -13.321
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -191.177163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.177163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.677875 (E_RNA)
where:
Base-Base interactions energy: -126.686
where: short stacking energy: -45.506
Base-Backbone interact. energy: -0.421
local terms energy: -64.571745
where:
bonds (distance) C4'-P energy: -11.975
bonds (distance) P-C4' energy: -16.611
flat angles C4'-P-C4' energy: -16.300
flat angles P-C4'-P energy: -9.255
tors. eta vs tors. theta energy: -10.431
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -194.378422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.378422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.484582 (E_RNA)
where:
Base-Base interactions energy: -124.260
where: short stacking energy: -45.736
Base-Backbone interact. energy: -0.413
local terms energy: -70.811123
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -14.201
flat angles C4'-P-C4' energy: -15.207
flat angles P-C4'-P energy: -9.726
tors. eta vs tors. theta energy: -14.366
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -174.024935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.024935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.613143 (E_RNA)
where:
Base-Base interactions energy: -126.095
where: short stacking energy: -50.596
Base-Backbone interact. energy: -0.201
local terms energy: -48.317520
where:
bonds (distance) C4'-P energy: -10.190
bonds (distance) P-C4' energy: -8.019
flat angles C4'-P-C4' energy: -14.421
flat angles P-C4'-P energy: -8.043
tors. eta vs tors. theta energy: -7.645
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -110.396446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.396446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.428493 (E_RNA)
where:
Base-Base interactions energy: -58.064
where: short stacking energy: -24.974
Base-Backbone interact. energy: -0.230
local terms energy: -57.133873
where:
bonds (distance) C4'-P energy: -11.917
bonds (distance) P-C4' energy: -16.358
flat angles C4'-P-C4' energy: -14.792
flat angles P-C4'-P energy: -8.461
tors. eta vs tors. theta energy: -5.605
Dist. restrs. and SS energy: 5.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -238.185545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.185545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.462490 (E_RNA)
where:
Base-Base interactions energy: -156.939
where: short stacking energy: -64.646
Base-Backbone interact. energy: -0.798
local terms energy: -80.725658
where:
bonds (distance) C4'-P energy: -13.407
bonds (distance) P-C4' energy: -19.681
flat angles C4'-P-C4' energy: -18.861
flat angles P-C4'-P energy: -14.479
tors. eta vs tors. theta energy: -14.297
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: 2, replica: 8
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -219.620363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.620363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.094897 (E_RNA)
where:
Base-Base interactions energy: -142.495
where: short stacking energy: -63.360
Base-Backbone interact. energy: -0.526
local terms energy: -77.509845
where:
bonds (distance) C4'-P energy: -16.894
bonds (distance) P-C4' energy: -17.872
flat angles C4'-P-C4' energy: -16.651
flat angles P-C4'-P energy: -13.580
tors. eta vs tors. theta energy: -12.514
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -207.325423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.325423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.098220 (E_RNA)
where:
Base-Base interactions energy: -130.528
where: short stacking energy: -53.829
Base-Backbone interact. energy: 0.082
local terms energy: -78.652291
where:
bonds (distance) C4'-P energy: -14.294
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -18.013
flat angles P-C4'-P energy: -12.361
tors. eta vs tors. theta energy: -14.880
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -204.048038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.048038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.097301 (E_RNA)
where:
Base-Base interactions energy: -140.517
where: short stacking energy: -56.347
Base-Backbone interact. energy: -0.035
local terms energy: -64.012309
where:
bonds (distance) C4'-P energy: -15.317
bonds (distance) P-C4' energy: -16.090
flat angles C4'-P-C4' energy: -17.243
flat angles P-C4'-P energy: -6.516
tors. eta vs tors. theta energy: -8.846
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -210.290011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.290011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.458841 (E_RNA)
where:
Base-Base interactions energy: -144.489
where: short stacking energy: -62.717
Base-Backbone interact. energy: -0.660
local terms energy: -65.317212
where:
bonds (distance) C4'-P energy: -12.908
bonds (distance) P-C4' energy: -13.104
flat angles C4'-P-C4' energy: -14.499
flat angles P-C4'-P energy: -10.942
tors. eta vs tors. theta energy: -13.865
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -179.023608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.023608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.135246 (E_RNA)
where:
Base-Base interactions energy: -119.128
where: short stacking energy: -40.781
Base-Backbone interact. energy: 0.107
local terms energy: -60.113854
where:
bonds (distance) C4'-P energy: -16.542
bonds (distance) P-C4' energy: -12.519
flat angles C4'-P-C4' energy: -19.987
flat angles P-C4'-P energy: -5.154
tors. eta vs tors. theta energy: -5.912
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: 7, replica: 3
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -188.266240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.266240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.996032 (E_RNA)
where:
Base-Base interactions energy: -126.237
where: short stacking energy: -44.107
Base-Backbone interact. energy: -0.766
local terms energy: -62.169810
where:
bonds (distance) C4'-P energy: -13.609
bonds (distance) P-C4' energy: -17.320
flat angles C4'-P-C4' energy: -10.928
flat angles P-C4'-P energy: -10.646
tors. eta vs tors. theta energy: -9.666
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -122.702972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.702972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.049721 (E_RNA)
where:
Base-Base interactions energy: -88.402
where: short stacking energy: -34.815
Base-Backbone interact. energy: -0.072
local terms energy: -40.261243
where:
bonds (distance) C4'-P energy: -16.230
bonds (distance) P-C4' energy: -6.148
flat angles C4'-P-C4' energy: -7.350
flat angles P-C4'-P energy: -6.999
tors. eta vs tors. theta energy: -3.534
Dist. restrs. and SS energy: 5.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -233.687535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.687535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.687535 (E_RNA)
where:
Base-Base interactions energy: -149.904
where: short stacking energy: -63.282
Base-Backbone interact. energy: -0.420
local terms energy: -84.255890
where:
bonds (distance) C4'-P energy: -17.121
bonds (distance) P-C4' energy: -16.279
flat angles C4'-P-C4' energy: -18.628
flat angles P-C4'-P energy: -12.724
tors. eta vs tors. theta energy: -19.505
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -215.329468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.329468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.824327 (E_RNA)
where:
Base-Base interactions energy: -141.974
where: short stacking energy: -55.402
Base-Backbone interact. energy: -0.947
local terms energy: -72.902765
where:
bonds (distance) C4'-P energy: -16.405
bonds (distance) P-C4' energy: -18.199
flat angles C4'-P-C4' energy: -15.956
flat angles P-C4'-P energy: -5.897
tors. eta vs tors. theta energy: -16.446
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: 3, replica: 2
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -209.938046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.938046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.808509 (E_RNA)
where:
Base-Base interactions energy: -141.030
where: short stacking energy: -54.121
Base-Backbone interact. energy: -0.310
local terms energy: -69.469231
where:
bonds (distance) C4'-P energy: -15.040
bonds (distance) P-C4' energy: -14.940
flat angles C4'-P-C4' energy: -13.596
flat angles P-C4'-P energy: -10.334
tors. eta vs tors. theta energy: -15.559
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -204.052388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.052388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.970307 (E_RNA)
where:
Base-Base interactions energy: -136.917
where: short stacking energy: -57.274
Base-Backbone interact. energy: -0.446
local terms energy: -68.608111
where:
bonds (distance) C4'-P energy: -13.300
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -17.290
flat angles P-C4'-P energy: -7.418
tors. eta vs tors. theta energy: -14.444
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -167.943215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.943215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.142488 (E_RNA)
where:
Base-Base interactions energy: -112.904
where: short stacking energy: -35.163
Base-Backbone interact. energy: 0.123
local terms energy: -56.361146
where:
bonds (distance) C4'-P energy: -7.034
bonds (distance) P-C4' energy: -16.649
flat angles C4'-P-C4' energy: -17.839
flat angles P-C4'-P energy: -9.276
tors. eta vs tors. theta energy: -5.563
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -199.938770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.938770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.748016 (E_RNA)
where:
Base-Base interactions energy: -137.911
where: short stacking energy: -51.341
Base-Backbone interact. energy: -0.623
local terms energy: -62.214584
where:
bonds (distance) C4'-P energy: -14.219
bonds (distance) P-C4' energy: -12.768
flat angles C4'-P-C4' energy: -12.729
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -11.550
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: 7, replica: 3
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -191.776671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.776671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.257587 (E_RNA)
where:
Base-Base interactions energy: -127.377
where: short stacking energy: -47.842
Base-Backbone interact. energy: -0.252
local terms energy: -64.628238
where:
bonds (distance) C4'-P energy: -12.836
bonds (distance) P-C4' energy: -17.625
flat angles C4'-P-C4' energy: -14.318
flat angles P-C4'-P energy: -8.506
tors. eta vs tors. theta energy: -11.342
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: 8, replica: 7
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -122.994424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.994424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.722013 (E_RNA)
where:
Base-Base interactions energy: -64.007
where: short stacking energy: -27.379
Base-Backbone interact. energy: 0.157
local terms energy: -65.872069
where:
bonds (distance) C4'-P energy: -10.877
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -15.439
flat angles P-C4'-P energy: -8.790
tors. eta vs tors. theta energy: -11.272
Dist. restrs. and SS energy: 6.728 (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: 8
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -231.002505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.002505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.829705 (E_RNA)
where:
Base-Base interactions energy: -151.318
where: short stacking energy: -67.595
Base-Backbone interact. energy: -0.380
local terms energy: -80.946172
where:
bonds (distance) C4'-P energy: -13.948
bonds (distance) P-C4' energy: -14.674
flat angles C4'-P-C4' energy: -18.755
flat angles P-C4'-P energy: -14.412
tors. eta vs tors. theta energy: -19.157
Dist. restrs. and SS energy: 0.827 (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: 2
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -209.458811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.458811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.894173 (E_RNA)
where:
Base-Base interactions energy: -140.176
where: short stacking energy: -54.526
Base-Backbone interact. energy: -0.594
local terms energy: -70.385118
where:
bonds (distance) C4'-P energy: -16.522
bonds (distance) P-C4' energy: -13.827
flat angles C4'-P-C4' energy: -15.967
flat angles P-C4'-P energy: -12.772
tors. eta vs tors. theta energy: -11.297
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -212.666271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.666271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.106544 (E_RNA)
where:
Base-Base interactions energy: -134.521
where: short stacking energy: -47.957
Base-Backbone interact. energy: -0.540
local terms energy: -78.045792
where:
bonds (distance) C4'-P energy: -14.740
bonds (distance) P-C4' energy: -19.064
flat angles C4'-P-C4' energy: -15.740
flat angles P-C4'-P energy: -12.702
tors. eta vs tors. theta energy: -15.799
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -211.083786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.083786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.421678 (E_RNA)
where:
Base-Base interactions energy: -134.893
where: short stacking energy: -53.546
Base-Backbone interact. energy: -0.358
local terms energy: -76.170444
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -15.579
flat angles C4'-P-C4' energy: -17.026
flat angles P-C4'-P energy: -10.371
tors. eta vs tors. theta energy: -16.393
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: 133
Temperature: 1.157143
Total energy: -169.174593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.174593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.862003 (E_RNA)
where:
Base-Base interactions energy: -110.577
where: short stacking energy: -37.454
Base-Backbone interact. energy: 0.674
local terms energy: -59.958094
where:
bonds (distance) C4'-P energy: -15.315
bonds (distance) P-C4' energy: -14.545
flat angles C4'-P-C4' energy: -11.877
flat angles P-C4'-P energy: -9.973
tors. eta vs tors. theta energy: -8.247
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -215.081660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.081660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.702497 (E_RNA)
where:
Base-Base interactions energy: -135.773
where: short stacking energy: -53.797
Base-Backbone interact. energy: -0.819
local terms energy: -79.111475
where:
bonds (distance) C4'-P energy: -18.711
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -15.844
flat angles P-C4'-P energy: -14.368
tors. eta vs tors. theta energy: -12.253
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: 3
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -194.304172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.304172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.110579 (E_RNA)
where:
Base-Base interactions energy: -123.032
where: short stacking energy: -47.827
Base-Backbone interact. energy: -0.285
local terms energy: -71.793323
where:
bonds (distance) C4'-P energy: -14.211
bonds (distance) P-C4' energy: -20.821
flat angles C4'-P-C4' energy: -16.881
flat angles P-C4'-P energy: -9.203
tors. eta vs tors. theta energy: -10.677
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: 8, replica: 7
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -128.051061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.051061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.667557 (E_RNA)
where:
Base-Base interactions energy: -93.110
where: short stacking energy: -38.577
Base-Backbone interact. energy: -0.464
local terms energy: -38.093491
where:
bonds (distance) C4'-P energy: -4.690
bonds (distance) P-C4' energy: -13.504
flat angles C4'-P-C4' energy: -9.015
flat angles P-C4'-P energy: -6.098
tors. eta vs tors. theta energy: -4.787
Dist. restrs. and SS energy: 3.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -221.769949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.769949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.863507 (E_RNA)
where:
Base-Base interactions energy: -143.098
where: short stacking energy: -62.414
Base-Backbone interact. energy: -0.441
local terms energy: -81.225864
where:
bonds (distance) C4'-P energy: -15.867
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -17.245
flat angles P-C4'-P energy: -12.705
tors. eta vs tors. theta energy: -17.009
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.901 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -206.588824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.588824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.685814 (E_RNA)
where:
Base-Base interactions energy: -136.366
where: short stacking energy: -57.878
Base-Backbone interact. energy: 0.214
local terms energy: -72.660824
where:
bonds (distance) C4'-P energy: -15.726
bonds (distance) P-C4' energy: -20.312
flat angles C4'-P-C4' energy: -17.442
flat angles P-C4'-P energy: -6.448
tors. eta vs tors. theta energy: -12.733
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -221.359363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.359363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.871447 (E_RNA)
where:
Base-Base interactions energy: -153.063
where: short stacking energy: -68.921
Base-Backbone interact. energy: -0.818
local terms energy: -68.946995
where:
bonds (distance) C4'-P energy: -10.704
bonds (distance) P-C4' energy: -15.230
flat angles C4'-P-C4' energy: -17.452
flat angles P-C4'-P energy: -7.603
tors. eta vs tors. theta energy: -17.958
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -197.100388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.100388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.733961 (E_RNA)
where:
Base-Base interactions energy: -119.443
where: short stacking energy: -45.127
Base-Backbone interact. energy: -0.889
local terms energy: -78.402098
where:
bonds (distance) C4'-P energy: -15.701
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -14.935
flat angles P-C4'-P energy: -15.635
tors. eta vs tors. theta energy: -12.832
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -207.017616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.017616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.277346 (E_RNA)
where:
Base-Base interactions energy: -136.949
where: short stacking energy: -49.779
Base-Backbone interact. energy: -0.531
local terms energy: -69.797270
where:
bonds (distance) C4'-P energy: -12.294
bonds (distance) P-C4' energy: -18.873
flat angles C4'-P-C4' energy: -18.697
flat angles P-C4'-P energy: -9.737
tors. eta vs tors. theta energy: -10.195
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: 6, replica: 4
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -181.483641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.483641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.133232 (E_RNA)
where:
Base-Base interactions energy: -110.792
where: short stacking energy: -43.711
Base-Backbone interact. energy: 0.687
local terms energy: -72.784345
where:
bonds (distance) C4'-P energy: -18.988
bonds (distance) P-C4' energy: -20.173
flat angles C4'-P-C4' energy: -14.039
flat angles P-C4'-P energy: -14.618
tors. eta vs tors. theta energy: -4.966
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -189.959459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.959459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.112225 (E_RNA)
where:
Base-Base interactions energy: -131.346
where: short stacking energy: -46.012
Base-Backbone interact. energy: -0.317
local terms energy: -60.158020
where:
bonds (distance) C4'-P energy: -12.775
bonds (distance) P-C4' energy: -19.707
flat angles C4'-P-C4' energy: -11.746
flat angles P-C4'-P energy: -2.213
tors. eta vs tors. theta energy: -13.716
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -105.543227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.543227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.728221 (E_RNA)
where:
Base-Base interactions energy: -68.628
where: short stacking energy: -20.900
Base-Backbone interact. energy: -0.228
local terms energy: -42.872592
where:
bonds (distance) C4'-P energy: -9.757
bonds (distance) P-C4' energy: -19.761
flat angles C4'-P-C4' energy: -4.945
flat angles P-C4'-P energy: -10.406
tors. eta vs tors. theta energy: 1.997
Dist. restrs. and SS energy: 6.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -228.339030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.339030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.597730 (E_RNA)
where:
Base-Base interactions energy: -146.076
where: short stacking energy: -60.581
Base-Backbone interact. energy: -0.613
local terms energy: -82.818764
where:
bonds (distance) C4'-P energy: -18.616
bonds (distance) P-C4' energy: -16.705
flat angles C4'-P-C4' energy: -17.177
flat angles P-C4'-P energy: -12.316
tors. eta vs tors. theta energy: -18.004
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -226.801556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.801556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.250604 (E_RNA)
where:
Base-Base interactions energy: -149.695
where: short stacking energy: -68.882
Base-Backbone interact. energy: -0.354
local terms energy: -78.419008
where:
bonds (distance) C4'-P energy: -15.883
bonds (distance) P-C4' energy: -19.222
flat angles C4'-P-C4' energy: -14.469
flat angles P-C4'-P energy: -11.985
tors. eta vs tors. theta energy: -16.861
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -205.082685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.082685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.155451 (E_RNA)
where:
Base-Base interactions energy: -135.783
where: short stacking energy: -56.310
Base-Backbone interact. energy: -0.584
local terms energy: -70.260118
where:
bonds (distance) C4'-P energy: -18.078
bonds (distance) P-C4' energy: -13.726
flat angles C4'-P-C4' energy: -14.239
flat angles P-C4'-P energy: -10.263
tors. eta vs tors. theta energy: -13.954
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -200.178200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.178200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.474831 (E_RNA)
where:
Base-Base interactions energy: -130.815
where: short stacking energy: -44.228
Base-Backbone interact. energy: -0.263
local terms energy: -69.397224
where:
bonds (distance) C4'-P energy: -15.722
bonds (distance) P-C4' energy: -19.333
flat angles C4'-P-C4' energy: -9.935
flat angles P-C4'-P energy: -13.234
tors. eta vs tors. theta energy: -11.173
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: 1
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -204.047955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.047955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.252095 (E_RNA)
where:
Base-Base interactions energy: -142.208
where: short stacking energy: -56.700
Base-Backbone interact. energy: 1.238
local terms energy: -63.282690
where:
bonds (distance) C4'-P energy: -12.513
bonds (distance) P-C4' energy: -12.817
flat angles C4'-P-C4' energy: -15.206
flat angles P-C4'-P energy: -8.083
tors. eta vs tors. theta energy: -14.664
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: 3
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -181.591903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.591903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.086208 (E_RNA)
where:
Base-Base interactions energy: -118.656
where: short stacking energy: -45.102
Base-Backbone interact. energy: -0.160
local terms energy: -63.270060
where:
bonds (distance) C4'-P energy: -11.611
bonds (distance) P-C4' energy: -15.836
flat angles C4'-P-C4' energy: -12.007
flat angles P-C4'-P energy: -10.668
tors. eta vs tors. theta energy: -13.148
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: 7, replica: 4
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -180.723606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.723606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.276474 (E_RNA)
where:
Base-Base interactions energy: -126.477
where: short stacking energy: -43.077
Base-Backbone interact. energy: -0.208
local terms energy: -54.591396
where:
bonds (distance) C4'-P energy: -10.518
bonds (distance) P-C4' energy: -17.338
flat angles C4'-P-C4' energy: -9.563
flat angles P-C4'-P energy: -10.796
tors. eta vs tors. theta energy: -6.377
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -71.396211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -71.396211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.335741 (E_RNA)
where:
Base-Base interactions energy: -44.085
where: short stacking energy: -12.940
Base-Backbone interact. energy: -0.226
local terms energy: -36.242864
where:
bonds (distance) C4'-P energy: -8.835
bonds (distance) P-C4' energy: -14.855
flat angles C4'-P-C4' energy: -11.132
flat angles P-C4'-P energy: -7.586
tors. eta vs tors. theta energy: 6.165
Dist. restrs. and SS energy: 8.940 (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: 6
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -225.400313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.400313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.620924 (E_RNA)
where:
Base-Base interactions energy: -150.733
where: short stacking energy: -66.254
Base-Backbone interact. energy: -0.294
local terms energy: -74.593977
where:
bonds (distance) C4'-P energy: -19.651
bonds (distance) P-C4' energy: -11.262
flat angles C4'-P-C4' energy: -13.336
flat angles P-C4'-P energy: -13.317
tors. eta vs tors. theta energy: -17.028
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: 2, replica: 8
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -221.343674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.343674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.415738 (E_RNA)
where:
Base-Base interactions energy: -150.391
where: short stacking energy: -60.114
Base-Backbone interact. energy: -0.338
local terms energy: -70.686682
where:
bonds (distance) C4'-P energy: -12.139
bonds (distance) P-C4' energy: -15.945
flat angles C4'-P-C4' energy: -16.335
flat angles P-C4'-P energy: -8.321
tors. eta vs tors. theta energy: -17.947
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -214.356786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.356786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.868376 (E_RNA)
where:
Base-Base interactions energy: -141.291
where: short stacking energy: -58.917
Base-Backbone interact. energy: -0.297
local terms energy: -73.280717
where:
bonds (distance) C4'-P energy: -15.089
bonds (distance) P-C4' energy: -16.137
flat angles C4'-P-C4' energy: -12.733
flat angles P-C4'-P energy: -14.441
tors. eta vs tors. theta energy: -14.882
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -196.874421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.874421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.144362 (E_RNA)
where:
Base-Base interactions energy: -127.170
where: short stacking energy: -48.324
Base-Backbone interact. energy: -0.430
local terms energy: -69.544378
where:
bonds (distance) C4'-P energy: -17.449
bonds (distance) P-C4' energy: -20.293
flat angles C4'-P-C4' energy: -10.715
flat angles P-C4'-P energy: -8.264
tors. eta vs tors. theta energy: -12.824
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -196.823358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.823358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.040628 (E_RNA)
where:
Base-Base interactions energy: -130.290
where: short stacking energy: -53.213
Base-Backbone interact. energy: -0.593
local terms energy: -66.158121
where:
bonds (distance) C4'-P energy: -17.510
bonds (distance) P-C4' energy: -11.922
flat angles C4'-P-C4' energy: -17.832
flat angles P-C4'-P energy: -6.598
tors. eta vs tors. theta energy: -12.296
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: 6, replica: 3
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -173.610748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.610748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.369367 (E_RNA)
where:
Base-Base interactions energy: -111.388
where: short stacking energy: -39.486
Base-Backbone interact. energy: 0.218
local terms energy: -63.199551
where:
bonds (distance) C4'-P energy: -13.324
bonds (distance) P-C4' energy: -17.664
flat angles C4'-P-C4' energy: -8.583
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -11.595
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -156.414566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.414566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.995214 (E_RNA)
where:
Base-Base interactions energy: -94.459
where: short stacking energy: -34.952
Base-Backbone interact. energy: -0.116
local terms energy: -62.420790
where:
bonds (distance) C4'-P energy: -16.105
bonds (distance) P-C4' energy: -17.248
flat angles C4'-P-C4' energy: -14.005
flat angles P-C4'-P energy: -5.218
tors. eta vs tors. theta energy: -9.845
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: 8, replica: 7
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -58.989694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -58.989694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -71.218684 (E_RNA)
where:
Base-Base interactions energy: -31.573
where: short stacking energy: -17.527
Base-Backbone interact. energy: 3.639
local terms energy: -43.285484
where:
bonds (distance) C4'-P energy: -15.159
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -2.375
flat angles P-C4'-P energy: -10.520
tors. eta vs tors. theta energy: 4.490
Dist. restrs. and SS energy: 12.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -231.056699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.056699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.279751 (E_RNA)
where:
Base-Base interactions energy: -157.757
where: short stacking energy: -64.681
Base-Backbone interact. energy: -0.352
local terms energy: -74.007640
where:
bonds (distance) C4'-P energy: -13.512
bonds (distance) P-C4' energy: -15.069
flat angles C4'-P-C4' energy: -17.897
flat angles P-C4'-P energy: -11.378
tors. eta vs tors. theta energy: -16.151
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -223.505609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.505609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.725579 (E_RNA)
where:
Base-Base interactions energy: -151.578
where: short stacking energy: -64.667
Base-Backbone interact. energy: -0.349
local terms energy: -71.798570
where:
bonds (distance) C4'-P energy: -14.740
bonds (distance) P-C4' energy: -14.746
flat angles C4'-P-C4' energy: -16.773
flat angles P-C4'-P energy: -11.307
tors. eta vs tors. theta energy: -14.232
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -219.130855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.130855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.167751 (E_RNA)
where:
Base-Base interactions energy: -146.793
where: short stacking energy: -63.755
Base-Backbone interact. energy: -0.409
local terms energy: -71.965694
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -10.682
flat angles C4'-P-C4' energy: -11.444
flat angles P-C4'-P energy: -15.227
tors. eta vs tors. theta energy: -20.505
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -199.417395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.417395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.448748 (E_RNA)
where:
Base-Base interactions energy: -130.380
where: short stacking energy: -48.781
Base-Backbone interact. energy: -0.767
local terms energy: -68.302188
where:
bonds (distance) C4'-P energy: -10.173
bonds (distance) P-C4' energy: -17.816
flat angles C4'-P-C4' energy: -16.704
flat angles P-C4'-P energy: -9.016
tors. eta vs tors. theta energy: -14.594
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: 5, replica: 2
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -176.074793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.074793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.969298 (E_RNA)
where:
Base-Base interactions energy: -107.852
where: short stacking energy: -44.373
Base-Backbone interact. energy: -0.484
local terms energy: -70.295819
where:
bonds (distance) C4'-P energy: -17.890
bonds (distance) P-C4' energy: -15.039
flat angles C4'-P-C4' energy: -16.566
flat angles P-C4'-P energy: -9.368
tors. eta vs tors. theta energy: -11.433
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -160.079691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.079691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.766839 (E_RNA)
where:
Base-Base interactions energy: -103.957
where: short stacking energy: -39.684
Base-Backbone interact. energy: -0.488
local terms energy: -57.322447
where:
bonds (distance) C4'-P energy: -9.408
bonds (distance) P-C4' energy: -16.519
flat angles C4'-P-C4' energy: -11.936
flat angles P-C4'-P energy: -10.067
tors. eta vs tors. theta energy: -9.391
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -171.276310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.276310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.154186 (E_RNA)
where:
Base-Base interactions energy: -104.545
where: short stacking energy: -37.240
Base-Backbone interact. energy: 0.291
local terms energy: -68.945355
where:
bonds (distance) C4'-P energy: -18.537
bonds (distance) P-C4' energy: -16.285
flat angles C4'-P-C4' energy: -11.648
flat angles P-C4'-P energy: -9.556
tors. eta vs tors. theta energy: -12.920
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -52.006057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -52.006057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -64.166764 (E_RNA)
where:
Base-Base interactions energy: -30.914
where: short stacking energy: -8.884
Base-Backbone interact. energy: -0.561
local terms energy: -32.691263
where:
bonds (distance) C4'-P energy: -6.511
bonds (distance) P-C4' energy: -16.327
flat angles C4'-P-C4' energy: -9.303
flat angles P-C4'-P energy: -6.008
tors. eta vs tors. theta energy: 5.458
Dist. restrs. and SS energy: 12.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -229.200195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.200195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.957436 (E_RNA)
where:
Base-Base interactions energy: -149.279
where: short stacking energy: -62.049
Base-Backbone interact. energy: -0.351
local terms energy: -80.610908
where:
bonds (distance) C4'-P energy: -15.684
bonds (distance) P-C4' energy: -17.980
flat angles C4'-P-C4' energy: -19.338
flat angles P-C4'-P energy: -9.675
tors. eta vs tors. theta energy: -17.933
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -217.717550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.717550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.183494 (E_RNA)
where:
Base-Base interactions energy: -151.248
where: short stacking energy: -65.329
Base-Backbone interact. energy: -0.430
local terms energy: -66.504949
where:
bonds (distance) C4'-P energy: -18.863
bonds (distance) P-C4' energy: -10.694
flat angles C4'-P-C4' energy: -14.417
flat angles P-C4'-P energy: -8.281
tors. eta vs tors. theta energy: -14.250
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -212.100310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.100310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.361892 (E_RNA)
where:
Base-Base interactions energy: -139.328
where: short stacking energy: -55.533
Base-Backbone interact. energy: -0.379
local terms energy: -72.654922
where:
bonds (distance) C4'-P energy: -14.922
bonds (distance) P-C4' energy: -12.594
flat angles C4'-P-C4' energy: -16.434
flat angles P-C4'-P energy: -10.316
tors. eta vs tors. theta energy: -18.389
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -208.051847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.051847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.155077 (E_RNA)
where:
Base-Base interactions energy: -146.717
where: short stacking energy: -62.325
Base-Backbone interact. energy: 0.327
local terms energy: -61.765662
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -16.389
flat angles C4'-P-C4' energy: -12.229
flat angles P-C4'-P energy: -5.500
tors. eta vs tors. theta energy: -13.422
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: 2
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -165.569115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.569115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.275828 (E_RNA)
where:
Base-Base interactions energy: -105.108
where: short stacking energy: -41.988
Base-Backbone interact. energy: -0.088
local terms energy: -61.080166
where:
bonds (distance) C4'-P energy: -14.161
bonds (distance) P-C4' energy: -15.015
flat angles C4'-P-C4' energy: -10.834
flat angles P-C4'-P energy: -10.385
tors. eta vs tors. theta energy: -10.684
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: 6, replica: 3
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -154.485880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.485880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.526752 (E_RNA)
where:
Base-Base interactions energy: -95.166
where: short stacking energy: -37.745
Base-Backbone interact. energy: 2.029
local terms energy: -66.390242
where:
bonds (distance) C4'-P energy: -15.927
bonds (distance) P-C4' energy: -17.110
flat angles C4'-P-C4' energy: -18.163
flat angles P-C4'-P energy: -9.415
tors. eta vs tors. theta energy: -5.774
Dist. restrs. and SS energy: 5.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -190.689878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.689878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.171302 (E_RNA)
where:
Base-Base interactions energy: -129.487
where: short stacking energy: -50.636
Base-Backbone interact. energy: -0.181
local terms energy: -62.243021
where:
bonds (distance) C4'-P energy: -13.900
bonds (distance) P-C4' energy: -16.772
flat angles C4'-P-C4' energy: -11.806
flat angles P-C4'-P energy: -7.000
tors. eta vs tors. theta energy: -12.766
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -72.429533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.429533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.359012 (E_RNA)
where:
Base-Base interactions energy: -45.533
where: short stacking energy: -21.914
Base-Backbone interact. energy: -1.020
local terms energy: -36.958021
where:
bonds (distance) C4'-P energy: -7.358
bonds (distance) P-C4' energy: -15.145
flat angles C4'-P-C4' energy: -11.290
flat angles P-C4'-P energy: -2.534
tors. eta vs tors. theta energy: -0.631
Dist. restrs. and SS energy: 10.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -224.126906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.126906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.470018 (E_RNA)
where:
Base-Base interactions energy: -150.344
where: short stacking energy: -66.833
Base-Backbone interact. energy: -0.431
local terms energy: -73.694930
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -19.774
flat angles C4'-P-C4' energy: -15.119
flat angles P-C4'-P energy: -7.397
tors. eta vs tors. theta energy: -13.571
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: 2, replica: 5
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -219.113818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.113818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.631341 (E_RNA)
where:
Base-Base interactions energy: -148.691
where: short stacking energy: -60.260
Base-Backbone interact. energy: -0.570
local terms energy: -70.370291
where:
bonds (distance) C4'-P energy: -16.898
bonds (distance) P-C4' energy: -18.360
flat angles C4'-P-C4' energy: -13.670
flat angles P-C4'-P energy: -11.065
tors. eta vs tors. theta energy: -10.378
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: 3, replica: 8
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -212.474478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.474478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.587313 (E_RNA)
where:
Base-Base interactions energy: -141.289
where: short stacking energy: -54.857
Base-Backbone interact. energy: -0.779
local terms energy: -70.520147
where:
bonds (distance) C4'-P energy: -11.067
bonds (distance) P-C4' energy: -16.637
flat angles C4'-P-C4' energy: -17.207
flat angles P-C4'-P energy: -12.390
tors. eta vs tors. theta energy: -13.219
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: 1
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -198.788466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.788466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.169008 (E_RNA)
where:
Base-Base interactions energy: -137.075
where: short stacking energy: -46.122
Base-Backbone interact. energy: -1.080
local terms energy: -61.013860
where:
bonds (distance) C4'-P energy: -19.697
bonds (distance) P-C4' energy: -7.192
flat angles C4'-P-C4' energy: -12.008
flat angles P-C4'-P energy: -7.723
tors. eta vs tors. theta energy: -14.394
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -182.443337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.443337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.451921 (E_RNA)
where:
Base-Base interactions energy: -129.170
where: short stacking energy: -60.380
Base-Backbone interact. energy: -0.159
local terms energy: -55.122277
where:
bonds (distance) C4'-P energy: -6.540
bonds (distance) P-C4' energy: -14.756
flat angles C4'-P-C4' energy: -12.997
flat angles P-C4'-P energy: -9.048
tors. eta vs tors. theta energy: -11.781
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -207.050860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.050860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.167248 (E_RNA)
where:
Base-Base interactions energy: -130.084
where: short stacking energy: -51.751
Base-Backbone interact. energy: -0.322
local terms energy: -77.392265
where:
bonds (distance) C4'-P energy: -15.830
bonds (distance) P-C4' energy: -18.397
flat angles C4'-P-C4' energy: -18.471
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -10.834
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -149.234937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.234937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.152028 (E_RNA)
where:
Base-Base interactions energy: -104.711
where: short stacking energy: -44.104
Base-Backbone interact. energy: -0.278
local terms energy: -46.162313
where:
bonds (distance) C4'-P energy: -11.896
bonds (distance) P-C4' energy: -11.561
flat angles C4'-P-C4' energy: -7.046
flat angles P-C4'-P energy: -3.440
tors. eta vs tors. theta energy: -12.220
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -72.761517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.761517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.482517 (E_RNA)
where:
Base-Base interactions energy: -45.647
where: short stacking energy: -24.210
Base-Backbone interact. energy: 2.398
local terms energy: -43.233768
where:
bonds (distance) C4'-P energy: -13.013
bonds (distance) P-C4' energy: -12.206
flat angles C4'-P-C4' energy: -11.572
flat angles P-C4'-P energy: -3.485
tors. eta vs tors. theta energy: -2.958
Dist. restrs. and SS energy: 13.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -218.108883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.108883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.736850 (E_RNA)
where:
Base-Base interactions energy: -142.350
where: short stacking energy: -62.187
Base-Backbone interact. energy: -0.259
local terms energy: -77.981849
where:
bonds (distance) C4'-P energy: -16.861
bonds (distance) P-C4' energy: -18.554
flat angles C4'-P-C4' energy: -17.132
flat angles P-C4'-P energy: -10.509
tors. eta vs tors. theta energy: -14.927
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -217.865067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.865067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.001897 (E_RNA)
where:
Base-Base interactions energy: -148.578
where: short stacking energy: -54.303
Base-Backbone interact. energy: -0.418
local terms energy: -69.005804
where:
bonds (distance) C4'-P energy: -11.932
bonds (distance) P-C4' energy: -16.342
flat angles C4'-P-C4' energy: -15.030
flat angles P-C4'-P energy: -12.404
tors. eta vs tors. theta energy: -13.297
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -209.154382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.154382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.178100 (E_RNA)
where:
Base-Base interactions energy: -137.916
where: short stacking energy: -56.750
Base-Backbone interact. energy: -0.299
local terms energy: -70.962468
where:
bonds (distance) C4'-P energy: -14.480
bonds (distance) P-C4' energy: -19.912
flat angles C4'-P-C4' energy: -14.085
flat angles P-C4'-P energy: -9.891
tors. eta vs tors. theta energy: -12.595
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: 4, replica: 1
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -195.520038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.520038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.067933 (E_RNA)
where:
Base-Base interactions energy: -138.590
where: short stacking energy: -51.328
Base-Backbone interact. energy: 0.302
local terms energy: -57.779907
where:
bonds (distance) C4'-P energy: -17.663
bonds (distance) P-C4' energy: -10.552
flat angles C4'-P-C4' energy: -6.862
flat angles P-C4'-P energy: -9.644
tors. eta vs tors. theta energy: -13.059
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: 5, replica: 4
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -194.549111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.549111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.594270 (E_RNA)
where:
Base-Base interactions energy: -122.911
where: short stacking energy: -51.153
Base-Backbone interact. energy: -0.611
local terms energy: -72.071752
where:
bonds (distance) C4'-P energy: -10.143
bonds (distance) P-C4' energy: -18.763
flat angles C4'-P-C4' energy: -18.809
flat angles P-C4'-P energy: -9.882
tors. eta vs tors. theta energy: -14.475
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: 140
Temperature: 1.221429
Total energy: -185.037131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.037131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.685610 (E_RNA)
where:
Base-Base interactions energy: -125.214
where: short stacking energy: -53.846
Base-Backbone interact. energy: -0.209
local terms energy: -61.262976
where:
bonds (distance) C4'-P energy: -9.996
bonds (distance) P-C4' energy: -11.832
flat angles C4'-P-C4' energy: -16.606
flat angles P-C4'-P energy: -13.642
tors. eta vs tors. theta energy: -9.186
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: 3
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -172.906547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.906547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.973251 (E_RNA)
where:
Base-Base interactions energy: -105.934
where: short stacking energy: -43.635
Base-Backbone interact. energy: -0.437
local terms energy: -67.601544
where:
bonds (distance) C4'-P energy: -14.181
bonds (distance) P-C4' energy: -15.432
flat angles C4'-P-C4' energy: -14.560
flat angles P-C4'-P energy: -11.407
tors. eta vs tors. theta energy: -12.021
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -85.414675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.414675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.296924 (E_RNA)
where:
Base-Base interactions energy: -50.139
where: short stacking energy: -12.642
Base-Backbone interact. energy: -0.532
local terms energy: -43.625343
where:
bonds (distance) C4'-P energy: -10.595
bonds (distance) P-C4' energy: -17.055
flat angles C4'-P-C4' energy: -9.265
flat angles P-C4'-P energy: -10.384
tors. eta vs tors. theta energy: 3.674
Dist. restrs. and SS energy: 8.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -235.800579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.800579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.302218 (E_RNA)
where:
Base-Base interactions energy: -162.581
where: short stacking energy: -76.931
Base-Backbone interact. energy: -0.646
local terms energy: -73.075026
where:
bonds (distance) C4'-P energy: -14.178
bonds (distance) P-C4' energy: -15.634
flat angles C4'-P-C4' energy: -14.509
flat angles P-C4'-P energy: -10.409
tors. eta vs tors. theta energy: -18.345
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -223.517700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.517700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.853435 (E_RNA)
where:
Base-Base interactions energy: -152.351
where: short stacking energy: -66.819
Base-Backbone interact. energy: -0.353
local terms energy: -71.149024
where:
bonds (distance) C4'-P energy: -14.116
bonds (distance) P-C4' energy: -14.066
flat angles C4'-P-C4' energy: -18.400
flat angles P-C4'-P energy: -13.153
tors. eta vs tors. theta energy: -11.414
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: 3, replica: 8
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -203.845807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.845807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.943466 (E_RNA)
where:
Base-Base interactions energy: -135.795
where: short stacking energy: -53.657
Base-Backbone interact. energy: -0.128
local terms energy: -69.506267
where:
bonds (distance) C4'-P energy: -13.093
bonds (distance) P-C4' energy: -17.133
flat angles C4'-P-C4' energy: -17.196
flat angles P-C4'-P energy: -9.580
tors. eta vs tors. theta energy: -12.504
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -203.678868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.678868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.852809 (E_RNA)
where:
Base-Base interactions energy: -134.750
where: short stacking energy: -51.942
Base-Backbone interact. energy: -0.965
local terms energy: -68.137477
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -14.669
flat angles C4'-P-C4' energy: -10.386
flat angles P-C4'-P energy: -11.654
tors. eta vs tors. theta energy: -13.923
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -181.393686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.393686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.840499 (E_RNA)
where:
Base-Base interactions energy: -115.318
where: short stacking energy: -40.377
Base-Backbone interact. energy: -0.344
local terms energy: -67.997661
where:
bonds (distance) C4'-P energy: -16.237
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -15.521
flat angles P-C4'-P energy: -12.406
tors. eta vs tors. theta energy: -6.963
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -186.399951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.399951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.863057 (E_RNA)
where:
Base-Base interactions energy: -129.468
where: short stacking energy: -50.260
Base-Backbone interact. energy: -0.963
local terms energy: -56.431700
where:
bonds (distance) C4'-P energy: -9.413
bonds (distance) P-C4' energy: -14.821
flat angles C4'-P-C4' energy: -13.502
flat angles P-C4'-P energy: -7.616
tors. eta vs tors. theta energy: -11.080
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -156.585532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.585532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.637836 (E_RNA)
where:
Base-Base interactions energy: -117.227
where: short stacking energy: -46.491
Base-Backbone interact. energy: 0.379
local terms energy: -46.789809
where:
bonds (distance) C4'-P energy: -12.364
bonds (distance) P-C4' energy: -11.848
flat angles C4'-P-C4' energy: -12.648
flat angles P-C4'-P energy: -0.632
tors. eta vs tors. theta energy: -9.297
Dist. restrs. and SS energy: 7.052 (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: 7
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -111.347132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.347132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.223212 (E_RNA)
where:
Base-Base interactions energy: -79.967
where: short stacking energy: -23.968
Base-Backbone interact. energy: -0.447
local terms energy: -34.808992
where:
bonds (distance) C4'-P energy: -12.311
bonds (distance) P-C4' energy: -11.931
flat angles C4'-P-C4' energy: -9.925
flat angles P-C4'-P energy: -3.803
tors. eta vs tors. theta energy: 3.162
Dist. restrs. and SS energy: 3.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -224.767940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.767940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.014815 (E_RNA)
where:
Base-Base interactions energy: -151.187
where: short stacking energy: -65.619
Base-Backbone interact. energy: -0.366
local terms energy: -73.461226
where:
bonds (distance) C4'-P energy: -15.793
bonds (distance) P-C4' energy: -14.943
flat angles C4'-P-C4' energy: -17.545
flat angles P-C4'-P energy: -14.272
tors. eta vs tors. theta energy: -10.908
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: 6
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -230.745371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.745371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.926090 (E_RNA)
where:
Base-Base interactions energy: -151.604
where: short stacking energy: -67.952
Base-Backbone interact. energy: 0.368
local terms energy: -79.723348
where:
bonds (distance) C4'-P energy: -14.872
bonds (distance) P-C4' energy: -15.220
flat angles C4'-P-C4' energy: -18.590
flat angles P-C4'-P energy: -14.099
tors. eta vs tors. theta energy: -16.942
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -202.901047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.901047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.069171 (E_RNA)
where:
Base-Base interactions energy: -134.765
where: short stacking energy: -54.802
Base-Backbone interact. energy: -0.824
local terms energy: -67.480330
where:
bonds (distance) C4'-P energy: -17.085
bonds (distance) P-C4' energy: -12.182
flat angles C4'-P-C4' energy: -10.975
flat angles P-C4'-P energy: -12.884
tors. eta vs tors. theta energy: -14.354
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -215.458062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.458062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.597599 (E_RNA)
where:
Base-Base interactions energy: -138.040
where: short stacking energy: -54.092
Base-Backbone interact. energy: -0.020
local terms energy: -77.537885
where:
bonds (distance) C4'-P energy: -13.565
bonds (distance) P-C4' energy: -17.248
flat angles C4'-P-C4' energy: -15.840
flat angles P-C4'-P energy: -13.335
tors. eta vs tors. theta energy: -17.548
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: 4
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -195.273548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.273548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.082117 (E_RNA)
where:
Base-Base interactions energy: -122.705
where: short stacking energy: -44.065
Base-Backbone interact. energy: -0.327
local terms energy: -73.878049
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -14.502
flat angles P-C4'-P energy: -11.028
tors. eta vs tors. theta energy: -10.467
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -190.401303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.401303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.145442 (E_RNA)
where:
Base-Base interactions energy: -114.512
where: short stacking energy: -45.197
Base-Backbone interact. energy: -0.515
local terms energy: -76.285257
where:
bonds (distance) C4'-P energy: -19.377
bonds (distance) P-C4' energy: -17.970
flat angles C4'-P-C4' energy: -13.962
flat angles P-C4'-P energy: -13.139
tors. eta vs tors. theta energy: -11.837
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -147.913488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.913488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.437912 (E_RNA)
where:
Base-Base interactions energy: -106.322
where: short stacking energy: -37.403
Base-Backbone interact. energy: 0.046
local terms energy: -49.279916
where:
bonds (distance) C4'-P energy: -12.285
bonds (distance) P-C4' energy: -10.900
flat angles C4'-P-C4' energy: -11.545
flat angles P-C4'-P energy: -4.560
tors. eta vs tors. theta energy: -9.990
Dist. restrs. and SS energy: 7.524 (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: 7
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -82.194693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.194693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.710870 (E_RNA)
where:
Base-Base interactions energy: -60.422
where: short stacking energy: -11.686
Base-Backbone interact. energy: 1.572
local terms energy: -34.860301
where:
bonds (distance) C4'-P energy: -15.669
bonds (distance) P-C4' energy: -10.192
flat angles C4'-P-C4' energy: -11.595
flat angles P-C4'-P energy: -6.166
tors. eta vs tors. theta energy: 8.761
Dist. restrs. and SS energy: 11.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -230.216134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.216134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.460478 (E_RNA)
where:
Base-Base interactions energy: -149.820
where: short stacking energy: -68.047
Base-Backbone interact. energy: -0.709
local terms energy: -79.931651
where:
bonds (distance) C4'-P energy: -18.230
bonds (distance) P-C4' energy: -18.300
flat angles C4'-P-C4' energy: -13.777
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -15.956
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: 6
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -234.584420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.584420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.677851 (E_RNA)
where:
Base-Base interactions energy: -151.017
where: short stacking energy: -69.017
Base-Backbone interact. energy: -0.450
local terms energy: -83.210318
where:
bonds (distance) C4'-P energy: -18.036
bonds (distance) P-C4' energy: -17.507
flat angles C4'-P-C4' energy: -16.182
flat angles P-C4'-P energy: -13.482
tors. eta vs tors. theta energy: -18.004
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -204.653426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.653426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.267057 (E_RNA)
where:
Base-Base interactions energy: -138.548
where: short stacking energy: -57.566
Base-Backbone interact. energy: -0.567
local terms energy: -66.151462
where:
bonds (distance) C4'-P energy: -12.675
bonds (distance) P-C4' energy: -12.693
flat angles C4'-P-C4' energy: -13.651
flat angles P-C4'-P energy: -13.265
tors. eta vs tors. theta energy: -13.868
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -220.887753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.887753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.374363 (E_RNA)
where:
Base-Base interactions energy: -147.704
where: short stacking energy: -65.242
Base-Backbone interact. energy: -0.406
local terms energy: -73.295517
where:
bonds (distance) C4'-P energy: -17.150
bonds (distance) P-C4' energy: -16.751
flat angles C4'-P-C4' energy: -14.555
flat angles P-C4'-P energy: -9.818
tors. eta vs tors. theta energy: -15.022
Dist. restrs. and SS energy: 0.487 (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: 4
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -175.910816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.910816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.962925 (E_RNA)
where:
Base-Base interactions energy: -111.253
where: short stacking energy: -48.694
Base-Backbone interact. energy: -0.036
local terms energy: -66.727720
where:
bonds (distance) C4'-P energy: -15.043
bonds (distance) P-C4' energy: -18.308
flat angles C4'-P-C4' energy: -16.293
flat angles P-C4'-P energy: -8.741
tors. eta vs tors. theta energy: -8.342
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -165.811699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.811699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.551186 (E_RNA)
where:
Base-Base interactions energy: -115.196
where: short stacking energy: -44.611
Base-Backbone interact. energy: 0.336
local terms energy: -54.360905
where:
bonds (distance) C4'-P energy: -7.006
bonds (distance) P-C4' energy: -14.452
flat angles C4'-P-C4' energy: -12.695
flat angles P-C4'-P energy: -4.929
tors. eta vs tors. theta energy: -15.280
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -167.980012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.980012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.040105 (E_RNA)
where:
Base-Base interactions energy: -108.512
where: short stacking energy: -39.588
Base-Backbone interact. energy: -0.379
local terms energy: -64.448851
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -15.706
flat angles C4'-P-C4' energy: -13.388
flat angles P-C4'-P energy: -11.381
tors. eta vs tors. theta energy: -7.127
Dist. restrs. and SS energy: 5.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -103.876184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.876184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.999010 (E_RNA)
where:
Base-Base interactions energy: -61.686
where: short stacking energy: -22.288
Base-Backbone interact. energy: -0.544
local terms energy: -59.274028
where:
bonds (distance) C4'-P energy: -10.422
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -16.531
flat angles P-C4'-P energy: -11.515
tors. eta vs tors. theta energy: -3.635
Dist. restrs. and SS energy: 15.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -231.055498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.055498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.589393 (E_RNA)
where:
Base-Base interactions energy: -153.292
where: short stacking energy: -66.207
Base-Backbone interact. energy: -0.162
local terms energy: -78.136011
where:
bonds (distance) C4'-P energy: -16.661
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -12.311
flat angles P-C4'-P energy: -15.371
tors. eta vs tors. theta energy: -14.735
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -208.843720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.843720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.019780 (E_RNA)
where:
Base-Base interactions energy: -138.418
where: short stacking energy: -55.490
Base-Backbone interact. energy: -0.357
local terms energy: -70.674556
where:
bonds (distance) C4'-P energy: -11.850
bonds (distance) P-C4' energy: -16.103
flat angles C4'-P-C4' energy: -21.349
flat angles P-C4'-P energy: -11.529
tors. eta vs tors. theta energy: -9.845
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -210.953470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.953470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.316292 (E_RNA)
where:
Base-Base interactions energy: -138.221
where: short stacking energy: -55.852
Base-Backbone interact. energy: -0.541
local terms energy: -72.554584
where:
bonds (distance) C4'-P energy: -10.965
bonds (distance) P-C4' energy: -19.411
flat angles C4'-P-C4' energy: -16.550
flat angles P-C4'-P energy: -12.052
tors. eta vs tors. theta energy: -13.577
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: 1
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -216.809053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.809053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.864330 (E_RNA)
where:
Base-Base interactions energy: -139.000
where: short stacking energy: -57.007
Base-Backbone interact. energy: -0.791
local terms energy: -77.072921
where:
bonds (distance) C4'-P energy: -15.561
bonds (distance) P-C4' energy: -18.075
flat angles C4'-P-C4' energy: -16.373
flat angles P-C4'-P energy: -9.339
tors. eta vs tors. theta energy: -17.725
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -181.440356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.440356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.593517 (E_RNA)
where:
Base-Base interactions energy: -116.578
where: short stacking energy: -42.140
Base-Backbone interact. energy: -0.641
local terms energy: -65.375356
where:
bonds (distance) C4'-P energy: -13.929
bonds (distance) P-C4' energy: -17.485
flat angles C4'-P-C4' energy: -10.930
flat angles P-C4'-P energy: -7.885
tors. eta vs tors. theta energy: -15.147
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -174.272922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.272922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.347230 (E_RNA)
where:
Base-Base interactions energy: -125.920
where: short stacking energy: -42.161
Base-Backbone interact. energy: -0.151
local terms energy: -50.463796
where:
bonds (distance) C4'-P energy: -13.038
bonds (distance) P-C4' energy: -17.411
flat angles C4'-P-C4' energy: -5.263
flat angles P-C4'-P energy: -12.055
tors. eta vs tors. theta energy: -2.697
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -148.605967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.605967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.066037 (E_RNA)
where:
Base-Base interactions energy: -96.799
where: short stacking energy: -39.598
Base-Backbone interact. energy: 1.184
local terms energy: -60.450485
where:
bonds (distance) C4'-P energy: -14.852
bonds (distance) P-C4' energy: -13.725
flat angles C4'-P-C4' energy: -12.562
flat angles P-C4'-P energy: -12.816
tors. eta vs tors. theta energy: -6.495
Dist. restrs. and SS energy: 7.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -119.442923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.442923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.326063 (E_RNA)
where:
Base-Base interactions energy: -66.178
where: short stacking energy: -26.284
Base-Backbone interact. energy: -0.046
local terms energy: -57.289342
where:
bonds (distance) C4'-P energy: -15.660
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -12.755
flat angles P-C4'-P energy: -8.050
tors. eta vs tors. theta energy: -1.985
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -225.517473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.517473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.706325 (E_RNA)
where:
Base-Base interactions energy: -146.624
where: short stacking energy: -60.089
Base-Backbone interact. energy: -0.575
local terms energy: -78.507281
where:
bonds (distance) C4'-P energy: -15.734
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -16.238
flat angles P-C4'-P energy: -11.226
tors. eta vs tors. theta energy: -16.786
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: 145
Temperature: 0.964286
Total energy: -210.535132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.535132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.719435 (E_RNA)
where:
Base-Base interactions energy: -141.130
where: short stacking energy: -55.806
Base-Backbone interact. energy: -0.496
local terms energy: -69.093247
where:
bonds (distance) C4'-P energy: -12.265
bonds (distance) P-C4' energy: -17.975
flat angles C4'-P-C4' energy: -19.339
flat angles P-C4'-P energy: -6.515
tors. eta vs tors. theta energy: -12.999
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: 6
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -205.766422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.766422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.868338 (E_RNA)
where:
Base-Base interactions energy: -133.935
where: short stacking energy: -53.937
Base-Backbone interact. energy: -0.561
local terms energy: -71.502807
where:
bonds (distance) C4'-P energy: -16.046
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -15.674
flat angles P-C4'-P energy: -10.479
tors. eta vs tors. theta energy: -11.275
Dist. restrs. and SS energy: 0.102 (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: 145
Temperature: 1.092857
Total energy: -206.002820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.002820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.207640 (E_RNA)
where:
Base-Base interactions energy: -130.309
where: short stacking energy: -51.571
Base-Backbone interact. energy: -0.330
local terms energy: -75.567967
where:
bonds (distance) C4'-P energy: -15.167
bonds (distance) P-C4' energy: -12.116
flat angles C4'-P-C4' energy: -19.179
flat angles P-C4'-P energy: -14.675
tors. eta vs tors. theta energy: -14.431
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: 145
Temperature: 1.157143
Total energy: -193.871369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.871369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.249015 (E_RNA)
where:
Base-Base interactions energy: -123.871
where: short stacking energy: -47.366
Base-Backbone interact. energy: 1.108
local terms energy: -71.485693
where:
bonds (distance) C4'-P energy: -12.311
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -15.096
flat angles P-C4'-P energy: -10.508
tors. eta vs tors. theta energy: -14.498
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: 2
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -161.608578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.608578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.568776 (E_RNA)
where:
Base-Base interactions energy: -102.072
where: short stacking energy: -35.961
Base-Backbone interact. energy: -0.447
local terms energy: -61.071645
where:
bonds (distance) C4'-P energy: -16.899
bonds (distance) P-C4' energy: -19.428
flat angles C4'-P-C4' energy: -10.705
flat angles P-C4'-P energy: -10.139
tors. eta vs tors. theta energy: -3.901
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -163.475758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.475758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.469938 (E_RNA)
where:
Base-Base interactions energy: -106.718
where: short stacking energy: -41.845
Base-Backbone interact. energy: -0.199
local terms energy: -58.412112
where:
bonds (distance) C4'-P energy: -11.866
bonds (distance) P-C4' energy: -8.196
flat angles C4'-P-C4' energy: -14.843
flat angles P-C4'-P energy: -13.428
tors. eta vs tors. theta energy: -10.078
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -117.695822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.695822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.309590 (E_RNA)
where:
Base-Base interactions energy: -79.352
where: short stacking energy: -20.532
Base-Backbone interact. energy: -0.134
local terms energy: -40.822985
where:
bonds (distance) C4'-P energy: -7.815
bonds (distance) P-C4' energy: -12.629
flat angles C4'-P-C4' energy: -10.566
flat angles P-C4'-P energy: -6.103
tors. eta vs tors. theta energy: -3.710
Dist. restrs. and SS energy: 2.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -215.835530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.835530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.957002 (E_RNA)
where:
Base-Base interactions energy: -140.183
where: short stacking energy: -50.953
Base-Backbone interact. energy: -0.631
local terms energy: -75.142967
where:
bonds (distance) C4'-P energy: -20.623
bonds (distance) P-C4' energy: -15.950
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -13.943
tors. eta vs tors. theta energy: -7.346
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: 146
Temperature: 0.964286
Total energy: -218.298645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.298645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.576736 (E_RNA)
where:
Base-Base interactions energy: -148.625
where: short stacking energy: -65.779
Base-Backbone interact. energy: -0.545
local terms energy: -69.407338
where:
bonds (distance) C4'-P energy: -17.451
bonds (distance) P-C4' energy: -5.620
flat angles C4'-P-C4' energy: -19.276
flat angles P-C4'-P energy: -11.364
tors. eta vs tors. theta energy: -15.696
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -206.400803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.400803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.986448 (E_RNA)
where:
Base-Base interactions energy: -134.190
where: short stacking energy: -55.344
Base-Backbone interact. energy: -0.399
local terms energy: -72.585677
where:
bonds (distance) C4'-P energy: -15.034
bonds (distance) P-C4' energy: -18.591
flat angles C4'-P-C4' energy: -13.195
flat angles P-C4'-P energy: -10.612
tors. eta vs tors. theta energy: -15.153
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -207.210185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.210185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.509684 (E_RNA)
where:
Base-Base interactions energy: -140.755
where: short stacking energy: -52.770
Base-Backbone interact. energy: -1.102
local terms energy: -65.652198
where:
bonds (distance) C4'-P energy: -12.324
bonds (distance) P-C4' energy: -13.834
flat angles C4'-P-C4' energy: -16.403
flat angles P-C4'-P energy: -8.948
tors. eta vs tors. theta energy: -14.143
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: 2
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -172.641908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.641908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.067164 (E_RNA)
where:
Base-Base interactions energy: -123.931
where: short stacking energy: -43.217
Base-Backbone interact. energy: -0.180
local terms energy: -48.955861
where:
bonds (distance) C4'-P energy: -9.817
bonds (distance) P-C4' energy: -15.404
flat angles C4'-P-C4' energy: -13.252
flat angles P-C4'-P energy: -5.077
tors. eta vs tors. theta energy: -5.406
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -184.512625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.512625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.248582 (E_RNA)
where:
Base-Base interactions energy: -127.504
where: short stacking energy: -46.999
Base-Backbone interact. energy: -0.487
local terms energy: -57.258407
where:
bonds (distance) C4'-P energy: -14.060
bonds (distance) P-C4' energy: -8.389
flat angles C4'-P-C4' energy: -14.478
flat angles P-C4'-P energy: -5.963
tors. eta vs tors. theta energy: -14.367
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -170.285032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.285032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.085418 (E_RNA)
where:
Base-Base interactions energy: -103.804
where: short stacking energy: -35.138
Base-Backbone interact. energy: -0.670
local terms energy: -67.158952
where:
bonds (distance) C4'-P energy: -18.720
bonds (distance) P-C4' energy: -17.405
flat angles C4'-P-C4' energy: -11.393
flat angles P-C4'-P energy: -11.073
tors. eta vs tors. theta energy: -8.568
Dist. restrs. and SS energy: 0.800 (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: 7
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -119.850140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.850140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.592797 (E_RNA)
where:
Base-Base interactions energy: -79.110
where: short stacking energy: -31.786
Base-Backbone interact. energy: -0.146
local terms energy: -46.336367
where:
bonds (distance) C4'-P energy: -15.693
bonds (distance) P-C4' energy: -9.496
flat angles C4'-P-C4' energy: -7.626
flat angles P-C4'-P energy: -7.620
tors. eta vs tors. theta energy: -5.901
Dist. restrs. and SS energy: 5.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -213.827101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.827101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.969890 (E_RNA)
where:
Base-Base interactions energy: -140.425
where: short stacking energy: -53.966
Base-Backbone interact. energy: -0.362
local terms energy: -73.183338
where:
bonds (distance) C4'-P energy: -12.579
bonds (distance) P-C4' energy: -18.158
flat angles C4'-P-C4' energy: -17.318
flat angles P-C4'-P energy: -15.542
tors. eta vs tors. theta energy: -9.586
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: 2, replica: 8
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -228.377523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.377523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.042456 (E_RNA)
where:
Base-Base interactions energy: -145.518
where: short stacking energy: -58.402
Base-Backbone interact. energy: -0.495
local terms energy: -83.029217
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -20.238
flat angles C4'-P-C4' energy: -16.677
flat angles P-C4'-P energy: -14.637
tors. eta vs tors. theta energy: -15.647
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -204.958929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.958929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.220434 (E_RNA)
where:
Base-Base interactions energy: -136.594
where: short stacking energy: -49.924
Base-Backbone interact. energy: -0.567
local terms energy: -69.761694
where:
bonds (distance) C4'-P energy: -13.948
bonds (distance) P-C4' energy: -15.282
flat angles C4'-P-C4' energy: -17.705
flat angles P-C4'-P energy: -11.313
tors. eta vs tors. theta energy: -11.515
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -207.568368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.568368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.660241 (E_RNA)
where:
Base-Base interactions energy: -138.396
where: short stacking energy: -54.395
Base-Backbone interact. energy: -1.008
local terms energy: -68.255539
where:
bonds (distance) C4'-P energy: -13.974
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -12.935
flat angles P-C4'-P energy: -11.751
tors. eta vs tors. theta energy: -11.262
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: 5, replica: 2
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -182.094203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.094203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.807045 (E_RNA)
where:
Base-Base interactions energy: -123.481
where: short stacking energy: -49.534
Base-Backbone interact. energy: -0.333
local terms energy: -61.993120
where:
bonds (distance) C4'-P energy: -8.512
bonds (distance) P-C4' energy: -13.426
flat angles C4'-P-C4' energy: -13.558
flat angles P-C4'-P energy: -13.299
tors. eta vs tors. theta energy: -13.198
Dist. restrs. and SS energy: 3.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -180.766725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.766725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.099297 (E_RNA)
where:
Base-Base interactions energy: -133.244
where: short stacking energy: -44.997
Base-Backbone interact. energy: 0.283
local terms energy: -48.382635
where:
bonds (distance) C4'-P energy: -9.647
bonds (distance) P-C4' energy: -15.267
flat angles C4'-P-C4' energy: -3.461
flat angles P-C4'-P energy: -10.474
tors. eta vs tors. theta energy: -9.534
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -178.333349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.333349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.804998 (E_RNA)
where:
Base-Base interactions energy: -124.920
where: short stacking energy: -45.001
Base-Backbone interact. energy: -1.010
local terms energy: -53.874843
where:
bonds (distance) C4'-P energy: -15.559
bonds (distance) P-C4' energy: -14.324
flat angles C4'-P-C4' energy: -6.993
flat angles P-C4'-P energy: -7.287
tors. eta vs tors. theta energy: -9.712
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -100.879573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.879573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.460135 (E_RNA)
where:
Base-Base interactions energy: -58.157
where: short stacking energy: -28.088
Base-Backbone interact. energy: -0.055
local terms energy: -48.121883
where:
bonds (distance) C4'-P energy: -13.914
bonds (distance) P-C4' energy: -11.841
flat angles C4'-P-C4' energy: -15.674
flat angles P-C4'-P energy: -6.206
tors. eta vs tors. theta energy: -0.486
Dist. restrs. and SS energy: 4.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -227.372538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.372538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.610106 (E_RNA)
where:
Base-Base interactions energy: -152.865
where: short stacking energy: -63.156
Base-Backbone interact. energy: -0.466
local terms energy: -74.279262
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -14.897
flat angles C4'-P-C4' energy: -17.023
flat angles P-C4'-P energy: -9.557
tors. eta vs tors. theta energy: -17.106
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: 2, replica: 5
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -231.395396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.395396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.511114 (E_RNA)
where:
Base-Base interactions energy: -152.038
where: short stacking energy: -63.739
Base-Backbone interact. energy: -0.474
local terms energy: -78.998406
where:
bonds (distance) C4'-P energy: -18.039
bonds (distance) P-C4' energy: -17.663
flat angles C4'-P-C4' energy: -17.916
flat angles P-C4'-P energy: -12.394
tors. eta vs tors. theta energy: -12.987
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -201.467769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.467769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.232928 (E_RNA)
where:
Base-Base interactions energy: -132.685
where: short stacking energy: -55.307
Base-Backbone interact. energy: -1.030
local terms energy: -68.517697
where:
bonds (distance) C4'-P energy: -16.143
bonds (distance) P-C4' energy: -16.223
flat angles C4'-P-C4' energy: -11.714
flat angles P-C4'-P energy: -9.760
tors. eta vs tors. theta energy: -14.677
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -197.870208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.870208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.821257 (E_RNA)
where:
Base-Base interactions energy: -132.479
where: short stacking energy: -49.675
Base-Backbone interact. energy: -1.199
local terms energy: -68.864495
where:
bonds (distance) C4'-P energy: -13.117
bonds (distance) P-C4' energy: -17.567
flat angles C4'-P-C4' energy: -13.765
flat angles P-C4'-P energy: -11.053
tors. eta vs tors. theta energy: -13.363
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.721 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -178.145912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.145912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.785072 (E_RNA)
where:
Base-Base interactions energy: -120.208
where: short stacking energy: -44.101
Base-Backbone interact. energy: -0.377
local terms energy: -58.744461
where:
bonds (distance) C4'-P energy: -11.574
bonds (distance) P-C4' energy: -14.151
flat angles C4'-P-C4' energy: -13.840
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -6.787
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -176.294831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.294831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.177504 (E_RNA)
where:
Base-Base interactions energy: -115.750
where: short stacking energy: -55.342
Base-Backbone interact. energy: -0.283
local terms energy: -63.144815
where:
bonds (distance) C4'-P energy: -13.618
bonds (distance) P-C4' energy: -12.181
flat angles C4'-P-C4' energy: -10.122
flat angles P-C4'-P energy: -12.325
tors. eta vs tors. theta energy: -14.899
Dist. restrs. and SS energy: 2.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -167.927892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.927892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.812294 (E_RNA)
where:
Base-Base interactions energy: -111.397
where: short stacking energy: -36.330
Base-Backbone interact. energy: 0.123
local terms energy: -59.538677
where:
bonds (distance) C4'-P energy: -16.372
bonds (distance) P-C4' energy: -13.599
flat angles C4'-P-C4' energy: -14.770
flat angles P-C4'-P energy: -7.931
tors. eta vs tors. theta energy: -6.866
Dist. restrs. and SS energy: 2.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -105.909086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.909086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.093879 (E_RNA)
where:
Base-Base interactions energy: -67.682
where: short stacking energy: -26.082
Base-Backbone interact. energy: 4.608
local terms energy: -48.067438
where:
bonds (distance) C4'-P energy: -18.491
bonds (distance) P-C4' energy: -14.244
flat angles C4'-P-C4' energy: -5.253
flat angles P-C4'-P energy: -5.520
tors. eta vs tors. theta energy: -4.559
Dist. restrs. and SS energy: 5.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -238.687189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.687189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.734769 (E_RNA)
where:
Base-Base interactions energy: -157.612
where: short stacking energy: -73.587
Base-Backbone interact. energy: -0.507
local terms energy: -81.821651
where:
bonds (distance) C4'-P energy: -11.312
bonds (distance) P-C4' energy: -18.591
flat angles C4'-P-C4' energy: -17.856
flat angles P-C4'-P energy: -13.130
tors. eta vs tors. theta energy: -20.933
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -208.761052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.761052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.920776 (E_RNA)
where:
Base-Base interactions energy: -136.625
where: short stacking energy: -51.594
Base-Backbone interact. energy: -1.154
local terms energy: -71.141759
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -20.253
flat angles C4'-P-C4' energy: -13.592
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -11.019
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: 149
Temperature: 1.028571
Total energy: -212.119255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.119255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.537181 (E_RNA)
where:
Base-Base interactions energy: -141.328
where: short stacking energy: -55.471
Base-Backbone interact. energy: -0.433
local terms energy: -70.776275
where:
bonds (distance) C4'-P energy: -16.511
bonds (distance) P-C4' energy: -14.175
flat angles C4'-P-C4' energy: -17.422
flat angles P-C4'-P energy: -13.666
tors. eta vs tors. theta energy: -9.002
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: 6
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -202.411429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.411429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.027246 (E_RNA)
where:
Base-Base interactions energy: -137.282
where: short stacking energy: -52.430
Base-Backbone interact. energy: -0.619
local terms energy: -65.125970
where:
bonds (distance) C4'-P energy: -13.407
bonds (distance) P-C4' energy: -14.480
flat angles C4'-P-C4' energy: -12.770
flat angles P-C4'-P energy: -7.868
tors. eta vs tors. theta energy: -16.601
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: 149
Temperature: 1.157143
Total energy: -181.885704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.885704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.093265 (E_RNA)
where:
Base-Base interactions energy: -116.979
where: short stacking energy: -39.651
Base-Backbone interact. energy: 0.046
local terms energy: -67.161322
where:
bonds (distance) C4'-P energy: -15.248
bonds (distance) P-C4' energy: -14.720
flat angles C4'-P-C4' energy: -16.392
flat angles P-C4'-P energy: -12.822
tors. eta vs tors. theta energy: -7.980
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -180.244260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.244260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.799073 (E_RNA)
where:
Base-Base interactions energy: -115.453
where: short stacking energy: -43.714
Base-Backbone interact. energy: -1.302
local terms energy: -64.044634
where:
bonds (distance) C4'-P energy: -16.033
bonds (distance) P-C4' energy: -16.163
flat angles C4'-P-C4' energy: -14.589
flat angles P-C4'-P energy: -5.480
tors. eta vs tors. theta energy: -11.779
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: 7, replica: 2
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -155.094667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.094667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.279996 (E_RNA)
where:
Base-Base interactions energy: -103.325
where: short stacking energy: -36.597
Base-Backbone interact. energy: -0.773
local terms energy: -54.181739
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -13.026
flat angles C4'-P-C4' energy: -6.058
flat angles P-C4'-P energy: -11.357
tors. eta vs tors. theta energy: -7.502
Dist. restrs. and SS energy: 3.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -125.046118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.046118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.687032 (E_RNA)
where:
Base-Base interactions energy: -69.923
where: short stacking energy: -27.224
Base-Backbone interact. energy: -0.061
local terms energy: -59.896295
where:
bonds (distance) C4'-P energy: -13.882
bonds (distance) P-C4' energy: -14.252
flat angles C4'-P-C4' energy: -12.131
flat angles P-C4'-P energy: -12.831
tors. eta vs tors. theta energy: -6.800
Dist. restrs. and SS energy: 4.641 (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: 8
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -224.994442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.994442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.010595 (E_RNA)
where:
Base-Base interactions energy: -150.241
where: short stacking energy: -59.190
Base-Backbone interact. energy: 0.477
local terms energy: -75.381549
where:
bonds (distance) C4'-P energy: -15.507
bonds (distance) P-C4' energy: -16.592
flat angles C4'-P-C4' energy: -17.366
flat angles P-C4'-P energy: -10.545
tors. eta vs tors. theta energy: -15.372
Dist. restrs. and SS energy: 0.016 (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: 150
Temperature: 0.964286
Total energy: -193.427481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.427481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.415281 (E_RNA)
where:
Base-Base interactions energy: -129.938
where: short stacking energy: -43.693
Base-Backbone interact. energy: -1.358
local terms energy: -63.119999
where:
bonds (distance) C4'-P energy: -12.907
bonds (distance) P-C4' energy: -19.079
flat angles C4'-P-C4' energy: -13.978
flat angles P-C4'-P energy: -5.314
tors. eta vs tors. theta energy: -11.841
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -202.526579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.526579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.923269 (E_RNA)
where:
Base-Base interactions energy: -134.649
where: short stacking energy: -53.856
Base-Backbone interact. energy: -0.553
local terms energy: -67.721390
where:
bonds (distance) C4'-P energy: -14.150
bonds (distance) P-C4' energy: -17.710
flat angles C4'-P-C4' energy: -16.207
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: -8.847
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: 6
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -204.513925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.513925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.951032 (E_RNA)
where:
Base-Base interactions energy: -135.954
where: short stacking energy: -59.058
Base-Backbone interact. energy: -0.879
local terms energy: -68.117461
where:
bonds (distance) C4'-P energy: -6.563
bonds (distance) P-C4' energy: -17.019
flat angles C4'-P-C4' energy: -18.050
flat angles P-C4'-P energy: -14.063
tors. eta vs tors. theta energy: -12.423
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -186.995789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.995789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.451597 (E_RNA)
where:
Base-Base interactions energy: -124.054
where: short stacking energy: -48.357
Base-Backbone interact. energy: 0.183
local terms energy: -63.580293
where:
bonds (distance) C4'-P energy: -13.846
bonds (distance) P-C4' energy: -15.161
flat angles C4'-P-C4' energy: -13.368
flat angles P-C4'-P energy: -13.269
tors. eta vs tors. theta energy: -7.937
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -191.183483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.183483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.612923 (E_RNA)
where:
Base-Base interactions energy: -131.807
where: short stacking energy: -59.290
Base-Backbone interact. energy: 1.932
local terms energy: -61.738252
where:
bonds (distance) C4'-P energy: -13.962
bonds (distance) P-C4' energy: -10.879
flat angles C4'-P-C4' energy: -16.181
flat angles P-C4'-P energy: -4.400
tors. eta vs tors. theta energy: -16.316
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: 7, replica: 2
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -169.636343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.636343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.544371 (E_RNA)
where:
Base-Base interactions energy: -104.910
where: short stacking energy: -34.585
Base-Backbone interact. energy: -0.274
local terms energy: -65.360373
where:
bonds (distance) C4'-P energy: -19.210
bonds (distance) P-C4' energy: -17.490
flat angles C4'-P-C4' energy: -14.701
flat angles P-C4'-P energy: -8.374
tors. eta vs tors. theta energy: -5.585
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -99.920154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.920154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.132753 (E_RNA)
where:
Base-Base interactions energy: -58.370
where: short stacking energy: -29.466
Base-Backbone interact. energy: -0.113
local terms energy: -53.023209
where:
bonds (distance) C4'-P energy: -15.451
bonds (distance) P-C4' energy: -15.142
flat angles C4'-P-C4' energy: -10.611
flat angles P-C4'-P energy: -8.990
tors. eta vs tors. theta energy: -2.829
Dist. restrs. and SS energy: 10.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -226.980189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.980189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.019331 (E_RNA)
where:
Base-Base interactions energy: -144.456
where: short stacking energy: -61.301
Base-Backbone interact. energy: -0.507
local terms energy: -82.056078
where:
bonds (distance) C4'-P energy: -17.241
bonds (distance) P-C4' energy: -15.083
flat angles C4'-P-C4' energy: -16.301
flat angles P-C4'-P energy: -15.775
tors. eta vs tors. theta energy: -17.656
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: 1
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -202.875693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.875693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.610392 (E_RNA)
where:
Base-Base interactions energy: -126.053
where: short stacking energy: -51.938
Base-Backbone interact. energy: -0.797
local terms energy: -76.760206
where:
bonds (distance) C4'-P energy: -15.715
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -15.919
flat angles P-C4'-P energy: -8.674
tors. eta vs tors. theta energy: -16.767
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: 3, replica: 5
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -207.051180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.051180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.111424 (E_RNA)
where:
Base-Base interactions energy: -144.553
where: short stacking energy: -55.008
Base-Backbone interact. energy: -0.304
local terms energy: -62.254068
where:
bonds (distance) C4'-P energy: -11.302
bonds (distance) P-C4' energy: -15.090
flat angles C4'-P-C4' energy: -14.472
flat angles P-C4'-P energy: -7.164
tors. eta vs tors. theta energy: -14.227
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -196.722195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.722195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.481343 (E_RNA)
where:
Base-Base interactions energy: -129.830
where: short stacking energy: -49.141
Base-Backbone interact. energy: -0.270
local terms energy: -67.894508
where:
bonds (distance) C4'-P energy: -18.765
bonds (distance) P-C4' energy: -18.880
flat angles C4'-P-C4' energy: -9.130
flat angles P-C4'-P energy: -11.626
tors. eta vs tors. theta energy: -9.494
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -187.846270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.846270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.404288 (E_RNA)
where:
Base-Base interactions energy: -128.920
where: short stacking energy: -44.156
Base-Backbone interact. energy: 0.367
local terms energy: -59.851484
where:
bonds (distance) C4'-P energy: -14.634
bonds (distance) P-C4' energy: -12.427
flat angles C4'-P-C4' energy: -13.377
flat angles P-C4'-P energy: -11.648
tors. eta vs tors. theta energy: -7.765
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: 6, replica: 3
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -206.585303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.585303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.793754 (E_RNA)
where:
Base-Base interactions energy: -138.567
where: short stacking energy: -55.265
Base-Backbone interact. energy: -0.762
local terms energy: -68.464670
where:
bonds (distance) C4'-P energy: -15.960
bonds (distance) P-C4' energy: -14.320
flat angles C4'-P-C4' energy: -15.536
flat angles P-C4'-P energy: -7.108
tors. eta vs tors. theta energy: -15.540
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -158.820932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.820932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.296085 (E_RNA)
where:
Base-Base interactions energy: -112.291
where: short stacking energy: -37.933
Base-Backbone interact. energy: -0.257
local terms energy: -46.748087
where:
bonds (distance) C4'-P energy: -10.884
bonds (distance) P-C4' energy: -11.956
flat angles C4'-P-C4' energy: -7.957
flat angles P-C4'-P energy: -9.522
tors. eta vs tors. theta energy: -6.430
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: 8, replica: 7
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -114.295891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.295891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.137659 (E_RNA)
where:
Base-Base interactions energy: -69.273
where: short stacking energy: -24.281
Base-Backbone interact. energy: -0.150
local terms energy: -49.010452
where:
bonds (distance) C4'-P energy: -9.272
bonds (distance) P-C4' energy: -17.833
flat angles C4'-P-C4' energy: -13.699
flat angles P-C4'-P energy: -7.488
tors. eta vs tors. theta energy: -0.718
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -236.643927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.643927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.095686 (E_RNA)
where:
Base-Base interactions energy: -152.190
where: short stacking energy: -67.096
Base-Backbone interact. energy: -0.523
local terms energy: -84.382929
where:
bonds (distance) C4'-P energy: -21.024
bonds (distance) P-C4' energy: -18.121
flat angles C4'-P-C4' energy: -15.560
flat angles P-C4'-P energy: -9.262
tors. eta vs tors. theta energy: -20.415
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: 2, replica: 1
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -204.281679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.281679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.470591 (E_RNA)
where:
Base-Base interactions energy: -130.688
where: short stacking energy: -47.164
Base-Backbone interact. energy: -1.282
local terms energy: -72.500194
where:
bonds (distance) C4'-P energy: -17.630
bonds (distance) P-C4' energy: -18.491
flat angles C4'-P-C4' energy: -15.121
flat angles P-C4'-P energy: -6.725
tors. eta vs tors. theta energy: -14.532
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: 152
Temperature: 1.028571
Total energy: -199.220868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.220868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.360130 (E_RNA)
where:
Base-Base interactions energy: -131.098
where: short stacking energy: -55.157
Base-Backbone interact. energy: 1.712
local terms energy: -70.973864
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -17.803
flat angles C4'-P-C4' energy: -14.774
flat angles P-C4'-P energy: -9.235
tors. eta vs tors. theta energy: -11.879
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -192.150911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.150911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.899229 (E_RNA)
where:
Base-Base interactions energy: -124.478
where: short stacking energy: -46.427
Base-Backbone interact. energy: -0.166
local terms energy: -71.412334
where:
bonds (distance) C4'-P energy: -12.336
bonds (distance) P-C4' energy: -17.268
flat angles C4'-P-C4' energy: -18.019
flat angles P-C4'-P energy: -12.215
tors. eta vs tors. theta energy: -11.574
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.157 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -203.447625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.447625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.468897 (E_RNA)
where:
Base-Base interactions energy: -136.626
where: short stacking energy: -52.700
Base-Backbone interact. energy: 0.564
local terms energy: -67.406914
where:
bonds (distance) C4'-P energy: -12.678
bonds (distance) P-C4' energy: -13.688
flat angles C4'-P-C4' energy: -17.634
flat angles P-C4'-P energy: -12.516
tors. eta vs tors. theta energy: -10.890
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: 6, replica: 4
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -157.241300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.241300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.302380 (E_RNA)
where:
Base-Base interactions energy: -101.928
where: short stacking energy: -36.540
Base-Backbone interact. energy: -0.347
local terms energy: -63.027434
where:
bonds (distance) C4'-P energy: -16.691
bonds (distance) P-C4' energy: -14.515
flat angles C4'-P-C4' energy: -9.484
flat angles P-C4'-P energy: -10.473
tors. eta vs tors. theta energy: -11.865
Dist. restrs. and SS energy: 8.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -140.405116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.405116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.480383 (E_RNA)
where:
Base-Base interactions energy: -90.214
where: short stacking energy: -30.743
Base-Backbone interact. energy: -0.087
local terms energy: -52.179382
where:
bonds (distance) C4'-P energy: -10.414
bonds (distance) P-C4' energy: -16.893
flat angles C4'-P-C4' energy: -13.291
flat angles P-C4'-P energy: -6.089
tors. eta vs tors. theta energy: -5.493
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -140.838973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.838973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.323263 (E_RNA)
where:
Base-Base interactions energy: -84.553
where: short stacking energy: -26.495
Base-Backbone interact. energy: -1.347
local terms energy: -60.422861
where:
bonds (distance) C4'-P energy: -15.824
bonds (distance) P-C4' energy: -14.668
flat angles C4'-P-C4' energy: -10.880
flat angles P-C4'-P energy: -12.095
tors. eta vs tors. theta energy: -6.956
Dist. restrs. and SS energy: 5.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -235.771593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.771593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.224023 (E_RNA)
where:
Base-Base interactions energy: -154.007
where: short stacking energy: -64.831
Base-Backbone interact. energy: 0.389
local terms energy: -82.606090
where:
bonds (distance) C4'-P energy: -14.036
bonds (distance) P-C4' energy: -15.589
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -14.400
tors. eta vs tors. theta energy: -20.891
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: 2, replica: 5
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -198.118961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.118961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.625633 (E_RNA)
where:
Base-Base interactions energy: -135.514
where: short stacking energy: -53.124
Base-Backbone interact. energy: -0.418
local terms energy: -62.693084
where:
bonds (distance) C4'-P energy: -12.611
bonds (distance) P-C4' energy: -15.119
flat angles C4'-P-C4' energy: -13.078
flat angles P-C4'-P energy: -7.274
tors. eta vs tors. theta energy: -14.611
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -200.786418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.786418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.968213 (E_RNA)
where:
Base-Base interactions energy: -134.201
where: short stacking energy: -49.116
Base-Backbone interact. energy: -1.299
local terms energy: -65.467862
where:
bonds (distance) C4'-P energy: -18.504
bonds (distance) P-C4' energy: -13.230
flat angles C4'-P-C4' energy: -12.849
flat angles P-C4'-P energy: -8.257
tors. eta vs tors. theta energy: -12.627
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: 3
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -189.288431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.288431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.964629 (E_RNA)
where:
Base-Base interactions energy: -126.930
where: short stacking energy: -49.864
Base-Backbone interact. energy: -0.489
local terms energy: -62.546275
where:
bonds (distance) C4'-P energy: -11.697
bonds (distance) P-C4' energy: -15.407
flat angles C4'-P-C4' energy: -14.303
flat angles P-C4'-P energy: -10.155
tors. eta vs tors. theta energy: -10.985
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -193.327129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.327129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.847302 (E_RNA)
where:
Base-Base interactions energy: -125.415
where: short stacking energy: -46.625
Base-Backbone interact. energy: 2.806
local terms energy: -72.044774
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -19.219
flat angles C4'-P-C4' energy: -17.066
flat angles P-C4'-P energy: -12.022
tors. eta vs tors. theta energy: -8.822
Dist. restrs. and SS energy: 0.520 (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: 4
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -175.434377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.434377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.886328 (E_RNA)
where:
Base-Base interactions energy: -112.809
where: short stacking energy: -39.700
Base-Backbone interact. energy: -0.394
local terms energy: -62.989883
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -13.389
flat angles C4'-P-C4' energy: -15.670
flat angles P-C4'-P energy: -10.789
tors. eta vs tors. theta energy: -8.357
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -146.917656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.917656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.300795 (E_RNA)
where:
Base-Base interactions energy: -87.791
where: short stacking energy: -42.496
Base-Backbone interact. energy: -0.165
local terms energy: -65.344178
where:
bonds (distance) C4'-P energy: -17.933
bonds (distance) P-C4' energy: -15.284
flat angles C4'-P-C4' energy: -12.109
flat angles P-C4'-P energy: -8.997
tors. eta vs tors. theta energy: -11.021
Dist. restrs. and SS energy: 6.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -134.068169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.068169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.949150 (E_RNA)
where:
Base-Base interactions energy: -95.733
where: short stacking energy: -32.757
Base-Backbone interact. energy: -0.528
local terms energy: -43.687829
where:
bonds (distance) C4'-P energy: -14.035
bonds (distance) P-C4' energy: -11.074
flat angles C4'-P-C4' energy: -6.614
flat angles P-C4'-P energy: -2.973
tors. eta vs tors. theta energy: -8.991
Dist. restrs. and SS energy: 5.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -197.995140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.995140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.598893 (E_RNA)
where:
Base-Base interactions energy: -123.667
where: short stacking energy: -51.904
Base-Backbone interact. energy: -0.439
local terms energy: -74.493295
where:
bonds (distance) C4'-P energy: -17.672
bonds (distance) P-C4' energy: -19.023
flat angles C4'-P-C4' energy: -16.559
flat angles P-C4'-P energy: -12.463
tors. eta vs tors. theta energy: -8.776
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -228.181545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.181545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.715441 (E_RNA)
where:
Base-Base interactions energy: -145.963
where: short stacking energy: -66.726
Base-Backbone interact. energy: -1.121
local terms energy: -81.631889
where:
bonds (distance) C4'-P energy: -17.159
bonds (distance) P-C4' energy: -14.085
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -12.446
tors. eta vs tors. theta energy: -20.616
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -211.449442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.449442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.637477 (E_RNA)
where:
Base-Base interactions energy: -143.198
where: short stacking energy: -55.675
Base-Backbone interact. energy: -1.425
local terms energy: -67.015241
where:
bonds (distance) C4'-P energy: -16.546
bonds (distance) P-C4' energy: -13.658
flat angles C4'-P-C4' energy: -14.888
flat angles P-C4'-P energy: -9.868
tors. eta vs tors. theta energy: -12.055
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -195.102712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.102712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.583889 (E_RNA)
where:
Base-Base interactions energy: -129.086
where: short stacking energy: -52.020
Base-Backbone interact. energy: -0.490
local terms energy: -66.007390
where:
bonds (distance) C4'-P energy: -13.545
bonds (distance) P-C4' energy: -18.747
flat angles C4'-P-C4' energy: -9.291
flat angles P-C4'-P energy: -12.363
tors. eta vs tors. theta energy: -12.062
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -181.594258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.594258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.589641 (E_RNA)
where:
Base-Base interactions energy: -123.489
where: short stacking energy: -48.318
Base-Backbone interact. energy: -0.692
local terms energy: -59.408421
where:
bonds (distance) C4'-P energy: -18.420
bonds (distance) P-C4' energy: -11.454
flat angles C4'-P-C4' energy: -10.946
flat angles P-C4'-P energy: -8.341
tors. eta vs tors. theta energy: -10.248
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -202.257627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.257627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.484661 (E_RNA)
where:
Base-Base interactions energy: -135.583
where: short stacking energy: -54.462
Base-Backbone interact. energy: -0.403
local terms energy: -67.395074
where:
bonds (distance) C4'-P energy: -16.736
bonds (distance) P-C4' energy: -13.486
flat angles C4'-P-C4' energy: -13.358
flat angles P-C4'-P energy: -10.535
tors. eta vs tors. theta energy: -13.280
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -159.928058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.928058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.248399 (E_RNA)
where:
Base-Base interactions energy: -108.598
where: short stacking energy: -31.812
Base-Backbone interact. energy: -0.036
local terms energy: -52.613977
where:
bonds (distance) C4'-P energy: -12.962
bonds (distance) P-C4' energy: -17.926
flat angles C4'-P-C4' energy: -9.864
flat angles P-C4'-P energy: -7.267
tors. eta vs tors. theta energy: -4.595
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -125.574432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.574432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.935157 (E_RNA)
where:
Base-Base interactions energy: -79.459
where: short stacking energy: -34.516
Base-Backbone interact. energy: 1.749
local terms energy: -53.225726
where:
bonds (distance) C4'-P energy: -11.556
bonds (distance) P-C4' energy: -16.168
flat angles C4'-P-C4' energy: -14.041
flat angles P-C4'-P energy: -6.878
tors. eta vs tors. theta energy: -4.583
Dist. restrs. and SS energy: 5.361 (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: 5
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -215.285215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.285215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.510684 (E_RNA)
where:
Base-Base interactions energy: -141.791
where: short stacking energy: -58.974
Base-Backbone interact. energy: -0.147
local terms energy: -73.572890
where:
bonds (distance) C4'-P energy: -15.751
bonds (distance) P-C4' energy: -16.394
flat angles C4'-P-C4' energy: -15.485
flat angles P-C4'-P energy: -13.936
tors. eta vs tors. theta energy: -12.007
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: 1
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -217.688553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.688553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.826469 (E_RNA)
where:
Base-Base interactions energy: -139.370
where: short stacking energy: -56.356
Base-Backbone interact. energy: -0.392
local terms energy: -78.063747
where:
bonds (distance) C4'-P energy: -15.402
bonds (distance) P-C4' energy: -18.397
flat angles C4'-P-C4' energy: -17.645
flat angles P-C4'-P energy: -11.548
tors. eta vs tors. theta energy: -15.071
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: 3, replica: 8
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -222.827637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.827637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.665168 (E_RNA)
where:
Base-Base interactions energy: -144.364
where: short stacking energy: -62.373
Base-Backbone interact. energy: -0.465
local terms energy: -81.482594
where:
bonds (distance) C4'-P energy: -14.091
bonds (distance) P-C4' energy: -19.388
flat angles C4'-P-C4' energy: -17.088
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -16.227
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -187.928044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.928044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.125163 (E_RNA)
where:
Base-Base interactions energy: -120.196
where: short stacking energy: -46.510
Base-Backbone interact. energy: -0.299
local terms energy: -68.630268
where:
bonds (distance) C4'-P energy: -15.024
bonds (distance) P-C4' energy: -19.306
flat angles C4'-P-C4' energy: -17.014
flat angles P-C4'-P energy: -9.063
tors. eta vs tors. theta energy: -8.225
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: 5, replica: 3
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -186.432861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.432861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.824026 (E_RNA)
where:
Base-Base interactions energy: -123.884
where: short stacking energy: -46.332
Base-Backbone interact. energy: 0.518
local terms energy: -63.458140
where:
bonds (distance) C4'-P energy: -14.334
bonds (distance) P-C4' energy: -9.621
flat angles C4'-P-C4' energy: -16.254
flat angles P-C4'-P energy: -10.183
tors. eta vs tors. theta energy: -13.066
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -182.745655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.745655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.379896 (E_RNA)
where:
Base-Base interactions energy: -123.714
where: short stacking energy: -46.478
Base-Backbone interact. energy: -0.595
local terms energy: -61.070320
where:
bonds (distance) C4'-P energy: -11.362
bonds (distance) P-C4' energy: -13.676
flat angles C4'-P-C4' energy: -16.924
flat angles P-C4'-P energy: -7.583
tors. eta vs tors. theta energy: -11.526
Dist. restrs. and SS energy: 2.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -193.086980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.086980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.285515 (E_RNA)
where:
Base-Base interactions energy: -129.325
where: short stacking energy: -53.450
Base-Backbone interact. energy: -0.033
local terms energy: -64.927981
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -12.586
flat angles C4'-P-C4' energy: -13.603
flat angles P-C4'-P energy: -10.661
tors. eta vs tors. theta energy: -13.165
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -125.398862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.398862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.924823 (E_RNA)
where:
Base-Base interactions energy: -85.585
where: short stacking energy: -28.734
Base-Backbone interact. energy: -0.217
local terms energy: -46.722986
where:
bonds (distance) C4'-P energy: -8.537
bonds (distance) P-C4' energy: -14.565
flat angles C4'-P-C4' energy: -8.248
flat angles P-C4'-P energy: -6.287
tors. eta vs tors. theta energy: -9.085
Dist. restrs. and SS energy: 6.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -214.536006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.536006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.745705 (E_RNA)
where:
Base-Base interactions energy: -143.980
where: short stacking energy: -59.502
Base-Backbone interact. energy: -0.130
local terms energy: -70.635657
where:
bonds (distance) C4'-P energy: -13.276
bonds (distance) P-C4' energy: -15.467
flat angles C4'-P-C4' energy: -15.654
flat angles P-C4'-P energy: -14.654
tors. eta vs tors. theta energy: -11.585
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: 1
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -207.642569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.642569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.739197 (E_RNA)
where:
Base-Base interactions energy: -131.403
where: short stacking energy: -50.543
Base-Backbone interact. energy: -1.649
local terms energy: -74.687657
where:
bonds (distance) C4'-P energy: -17.123
bonds (distance) P-C4' energy: -17.504
flat angles C4'-P-C4' energy: -16.455
flat angles P-C4'-P energy: -11.545
tors. eta vs tors. theta energy: -12.061
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: 3, replica: 8
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -207.132349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.132349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.621112 (E_RNA)
where:
Base-Base interactions energy: -132.032
where: short stacking energy: -54.464
Base-Backbone interact. energy: -0.612
local terms energy: -74.976331
where:
bonds (distance) C4'-P energy: -16.399
bonds (distance) P-C4' energy: -15.267
flat angles C4'-P-C4' energy: -10.933
flat angles P-C4'-P energy: -15.210
tors. eta vs tors. theta energy: -17.167
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -192.744610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.744610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.103818 (E_RNA)
where:
Base-Base interactions energy: -141.465
where: short stacking energy: -51.520
Base-Backbone interact. energy: -0.421
local terms energy: -51.637476
where:
bonds (distance) C4'-P energy: -15.175
bonds (distance) P-C4' energy: -12.636
flat angles C4'-P-C4' energy: -8.205
flat angles P-C4'-P energy: -9.159
tors. eta vs tors. theta energy: -6.462
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -194.546327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.546327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.614539 (E_RNA)
where:
Base-Base interactions energy: -132.571
where: short stacking energy: -49.290
Base-Backbone interact. energy: -0.569
local terms energy: -62.474578
where:
bonds (distance) C4'-P energy: -15.571
bonds (distance) P-C4' energy: -16.292
flat angles C4'-P-C4' energy: -14.716
flat angles P-C4'-P energy: -6.854
tors. eta vs tors. theta energy: -9.041
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: 6, replica: 6
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -169.327655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.327655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.135960 (E_RNA)
where:
Base-Base interactions energy: -120.553
where: short stacking energy: -45.133
Base-Backbone interact. energy: -0.464
local terms energy: -50.118382
where:
bonds (distance) C4'-P energy: -10.563
bonds (distance) P-C4' energy: -13.812
flat angles C4'-P-C4' energy: -11.467
flat angles P-C4'-P energy: -4.841
tors. eta vs tors. theta energy: -9.436
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -194.065204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.065204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.974676 (E_RNA)
where:
Base-Base interactions energy: -132.639
where: short stacking energy: -55.497
Base-Backbone interact. energy: -0.074
local terms energy: -62.262167
where:
bonds (distance) C4'-P energy: -16.285
bonds (distance) P-C4' energy: -8.479
flat angles C4'-P-C4' energy: -14.765
flat angles P-C4'-P energy: -11.605
tors. eta vs tors. theta energy: -11.129
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: 8, replica: 2
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -108.420131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.420131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.532918 (E_RNA)
where:
Base-Base interactions energy: -73.237
where: short stacking energy: -24.205
Base-Backbone interact. energy: -0.230
local terms energy: -48.593027
where:
bonds (distance) C4'-P energy: -13.751
bonds (distance) P-C4' energy: -12.459
flat angles C4'-P-C4' energy: -15.475
flat angles P-C4'-P energy: -4.145
tors. eta vs tors. theta energy: -2.762
Dist. restrs. and SS energy: 10.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.527 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -202.253433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.253433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.314438 (E_RNA)
where:
Base-Base interactions energy: -134.143
where: short stacking energy: -47.509
Base-Backbone interact. energy: -0.171
local terms energy: -68.001130
where:
bonds (distance) C4'-P energy: -15.805
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -9.944
flat angles P-C4'-P energy: -13.682
tors. eta vs tors. theta energy: -8.979
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: 157
Temperature: 0.964286
Total energy: -211.586078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.586078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.648488 (E_RNA)
where:
Base-Base interactions energy: -140.832
where: short stacking energy: -58.398
Base-Backbone interact. energy: -0.412
local terms energy: -71.901467
where:
bonds (distance) C4'-P energy: -15.445
bonds (distance) P-C4' energy: -17.113
flat angles C4'-P-C4' energy: -15.791
flat angles P-C4'-P energy: -11.677
tors. eta vs tors. theta energy: -11.876
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -189.503516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.503516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.626109 (E_RNA)
where:
Base-Base interactions energy: -125.663
where: short stacking energy: -42.911
Base-Backbone interact. energy: -0.844
local terms energy: -63.119190
where:
bonds (distance) C4'-P energy: -13.798
bonds (distance) P-C4' energy: -14.511
flat angles C4'-P-C4' energy: -15.412
flat angles P-C4'-P energy: -9.595
tors. eta vs tors. theta energy: -9.804
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -180.042011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.042011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.636563 (E_RNA)
where:
Base-Base interactions energy: -122.350
where: short stacking energy: -46.006
Base-Backbone interact. energy: 0.421
local terms energy: -59.707587
where:
bonds (distance) C4'-P energy: -13.817
bonds (distance) P-C4' energy: -16.419
flat angles C4'-P-C4' energy: -13.257
flat angles P-C4'-P energy: -6.080
tors. eta vs tors. theta energy: -10.135
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -192.530456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.530456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.944118 (E_RNA)
where:
Base-Base interactions energy: -134.766
where: short stacking energy: -49.494
Base-Backbone interact. energy: -0.331
local terms energy: -58.243040
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -14.733
flat angles C4'-P-C4' energy: -7.649
flat angles P-C4'-P energy: -10.062
tors. eta vs tors. theta energy: -8.008
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -208.860305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.860305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.332870 (E_RNA)
where:
Base-Base interactions energy: -143.787
where: short stacking energy: -62.325
Base-Backbone interact. energy: -0.013
local terms energy: -66.532165
where:
bonds (distance) C4'-P energy: -12.464
bonds (distance) P-C4' energy: -14.905
flat angles C4'-P-C4' energy: -11.056
flat angles P-C4'-P energy: -7.586
tors. eta vs tors. theta energy: -20.521
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -189.900983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.900983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.417401 (E_RNA)
where:
Base-Base interactions energy: -139.387
where: short stacking energy: -56.733
Base-Backbone interact. energy: -0.743
local terms energy: -50.287762
where:
bonds (distance) C4'-P energy: -10.603
bonds (distance) P-C4' energy: -12.528
flat angles C4'-P-C4' energy: -10.474
flat angles P-C4'-P energy: -3.651
tors. eta vs tors. theta energy: -13.032
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: 8, replica: 2
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -131.152169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.152169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.603181 (E_RNA)
where:
Base-Base interactions energy: -76.262
where: short stacking energy: -25.993
Base-Backbone interact. energy: -0.183
local terms energy: -62.487869
where:
bonds (distance) C4'-P energy: -15.307
bonds (distance) P-C4' energy: -17.188
flat angles C4'-P-C4' energy: -8.794
flat angles P-C4'-P energy: -12.495
tors. eta vs tors. theta energy: -8.703
Dist. restrs. and SS energy: 7.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -221.972160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.972160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.475799 (E_RNA)
where:
Base-Base interactions energy: -142.902
where: short stacking energy: -56.190
Base-Backbone interact. energy: -0.363
local terms energy: -79.575996
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -17.620
flat angles C4'-P-C4' energy: -18.073
flat angles P-C4'-P energy: -11.977
tors. eta vs tors. theta energy: -17.824
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -206.377545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.377545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.441359 (E_RNA)
where:
Base-Base interactions energy: -135.691
where: short stacking energy: -51.035
Base-Backbone interact. energy: -0.476
local terms energy: -70.274413
where:
bonds (distance) C4'-P energy: -14.327
bonds (distance) P-C4' energy: -18.678
flat angles C4'-P-C4' energy: -12.678
flat angles P-C4'-P energy: -13.638
tors. eta vs tors. theta energy: -10.954
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -192.061491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.061491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.454304 (E_RNA)
where:
Base-Base interactions energy: -124.594
where: short stacking energy: -46.025
Base-Backbone interact. energy: -0.804
local terms energy: -67.056462
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -16.313
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -10.483
tors. eta vs tors. theta energy: -5.478
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -192.395387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.395387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.909636 (E_RNA)
where:
Base-Base interactions energy: -136.574
where: short stacking energy: -52.403
Base-Backbone interact. energy: -0.896
local terms energy: -55.690970
where:
bonds (distance) C4'-P energy: -13.313
bonds (distance) P-C4' energy: -16.138
flat angles C4'-P-C4' energy: -8.095
flat angles P-C4'-P energy: -6.363
tors. eta vs tors. theta energy: -11.781
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -222.474618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.474618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.651930 (E_RNA)
where:
Base-Base interactions energy: -146.427
where: short stacking energy: -68.343
Base-Backbone interact. energy: -0.029
local terms energy: -76.196070
where:
bonds (distance) C4'-P energy: -15.518
bonds (distance) P-C4' energy: -15.353
flat angles C4'-P-C4' energy: -12.057
flat angles P-C4'-P energy: -11.754
tors. eta vs tors. theta energy: -21.515
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: 6, replica: 4
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -166.058980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.058980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.454992 (E_RNA)
where:
Base-Base interactions energy: -112.947
where: short stacking energy: -47.363
Base-Backbone interact. energy: -0.347
local terms energy: -55.445528
where:
bonds (distance) C4'-P energy: -11.759
bonds (distance) P-C4' energy: -10.329
flat angles C4'-P-C4' energy: -15.797
flat angles P-C4'-P energy: -5.157
tors. eta vs tors. theta energy: -12.403
Dist. restrs. and SS energy: 2.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -185.410245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.410245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.971475 (E_RNA)
where:
Base-Base interactions energy: -138.061
where: short stacking energy: -54.512
Base-Backbone interact. energy: -0.452
local terms energy: -48.326721
where:
bonds (distance) C4'-P energy: -7.685
bonds (distance) P-C4' energy: -1.345
flat angles C4'-P-C4' energy: -10.766
flat angles P-C4'-P energy: -9.521
tors. eta vs tors. theta energy: -19.010
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -122.188824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.188824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.895596 (E_RNA)
where:
Base-Base interactions energy: -79.801
where: short stacking energy: -34.510
Base-Backbone interact. energy: 0.373
local terms energy: -52.468236
where:
bonds (distance) C4'-P energy: -18.759
bonds (distance) P-C4' energy: -14.211
flat angles C4'-P-C4' energy: -15.588
flat angles P-C4'-P energy: 3.242
tors. eta vs tors. theta energy: -7.152
Dist. restrs. and SS energy: 9.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -223.523144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.523144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.016505 (E_RNA)
where:
Base-Base interactions energy: -141.344
where: short stacking energy: -55.989
Base-Backbone interact. energy: -0.390
local terms energy: -82.385004
where:
bonds (distance) C4'-P energy: -17.068
bonds (distance) P-C4' energy: -17.299
flat angles C4'-P-C4' energy: -19.781
flat angles P-C4'-P energy: -10.918
tors. eta vs tors. theta energy: -17.319
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -202.503801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.503801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.009563 (E_RNA)
where:
Base-Base interactions energy: -135.428
where: short stacking energy: -55.024
Base-Backbone interact. energy: -0.881
local terms energy: -66.699724
where:
bonds (distance) C4'-P energy: -12.021
bonds (distance) P-C4' energy: -17.123
flat angles C4'-P-C4' energy: -16.266
flat angles P-C4'-P energy: -13.679
tors. eta vs tors. theta energy: -7.611
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: 3, replica: 5
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -199.216795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.216795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.678106 (E_RNA)
where:
Base-Base interactions energy: -121.971
where: short stacking energy: -44.736
Base-Backbone interact. energy: -0.714
local terms energy: -76.993549
where:
bonds (distance) C4'-P energy: -14.367
bonds (distance) P-C4' energy: -19.264
flat angles C4'-P-C4' energy: -17.020
flat angles P-C4'-P energy: -15.460
tors. eta vs tors. theta energy: -10.883
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: 4, replica: 7
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -238.880509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.880509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.340044 (E_RNA)
where:
Base-Base interactions energy: -153.275
where: short stacking energy: -74.487
Base-Backbone interact. energy: -0.000
local terms energy: -86.064782
where:
bonds (distance) C4'-P energy: -17.479
bonds (distance) P-C4' energy: -12.986
flat angles C4'-P-C4' energy: -19.167
flat angles P-C4'-P energy: -11.842
tors. eta vs tors. theta energy: -24.592
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: 1
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -198.596235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.596235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.710139 (E_RNA)
where:
Base-Base interactions energy: -132.874
where: short stacking energy: -52.771
Base-Backbone interact. energy: -1.039
local terms energy: -64.797493
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -15.614
flat angles C4'-P-C4' energy: -15.132
flat angles P-C4'-P energy: -7.619
tors. eta vs tors. theta energy: -8.417
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: 159
Temperature: 1.221429
Total energy: -188.649313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.649313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.177569 (E_RNA)
where:
Base-Base interactions energy: -129.042
where: short stacking energy: -48.920
Base-Backbone interact. energy: -0.533
local terms energy: -59.602480
where:
bonds (distance) C4'-P energy: -13.427
bonds (distance) P-C4' energy: -13.995
flat angles C4'-P-C4' energy: -12.285
flat angles P-C4'-P energy: -8.749
tors. eta vs tors. theta energy: -11.146
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: 4
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -185.922965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.922965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.690475 (E_RNA)
where:
Base-Base interactions energy: -117.477
where: short stacking energy: -54.860
Base-Backbone interact. energy: -0.138
local terms energy: -73.164905
where:
bonds (distance) C4'-P energy: -16.218
bonds (distance) P-C4' energy: -9.454
flat angles C4'-P-C4' energy: -17.074
flat angles P-C4'-P energy: -13.225
tors. eta vs tors. theta energy: -17.193
Dist. restrs. and SS energy: 2.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -130.592824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.592824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.283434 (E_RNA)
where:
Base-Base interactions energy: -84.435
where: short stacking energy: -27.891
Base-Backbone interact. energy: -0.517
local terms energy: -52.782763
where:
bonds (distance) C4'-P energy: -10.050
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -8.941
flat angles P-C4'-P energy: -11.382
tors. eta vs tors. theta energy: -4.644
Dist. restrs. and SS energy: 5.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -231.013380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.013380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.334747 (E_RNA)
where:
Base-Base interactions energy: -153.493
where: short stacking energy: -63.436
Base-Backbone interact. energy: -0.597
local terms energy: -77.244614
where:
bonds (distance) C4'-P energy: -16.297
bonds (distance) P-C4' energy: -17.859
flat angles C4'-P-C4' energy: -13.898
flat angles P-C4'-P energy: -13.731
tors. eta vs tors. theta energy: -15.459
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -213.302138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.302138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.567029 (E_RNA)
where:
Base-Base interactions energy: -141.435
where: short stacking energy: -54.629
Base-Backbone interact. energy: -1.517
local terms energy: -70.615510
where:
bonds (distance) C4'-P energy: -15.999
bonds (distance) P-C4' energy: -14.548
flat angles C4'-P-C4' energy: -17.494
flat angles P-C4'-P energy: -9.774
tors. eta vs tors. theta energy: -12.800
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -241.475007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.475007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.547953 (E_RNA)
where:
Base-Base interactions energy: -153.131
where: short stacking energy: -69.126
Base-Backbone interact. energy: -0.000
local terms energy: -88.416735
where:
bonds (distance) C4'-P energy: -20.119
bonds (distance) P-C4' energy: -17.576
flat angles C4'-P-C4' energy: -16.190
flat angles P-C4'-P energy: -10.423
tors. eta vs tors. theta energy: -24.108
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: 5
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -191.060812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.060812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.335005 (E_RNA)
where:
Base-Base interactions energy: -130.785
where: short stacking energy: -49.510
Base-Backbone interact. energy: -0.373
local terms energy: -60.176669
where:
bonds (distance) C4'-P energy: -11.988
bonds (distance) P-C4' energy: -14.236
flat angles C4'-P-C4' energy: -16.111
flat angles P-C4'-P energy: -10.642
tors. eta vs tors. theta energy: -7.199
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: 6
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -179.992404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.992404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.458977 (E_RNA)
where:
Base-Base interactions energy: -117.547
where: short stacking energy: -36.559
Base-Backbone interact. energy: -0.659
local terms energy: -62.252923
where:
bonds (distance) C4'-P energy: -13.661
bonds (distance) P-C4' energy: -16.387
flat angles C4'-P-C4' energy: -14.877
flat angles P-C4'-P energy: -8.005
tors. eta vs tors. theta energy: -9.323
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -184.310865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.310865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.951681 (E_RNA)
where:
Base-Base interactions energy: -120.734
where: short stacking energy: -36.455
Base-Backbone interact. energy: -0.375
local terms energy: -63.841913
where:
bonds (distance) C4'-P energy: -10.917
bonds (distance) P-C4' energy: -13.905
flat angles C4'-P-C4' energy: -16.942
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -9.065
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -161.381456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.381456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.185874 (E_RNA)
where:
Base-Base interactions energy: -105.916
where: short stacking energy: -56.738
Base-Backbone interact. energy: -0.293
local terms energy: -63.871607
where:
bonds (distance) C4'-P energy: -15.813
bonds (distance) P-C4' energy: -13.607
flat angles C4'-P-C4' energy: -15.534
flat angles P-C4'-P energy: -4.552
tors. eta vs tors. theta energy: -14.365
Dist. restrs. and SS energy: 5.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -133.122986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.122986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.525306 (E_RNA)
where:
Base-Base interactions energy: -72.879
where: short stacking energy: -41.636
Base-Backbone interact. energy: 1.597
local terms energy: -71.934740
where:
bonds (distance) C4'-P energy: -13.953
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -16.468
flat angles P-C4'-P energy: -9.544
tors. eta vs tors. theta energy: -15.212
Dist. restrs. and SS energy: 8.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -217.791633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.791633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.264398 (E_RNA)
where:
Base-Base interactions energy: -141.166
where: short stacking energy: -55.910
Base-Backbone interact. energy: 0.061
local terms energy: -77.487629
where:
bonds (distance) C4'-P energy: -18.342
bonds (distance) P-C4' energy: -19.415
flat angles C4'-P-C4' energy: -10.821
flat angles P-C4'-P energy: -12.745
tors. eta vs tors. theta energy: -16.165
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -235.310349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.310349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.722881 (E_RNA)
where:
Base-Base interactions energy: -160.945
where: short stacking energy: -72.162
Base-Backbone interact. energy: -0.014
local terms energy: -74.771009
where:
bonds (distance) C4'-P energy: -8.167
bonds (distance) P-C4' energy: -16.860
flat angles C4'-P-C4' energy: -18.215
flat angles P-C4'-P energy: -10.033
tors. eta vs tors. theta energy: -21.497
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -204.384215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.384215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.179077 (E_RNA)
where:
Base-Base interactions energy: -135.629
where: short stacking energy: -49.260
Base-Backbone interact. energy: -0.643
local terms energy: -68.907035
where:
bonds (distance) C4'-P energy: -15.813
bonds (distance) P-C4' energy: -15.948
flat angles C4'-P-C4' energy: -14.376
flat angles P-C4'-P energy: -11.848
tors. eta vs tors. theta energy: -10.921
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -187.940230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.940230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.426957 (E_RNA)
where:
Base-Base interactions energy: -118.833
where: short stacking energy: -44.863
Base-Backbone interact. energy: -0.675
local terms energy: -68.968236
where:
bonds (distance) C4'-P energy: -15.262
bonds (distance) P-C4' energy: -22.030
flat angles C4'-P-C4' energy: -15.928
flat angles P-C4'-P energy: -7.773
tors. eta vs tors. theta energy: -7.976
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -185.630717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.630717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.948257 (E_RNA)
where:
Base-Base interactions energy: -130.378
where: short stacking energy: -47.960
Base-Backbone interact. energy: -0.455
local terms energy: -55.115769
where:
bonds (distance) C4'-P energy: -15.767
bonds (distance) P-C4' energy: -14.172
flat angles C4'-P-C4' energy: -10.521
flat angles P-C4'-P energy: -7.486
tors. eta vs tors. theta energy: -7.170
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -187.701551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.701551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.994887 (E_RNA)
where:
Base-Base interactions energy: -127.901
where: short stacking energy: -48.522
Base-Backbone interact. energy: -0.609
local terms energy: -59.484773
where:
bonds (distance) C4'-P energy: -13.309
bonds (distance) P-C4' energy: -15.791
flat angles C4'-P-C4' energy: -12.286
flat angles P-C4'-P energy: -6.391
tors. eta vs tors. theta energy: -11.709
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: 7, replica: 4
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -150.018179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.018179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.696437 (E_RNA)
where:
Base-Base interactions energy: -102.170
where: short stacking energy: -42.377
Base-Backbone interact. energy: -0.023
local terms energy: -61.939726
where:
bonds (distance) C4'-P energy: -14.021
bonds (distance) P-C4' energy: -13.332
flat angles C4'-P-C4' energy: -11.256
flat angles P-C4'-P energy: -13.756
tors. eta vs tors. theta energy: -9.575
Dist. restrs. and SS energy: 4.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 9.437 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -135.043468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.043468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.628428 (E_RNA)
where:
Base-Base interactions energy: -94.306
where: short stacking energy: -38.193
Base-Backbone interact. energy: -0.203
local terms energy: -48.703874
where:
bonds (distance) C4'-P energy: -10.211
bonds (distance) P-C4' energy: -18.380
flat angles C4'-P-C4' energy: -13.584
flat angles P-C4'-P energy: 0.280
tors. eta vs tors. theta energy: -6.808
Dist. restrs. and SS energy: 7.585 (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: 7
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -241.144220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.144220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.549598 (E_RNA)
where:
Base-Base interactions energy: -157.167
where: short stacking energy: -67.534
Base-Backbone interact. energy: -0.006
local terms energy: -84.460309
where:
bonds (distance) C4'-P energy: -15.651
bonds (distance) P-C4' energy: -16.898
flat angles C4'-P-C4' energy: -18.168
flat angles P-C4'-P energy: -13.173
tors. eta vs tors. theta energy: -20.570
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -216.524398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.524398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.582188 (E_RNA)
where:
Base-Base interactions energy: -145.935
where: short stacking energy: -59.737
Base-Backbone interact. energy: -0.384
local terms energy: -70.784994
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -13.997
flat angles C4'-P-C4' energy: -12.374
flat angles P-C4'-P energy: -11.055
tors. eta vs tors. theta energy: -17.265
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -199.292095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.292095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.341328 (E_RNA)
where:
Base-Base interactions energy: -123.840
where: short stacking energy: -54.730
Base-Backbone interact. energy: -1.320
local terms energy: -75.181269
where:
bonds (distance) C4'-P energy: -15.312
bonds (distance) P-C4' energy: -20.942
flat angles C4'-P-C4' energy: -15.048
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: -11.605
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -192.596081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.596081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.696274 (E_RNA)
where:
Base-Base interactions energy: -124.476
where: short stacking energy: -43.816
Base-Backbone interact. energy: -0.594
local terms energy: -68.206874
where:
bonds (distance) C4'-P energy: -15.445
bonds (distance) P-C4' energy: -16.769
flat angles C4'-P-C4' energy: -17.680
flat angles P-C4'-P energy: -7.700
tors. eta vs tors. theta energy: -10.614
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -198.318550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.318550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.579905 (E_RNA)
where:
Base-Base interactions energy: -130.930
where: short stacking energy: -47.488
Base-Backbone interact. energy: -1.018
local terms energy: -66.631853
where:
bonds (distance) C4'-P energy: -15.315
bonds (distance) P-C4' energy: -15.223
flat angles C4'-P-C4' energy: -16.798
flat angles P-C4'-P energy: -12.929
tors. eta vs tors. theta energy: -6.367
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: 5
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -189.683435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.683435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.071911 (E_RNA)
where:
Base-Base interactions energy: -124.311
where: short stacking energy: -46.199
Base-Backbone interact. energy: -0.277
local terms energy: -65.484153
where:
bonds (distance) C4'-P energy: -14.057
bonds (distance) P-C4' energy: -17.834
flat angles C4'-P-C4' energy: -15.164
flat angles P-C4'-P energy: -11.295
tors. eta vs tors. theta energy: -7.135
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -130.357988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.357988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.254635 (E_RNA)
where:
Base-Base interactions energy: -91.110
where: short stacking energy: -34.915
Base-Backbone interact. energy: 5.536
local terms energy: -49.178553
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -16.245
flat angles C4'-P-C4' energy: -11.697
flat angles P-C4'-P energy: 0.281
tors. eta vs tors. theta energy: -6.186
Dist. restrs. and SS energy: 3.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -101.180483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.180483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.487174 (E_RNA)
where:
Base-Base interactions energy: -60.610
where: short stacking energy: -16.286
Base-Backbone interact. energy: -0.103
local terms energy: -53.224856
where:
bonds (distance) C4'-P energy: -13.495
bonds (distance) P-C4' energy: -12.249
flat angles C4'-P-C4' energy: -9.934
flat angles P-C4'-P energy: -11.882
tors. eta vs tors. theta energy: -5.664
Dist. restrs. and SS energy: 7.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.451 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -249.490299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.490299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.531539 (E_RNA)
where:
Base-Base interactions energy: -166.302
where: short stacking energy: -74.195
Base-Backbone interact. energy: -0.003
local terms energy: -83.468126
where:
bonds (distance) C4'-P energy: -12.380
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -17.301
flat angles P-C4'-P energy: -12.769
tors. eta vs tors. theta energy: -23.590
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -214.833155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.833155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.005184 (E_RNA)
where:
Base-Base interactions energy: -147.533
where: short stacking energy: -66.372
Base-Backbone interact. energy: -0.567
local terms energy: -68.290683
where:
bonds (distance) C4'-P energy: -9.566
bonds (distance) P-C4' energy: -17.132
flat angles C4'-P-C4' energy: -12.140
flat angles P-C4'-P energy: -13.616
tors. eta vs tors. theta energy: -15.838
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -203.956336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.956336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.524812 (E_RNA)
where:
Base-Base interactions energy: -142.246
where: short stacking energy: -54.057
Base-Backbone interact. energy: -1.071
local terms energy: -61.208058
where:
bonds (distance) C4'-P energy: -15.659
bonds (distance) P-C4' energy: -12.563
flat angles C4'-P-C4' energy: -10.683
flat angles P-C4'-P energy: -11.618
tors. eta vs tors. theta energy: -10.685
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -191.543142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.543142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.857703 (E_RNA)
where:
Base-Base interactions energy: -121.757
where: short stacking energy: -45.417
Base-Backbone interact. energy: -0.579
local terms energy: -69.858427
where:
bonds (distance) C4'-P energy: -17.618
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -14.513
flat angles P-C4'-P energy: -9.783
tors. eta vs tors. theta energy: -9.096
Dist. restrs. and SS energy: 0.315 (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: 163
Temperature: 1.157143
Total energy: -187.565360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.565360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.999103 (E_RNA)
where:
Base-Base interactions energy: -129.190
where: short stacking energy: -42.489
Base-Backbone interact. energy: -0.506
local terms energy: -58.302684
where:
bonds (distance) C4'-P energy: -11.106
bonds (distance) P-C4' energy: -15.705
flat angles C4'-P-C4' energy: -13.396
flat angles P-C4'-P energy: -10.422
tors. eta vs tors. theta energy: -7.674
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -164.694161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.694161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.085467 (E_RNA)
where:
Base-Base interactions energy: -111.011
where: short stacking energy: -31.302
Base-Backbone interact. energy: -0.118
local terms energy: -58.549666
where:
bonds (distance) C4'-P energy: -15.444
bonds (distance) P-C4' energy: -12.060
flat angles C4'-P-C4' energy: -9.965
flat angles P-C4'-P energy: -9.554
tors. eta vs tors. theta energy: -11.525
Dist. restrs. and SS energy: 4.391 (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: 5
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -163.840058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.840058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.261297 (E_RNA)
where:
Base-Base interactions energy: -112.941
where: short stacking energy: -39.747
Base-Backbone interact. energy: -0.256
local terms energy: -52.063544
where:
bonds (distance) C4'-P energy: -7.024
bonds (distance) P-C4' energy: -17.992
flat angles C4'-P-C4' energy: -12.095
flat angles P-C4'-P energy: -8.411
tors. eta vs tors. theta energy: -6.541
Dist. restrs. and SS energy: 1.421 (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: 4
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -137.803306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.803306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.514736 (E_RNA)
where:
Base-Base interactions energy: -85.180
where: short stacking energy: -28.532
Base-Backbone interact. energy: -0.157
local terms energy: -57.026220
where:
bonds (distance) C4'-P energy: -15.974
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -12.076
flat angles P-C4'-P energy: -6.828
tors. eta vs tors. theta energy: -3.984
Dist. restrs. and SS energy: 3.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -238.271124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.271124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.596110 (E_RNA)
where:
Base-Base interactions energy: -149.613
where: short stacking energy: -66.677
Base-Backbone interact. energy: -0.001
local terms energy: -88.982096
where:
bonds (distance) C4'-P energy: -19.770
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -11.344
flat angles P-C4'-P energy: -15.297
tors. eta vs tors. theta energy: -23.498
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: 2, replica: 8
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -229.423611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.423611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.634411 (E_RNA)
where:
Base-Base interactions energy: -153.983
where: short stacking energy: -64.219
Base-Backbone interact. energy: -0.507
local terms energy: -75.144006
where:
bonds (distance) C4'-P energy: -16.645
bonds (distance) P-C4' energy: -12.392
flat angles C4'-P-C4' energy: -17.520
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -15.391
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: 3
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -208.879852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.879852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.086511 (E_RNA)
where:
Base-Base interactions energy: -141.210
where: short stacking energy: -58.235
Base-Backbone interact. energy: -1.100
local terms energy: -66.776417
where:
bonds (distance) C4'-P energy: -10.704
bonds (distance) P-C4' energy: -20.063
flat angles C4'-P-C4' energy: -13.873
flat angles P-C4'-P energy: -10.287
tors. eta vs tors. theta energy: -11.850
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -191.870563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.870563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.249153 (E_RNA)
where:
Base-Base interactions energy: -129.752
where: short stacking energy: -51.508
Base-Backbone interact. energy: -0.087
local terms energy: -67.721705
where:
bonds (distance) C4'-P energy: -12.011
bonds (distance) P-C4' energy: -17.825
flat angles C4'-P-C4' energy: -16.981
flat angles P-C4'-P energy: -8.909
tors. eta vs tors. theta energy: -11.996
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.312 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -173.665254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.665254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.843756 (E_RNA)
where:
Base-Base interactions energy: -110.997
where: short stacking energy: -42.158
Base-Backbone interact. energy: -0.936
local terms energy: -62.910100
where:
bonds (distance) C4'-P energy: -15.080
bonds (distance) P-C4' energy: -19.738
flat angles C4'-P-C4' energy: -7.344
flat angles P-C4'-P energy: -9.120
tors. eta vs tors. theta energy: -11.627
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -158.536394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.536394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.376121 (E_RNA)
where:
Base-Base interactions energy: -99.991
where: short stacking energy: -33.327
Base-Backbone interact. energy: -0.385
local terms energy: -62.000356
where:
bonds (distance) C4'-P energy: -8.600
bonds (distance) P-C4' energy: -21.536
flat angles C4'-P-C4' energy: -13.492
flat angles P-C4'-P energy: -8.646
tors. eta vs tors. theta energy: -9.727
Dist. restrs. and SS energy: 3.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -208.863541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.863541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.356664 (E_RNA)
where:
Base-Base interactions energy: -130.736
where: short stacking energy: -52.211
Base-Backbone interact. energy: -0.139
local terms energy: -78.482191
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -15.517
flat angles C4'-P-C4' energy: -19.149
flat angles P-C4'-P energy: -13.199
tors. eta vs tors. theta energy: -13.530
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -164.534967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.534967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.844232 (E_RNA)
where:
Base-Base interactions energy: -108.199
where: short stacking energy: -45.802
Base-Backbone interact. energy: -0.225
local terms energy: -60.683881
where:
bonds (distance) C4'-P energy: -17.826
bonds (distance) P-C4' energy: -15.560
flat angles C4'-P-C4' energy: -15.070
flat angles P-C4'-P energy: -9.275
tors. eta vs tors. theta energy: -2.952
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -237.079496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.079496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.619929 (E_RNA)
where:
Base-Base interactions energy: -165.197
where: short stacking energy: -70.470
Base-Backbone interact. energy: 1.263
local terms energy: -73.686386
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -12.090
flat angles C4'-P-C4' energy: -14.716
flat angles P-C4'-P energy: -13.498
tors. eta vs tors. theta energy: -19.516
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -223.884238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.884238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.982119 (E_RNA)
where:
Base-Base interactions energy: -147.702
where: short stacking energy: -59.845
Base-Backbone interact. energy: -0.612
local terms energy: -75.667555
where:
bonds (distance) C4'-P energy: -15.780
bonds (distance) P-C4' energy: -15.013
flat angles C4'-P-C4' energy: -18.282
flat angles P-C4'-P energy: -10.002
tors. eta vs tors. theta energy: -16.590
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: 3
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -203.918249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.918249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.093503 (E_RNA)
where:
Base-Base interactions energy: -138.491
where: short stacking energy: -53.973
Base-Backbone interact. energy: -1.460
local terms energy: -64.142385
where:
bonds (distance) C4'-P energy: -16.869
bonds (distance) P-C4' energy: -15.328
flat angles C4'-P-C4' energy: -15.484
flat angles P-C4'-P energy: -7.348
tors. eta vs tors. theta energy: -9.114
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: 6
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -200.925567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.925567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.722816 (E_RNA)
where:
Base-Base interactions energy: -130.175
where: short stacking energy: -53.433
Base-Backbone interact. energy: -0.509
local terms energy: -73.101675
where:
bonds (distance) C4'-P energy: -14.169
bonds (distance) P-C4' energy: -18.464
flat angles C4'-P-C4' energy: -17.047
flat angles P-C4'-P energy: -12.406
tors. eta vs tors. theta energy: -11.016
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -170.176071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.176071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.623998 (E_RNA)
where:
Base-Base interactions energy: -112.373
where: short stacking energy: -43.466
Base-Backbone interact. energy: -0.599
local terms energy: -60.652019
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -11.288
flat angles C4'-P-C4' energy: -10.135
flat angles P-C4'-P energy: -11.890
tors. eta vs tors. theta energy: -10.418
Dist. restrs. and SS energy: 3.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -190.099935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.099935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.139563 (E_RNA)
where:
Base-Base interactions energy: -128.630
where: short stacking energy: -48.883
Base-Backbone interact. energy: -0.169
local terms energy: -62.340381
where:
bonds (distance) C4'-P energy: -12.526
bonds (distance) P-C4' energy: -10.410
flat angles C4'-P-C4' energy: -16.009
flat angles P-C4'-P energy: -11.209
tors. eta vs tors. theta energy: -12.185
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -169.512370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.512370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.892421 (E_RNA)
where:
Base-Base interactions energy: -109.012
where: short stacking energy: -52.561
Base-Backbone interact. energy: -0.314
local terms energy: -68.377785
where:
bonds (distance) C4'-P energy: -15.266
bonds (distance) P-C4' energy: -13.540
flat angles C4'-P-C4' energy: -14.520
flat angles P-C4'-P energy: -7.550
tors. eta vs tors. theta energy: -17.501
Dist. restrs. and SS energy: 6.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -167.502624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.502624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.669420 (E_RNA)
where:
Base-Base interactions energy: -110.464
where: short stacking energy: -43.234
Base-Backbone interact. energy: -0.093
local terms energy: -58.521405
where:
bonds (distance) C4'-P energy: -13.056
bonds (distance) P-C4' energy: -14.837
flat angles C4'-P-C4' energy: -12.673
flat angles P-C4'-P energy: -7.125
tors. eta vs tors. theta energy: -10.831
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -238.002674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.002674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.282323 (E_RNA)
where:
Base-Base interactions energy: -156.427
where: short stacking energy: -69.490
Base-Backbone interact. energy: -0.074
local terms energy: -81.780747
where:
bonds (distance) C4'-P energy: -11.009
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -17.546
flat angles P-C4'-P energy: -13.977
tors. eta vs tors. theta energy: -19.704
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -219.409616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.409616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.805432 (E_RNA)
where:
Base-Base interactions energy: -144.237
where: short stacking energy: -57.041
Base-Backbone interact. energy: -0.849
local terms energy: -74.719023
where:
bonds (distance) C4'-P energy: -16.822
bonds (distance) P-C4' energy: -15.469
flat angles C4'-P-C4' energy: -13.930
flat angles P-C4'-P energy: -13.766
tors. eta vs tors. theta energy: -14.731
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: 3
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -201.761094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.761094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.149987 (E_RNA)
where:
Base-Base interactions energy: -127.643
where: short stacking energy: -48.943
Base-Backbone interact. energy: -1.267
local terms energy: -73.240337
where:
bonds (distance) C4'-P energy: -15.092
bonds (distance) P-C4' energy: -19.868
flat angles C4'-P-C4' energy: -14.866
flat angles P-C4'-P energy: -13.001
tors. eta vs tors. theta energy: -10.414
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: 6
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -212.973892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.973892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.081330 (E_RNA)
where:
Base-Base interactions energy: -140.461
where: short stacking energy: -52.263
Base-Backbone interact. energy: -0.600
local terms energy: -72.144463
where:
bonds (distance) C4'-P energy: -17.064
bonds (distance) P-C4' energy: -15.910
flat angles C4'-P-C4' energy: -15.277
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -10.497
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -188.281420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.281420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.086290 (E_RNA)
where:
Base-Base interactions energy: -135.146
where: short stacking energy: -53.012
Base-Backbone interact. energy: -0.230
local terms energy: -53.710343
where:
bonds (distance) C4'-P energy: -10.467
bonds (distance) P-C4' energy: -9.070
flat angles C4'-P-C4' energy: -9.951
flat angles P-C4'-P energy: -8.529
tors. eta vs tors. theta energy: -15.694
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: 6, replica: 1
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -175.860288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.860288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.139019 (E_RNA)
where:
Base-Base interactions energy: -117.608
where: short stacking energy: -42.149
Base-Backbone interact. energy: -0.851
local terms energy: -58.680448
where:
bonds (distance) C4'-P energy: -16.143
bonds (distance) P-C4' energy: -12.592
flat angles C4'-P-C4' energy: -13.025
flat angles P-C4'-P energy: -11.341
tors. eta vs tors. theta energy: -5.581
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -158.608563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.608563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.458709 (E_RNA)
where:
Base-Base interactions energy: -107.722
where: short stacking energy: -43.185
Base-Backbone interact. energy: -0.314
local terms energy: -53.192511
where:
bonds (distance) C4'-P energy: -8.154
bonds (distance) P-C4' energy: -12.085
flat angles C4'-P-C4' energy: -11.957
flat angles P-C4'-P energy: -11.764
tors. eta vs tors. theta energy: -9.233
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -163.144602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.144602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.440966 (E_RNA)
where:
Base-Base interactions energy: -94.314
where: short stacking energy: -41.353
Base-Backbone interact. energy: -0.251
local terms energy: -70.869435
where:
bonds (distance) C4'-P energy: -13.271
bonds (distance) P-C4' energy: -19.239
flat angles C4'-P-C4' energy: -17.743
flat angles P-C4'-P energy: -13.099
tors. eta vs tors. theta energy: -7.518
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -238.779738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.779738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.382441 (E_RNA)
where:
Base-Base interactions energy: -151.817
where: short stacking energy: -64.395
Base-Backbone interact. energy: -0.044
local terms energy: -87.521307
where:
bonds (distance) C4'-P energy: -16.114
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -18.729
flat angles P-C4'-P energy: -12.965
tors. eta vs tors. theta energy: -18.911
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: 2, replica: 3
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -200.913305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.913305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.216877 (E_RNA)
where:
Base-Base interactions energy: -133.825
where: short stacking energy: -51.766
Base-Backbone interact. energy: -0.715
local terms energy: -66.677024
where:
bonds (distance) C4'-P energy: -15.834
bonds (distance) P-C4' energy: -11.102
flat angles C4'-P-C4' energy: -14.147
flat angles P-C4'-P energy: -10.932
tors. eta vs tors. theta energy: -14.662
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -217.340890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.340890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.511376 (E_RNA)
where:
Base-Base interactions energy: -142.982
where: short stacking energy: -56.513
Base-Backbone interact. energy: -0.679
local terms energy: -73.850437
where:
bonds (distance) C4'-P energy: -12.481
bonds (distance) P-C4' energy: -18.970
flat angles C4'-P-C4' energy: -17.773
flat angles P-C4'-P energy: -8.017
tors. eta vs tors. theta energy: -16.609
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: 6
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -201.461441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.461441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.559670 (E_RNA)
where:
Base-Base interactions energy: -138.957
where: short stacking energy: -53.558
Base-Backbone interact. energy: -0.564
local terms energy: -62.039102
where:
bonds (distance) C4'-P energy: -11.698
bonds (distance) P-C4' energy: -11.962
flat angles C4'-P-C4' energy: -17.635
flat angles P-C4'-P energy: -11.371
tors. eta vs tors. theta energy: -9.373
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -193.978110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.978110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.224357 (E_RNA)
where:
Base-Base interactions energy: -130.670
where: short stacking energy: -48.737
Base-Backbone interact. energy: -0.189
local terms energy: -63.541569
where:
bonds (distance) C4'-P energy: -12.227
bonds (distance) P-C4' energy: -16.489
flat angles C4'-P-C4' energy: -14.306
flat angles P-C4'-P energy: -6.529
tors. eta vs tors. theta energy: -13.991
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -175.459725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.459725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.260586 (E_RNA)
where:
Base-Base interactions energy: -116.660
where: short stacking energy: -49.332
Base-Backbone interact. energy: 1.402
local terms energy: -62.391401
where:
bonds (distance) C4'-P energy: -14.927
bonds (distance) P-C4' energy: -13.254
flat angles C4'-P-C4' energy: -12.424
flat angles P-C4'-P energy: -8.650
tors. eta vs tors. theta energy: -13.137
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -156.014286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.014286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.124416 (E_RNA)
where:
Base-Base interactions energy: -102.295
where: short stacking energy: -28.823
Base-Backbone interact. energy: -0.717
local terms energy: -54.113017
where:
bonds (distance) C4'-P energy: -15.418
bonds (distance) P-C4' energy: -14.596
flat angles C4'-P-C4' energy: -14.684
flat angles P-C4'-P energy: -6.061
tors. eta vs tors. theta energy: -3.354
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -171.776944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.776944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.893430 (E_RNA)
where:
Base-Base interactions energy: -111.283
where: short stacking energy: -46.504
Base-Backbone interact. energy: 1.316
local terms energy: -63.596348
where:
bonds (distance) C4'-P energy: -12.964
bonds (distance) P-C4' energy: -10.349
flat angles C4'-P-C4' energy: -18.110
flat angles P-C4'-P energy: -11.386
tors. eta vs tors. theta energy: -10.787
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -237.252620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.252620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.533972 (E_RNA)
where:
Base-Base interactions energy: -161.094
where: short stacking energy: -63.821
Base-Backbone interact. energy: -0.110
local terms energy: -76.330933
where:
bonds (distance) C4'-P energy: -16.215
bonds (distance) P-C4' energy: -14.338
flat angles C4'-P-C4' energy: -17.662
flat angles P-C4'-P energy: -13.572
tors. eta vs tors. theta energy: -14.543
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -211.135837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.135837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.339506 (E_RNA)
where:
Base-Base interactions energy: -134.752
where: short stacking energy: -53.077
Base-Backbone interact. energy: -0.574
local terms energy: -76.013913
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -18.121
flat angles C4'-P-C4' energy: -20.225
flat angles P-C4'-P energy: -9.037
tors. eta vs tors. theta energy: -12.243
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -215.843488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.843488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.314820 (E_RNA)
where:
Base-Base interactions energy: -141.943
where: short stacking energy: -65.643
Base-Backbone interact. energy: -0.512
local terms energy: -73.859471
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -19.031
flat angles C4'-P-C4' energy: -12.418
flat angles P-C4'-P energy: -13.405
tors. eta vs tors. theta energy: -13.115
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: 4, replica: 8
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -220.696589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.696589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.766031 (E_RNA)
where:
Base-Base interactions energy: -144.585
where: short stacking energy: -57.152
Base-Backbone interact. energy: -0.972
local terms energy: -75.208813
where:
bonds (distance) C4'-P energy: -14.756
bonds (distance) P-C4' energy: -18.420
flat angles C4'-P-C4' energy: -16.474
flat angles P-C4'-P energy: -11.593
tors. eta vs tors. theta energy: -13.965
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: 168
Temperature: 1.157143
Total energy: -189.812905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.812905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.564692 (E_RNA)
where:
Base-Base interactions energy: -135.284
where: short stacking energy: -56.283
Base-Backbone interact. energy: -0.479
local terms energy: -55.007785
where:
bonds (distance) C4'-P energy: -12.714
bonds (distance) P-C4' energy: -10.097
flat angles C4'-P-C4' energy: -13.080
flat angles P-C4'-P energy: -7.051
tors. eta vs tors. theta energy: -12.066
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -168.059074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.059074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.511854 (E_RNA)
where:
Base-Base interactions energy: -110.376
where: short stacking energy: -47.971
Base-Backbone interact. energy: -0.070
local terms energy: -59.409322
where:
bonds (distance) C4'-P energy: -15.021
bonds (distance) P-C4' energy: -14.317
flat angles C4'-P-C4' energy: -13.371
flat angles P-C4'-P energy: -6.264
tors. eta vs tors. theta energy: -10.436
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -175.303785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.303785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.097113 (E_RNA)
where:
Base-Base interactions energy: -120.201
where: short stacking energy: -52.555
Base-Backbone interact. energy: -0.217
local terms energy: -55.678463
where:
bonds (distance) C4'-P energy: -13.506
bonds (distance) P-C4' energy: -11.411
flat angles C4'-P-C4' energy: -12.200
flat angles P-C4'-P energy: -5.230
tors. eta vs tors. theta energy: -13.331
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: 8, replica: 1
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -160.805008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.805008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.404959 (E_RNA)
where:
Base-Base interactions energy: -106.993
where: short stacking energy: -41.339
Base-Backbone interact. energy: -0.486
local terms energy: -53.926575
where:
bonds (distance) C4'-P energy: -12.792
bonds (distance) P-C4' energy: -12.456
flat angles C4'-P-C4' energy: -13.374
flat angles P-C4'-P energy: -8.068
tors. eta vs tors. theta energy: -7.236
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: 1, replica: 7
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -235.836941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.836941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.118271 (E_RNA)
where:
Base-Base interactions energy: -153.135
where: short stacking energy: -63.818
Base-Backbone interact. energy: -0.035
local terms energy: -82.948685
where:
bonds (distance) C4'-P energy: -18.330
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -15.882
flat angles P-C4'-P energy: -9.861
tors. eta vs tors. theta energy: -19.141
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -222.800865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.800865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.131746 (E_RNA)
where:
Base-Base interactions energy: -153.309
where: short stacking energy: -64.265
Base-Backbone interact. energy: 0.051
local terms energy: -69.873066
where:
bonds (distance) C4'-P energy: -14.588
bonds (distance) P-C4' energy: -16.608
flat angles C4'-P-C4' energy: -10.688
flat angles P-C4'-P energy: -12.840
tors. eta vs tors. theta energy: -15.149
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: 3
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -198.231447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.231447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.753447 (E_RNA)
where:
Base-Base interactions energy: -130.391
where: short stacking energy: -48.719
Base-Backbone interact. energy: -0.995
local terms energy: -67.368200
where:
bonds (distance) C4'-P energy: -12.037
bonds (distance) P-C4' energy: -13.384
flat angles C4'-P-C4' energy: -17.142
flat angles P-C4'-P energy: -9.773
tors. eta vs tors. theta energy: -15.032
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: 4, replica: 8
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -218.214830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.214830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.565754 (E_RNA)
where:
Base-Base interactions energy: -144.380
where: short stacking energy: -60.404
Base-Backbone interact. energy: -0.920
local terms energy: -73.266002
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -16.626
flat angles C4'-P-C4' energy: -16.804
flat angles P-C4'-P energy: -10.538
tors. eta vs tors. theta energy: -13.933
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -205.598499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.598499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.851930 (E_RNA)
where:
Base-Base interactions energy: -137.965
where: short stacking energy: -52.021
Base-Backbone interact. energy: -0.103
local terms energy: -67.784041
where:
bonds (distance) C4'-P energy: -13.142
bonds (distance) P-C4' energy: -16.873
flat angles C4'-P-C4' energy: -15.649
flat angles P-C4'-P energy: -9.510
tors. eta vs tors. theta energy: -12.610
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: 6, replica: 2
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -193.141126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.141126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.519044 (E_RNA)
where:
Base-Base interactions energy: -129.564
where: short stacking energy: -51.134
Base-Backbone interact. energy: 0.250
local terms energy: -64.310788
where:
bonds (distance) C4'-P energy: -12.309
bonds (distance) P-C4' energy: -13.729
flat angles C4'-P-C4' energy: -12.163
flat angles P-C4'-P energy: -9.510
tors. eta vs tors. theta energy: -16.600
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -173.699378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.699378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.414295 (E_RNA)
where:
Base-Base interactions energy: -119.342
where: short stacking energy: -39.453
Base-Backbone interact. energy: -0.192
local terms energy: -54.880631
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -18.035
flat angles C4'-P-C4' energy: -11.326
flat angles P-C4'-P energy: -11.144
tors. eta vs tors. theta energy: -7.293
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -178.532687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.532687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.293892 (E_RNA)
where:
Base-Base interactions energy: -117.552
where: short stacking energy: -38.106
Base-Backbone interact. energy: -0.786
local terms energy: -60.956015
where:
bonds (distance) C4'-P energy: -8.694
bonds (distance) P-C4' energy: -18.691
flat angles C4'-P-C4' energy: -14.343
flat angles P-C4'-P energy: -8.660
tors. eta vs tors. theta energy: -10.568
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -242.098604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.098604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.241984 (E_RNA)
where:
Base-Base interactions energy: -158.865
where: short stacking energy: -71.961
Base-Backbone interact. energy: -0.011
local terms energy: -86.111211
where:
bonds (distance) C4'-P energy: -17.469
bonds (distance) P-C4' energy: -17.129
flat angles C4'-P-C4' energy: -16.274
flat angles P-C4'-P energy: -12.096
tors. eta vs tors. theta energy: -23.144
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.745 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -233.956234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.956234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.122238 (E_RNA)
where:
Base-Base interactions energy: -155.565
where: short stacking energy: -71.165
Base-Backbone interact. energy: -0.420
local terms energy: -78.137275
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -15.451
flat angles C4'-P-C4' energy: -16.347
flat angles P-C4'-P energy: -12.871
tors. eta vs tors. theta energy: -16.582
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: 8
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -214.349764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.349764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.505106 (E_RNA)
where:
Base-Base interactions energy: -141.312
where: short stacking energy: -55.282
Base-Backbone interact. energy: -0.497
local terms energy: -72.696958
where:
bonds (distance) C4'-P energy: -13.971
bonds (distance) P-C4' energy: -15.282
flat angles C4'-P-C4' energy: -18.924
flat angles P-C4'-P energy: -10.604
tors. eta vs tors. theta energy: -13.915
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -190.497853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.497853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.556550 (E_RNA)
where:
Base-Base interactions energy: -125.921
where: short stacking energy: -44.488
Base-Backbone interact. energy: -0.558
local terms energy: -64.077540
where:
bonds (distance) C4'-P energy: -14.431
bonds (distance) P-C4' energy: -16.757
flat angles C4'-P-C4' energy: -12.111
flat angles P-C4'-P energy: -14.807
tors. eta vs tors. theta energy: -5.971
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: 5
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -187.149824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.149824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.258156 (E_RNA)
where:
Base-Base interactions energy: -117.366
where: short stacking energy: -43.911
Base-Backbone interact. energy: -0.181
local terms energy: -69.711673
where:
bonds (distance) C4'-P energy: -16.807
bonds (distance) P-C4' energy: -17.020
flat angles C4'-P-C4' energy: -13.458
flat angles P-C4'-P energy: -10.671
tors. eta vs tors. theta energy: -11.755
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: 6, replica: 2
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -207.922503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.922503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.070941 (E_RNA)
where:
Base-Base interactions energy: -137.618
where: short stacking energy: -59.111
Base-Backbone interact. energy: -0.353
local terms energy: -71.100268
where:
bonds (distance) C4'-P energy: -15.462
bonds (distance) P-C4' energy: -13.953
flat angles C4'-P-C4' energy: -14.975
flat angles P-C4'-P energy: -5.194
tors. eta vs tors. theta energy: -21.517
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: 1
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -179.453620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.453620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.014076 (E_RNA)
where:
Base-Base interactions energy: -118.137
where: short stacking energy: -42.582
Base-Backbone interact. energy: -2.467
local terms energy: -59.409801
where:
bonds (distance) C4'-P energy: -12.852
bonds (distance) P-C4' energy: -13.211
flat angles C4'-P-C4' energy: -14.014
flat angles P-C4'-P energy: -12.091
tors. eta vs tors. theta energy: -7.241
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: 8, replica: 4
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -163.765865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.765865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.142828 (E_RNA)
where:
Base-Base interactions energy: -121.400
where: short stacking energy: -49.186
Base-Backbone interact. energy: -0.233
local terms energy: -42.510068
where:
bonds (distance) C4'-P energy: -5.876
bonds (distance) P-C4' energy: -13.164
flat angles C4'-P-C4' energy: -7.759
flat angles P-C4'-P energy: -3.801
tors. eta vs tors. theta energy: -11.910
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: 1, replica: 7
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -244.165034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.165034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.240470 (E_RNA)
where:
Base-Base interactions energy: -159.473
where: short stacking energy: -76.376
Base-Backbone interact. energy: -0.002
local terms energy: -86.865171
where:
bonds (distance) C4'-P energy: -18.790
bonds (distance) P-C4' energy: -14.667
flat angles C4'-P-C4' energy: -18.608
flat angles P-C4'-P energy: -12.414
tors. eta vs tors. theta energy: -22.387
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -229.311540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.311540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.447574 (E_RNA)
where:
Base-Base interactions energy: -152.942
where: short stacking energy: -63.442
Base-Backbone interact. energy: -0.848
local terms energy: -75.657468
where:
bonds (distance) C4'-P energy: -16.286
bonds (distance) P-C4' energy: -13.749
flat angles C4'-P-C4' energy: -18.256
flat angles P-C4'-P energy: -12.844
tors. eta vs tors. theta energy: -14.523
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -228.143547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.143547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.237961 (E_RNA)
where:
Base-Base interactions energy: -145.360
where: short stacking energy: -64.258
Base-Backbone interact. energy: 0.221
local terms energy: -83.155074
where:
bonds (distance) C4'-P energy: -15.643
bonds (distance) P-C4' energy: -14.123
flat angles C4'-P-C4' energy: -19.735
flat angles P-C4'-P energy: -14.848
tors. eta vs tors. theta energy: -18.806
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -177.171059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.171059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.257448 (E_RNA)
where:
Base-Base interactions energy: -126.896
where: short stacking energy: -44.064
Base-Backbone interact. energy: -0.126
local terms energy: -50.235457
where:
bonds (distance) C4'-P energy: -4.775
bonds (distance) P-C4' energy: -10.465
flat angles C4'-P-C4' energy: -14.095
flat angles P-C4'-P energy: -11.874
tors. eta vs tors. theta energy: -9.027
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -200.078832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.078832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.877828 (E_RNA)
where:
Base-Base interactions energy: -128.329
where: short stacking energy: -51.350
Base-Backbone interact. energy: -1.050
local terms energy: -71.498286
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -10.904
flat angles P-C4'-P energy: -12.608
tors. eta vs tors. theta energy: -12.219
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: 6, replica: 1
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -193.950235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.950235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.035418 (E_RNA)
where:
Base-Base interactions energy: -131.444
where: short stacking energy: -46.818
Base-Backbone interact. energy: -0.885
local terms energy: -62.706248
where:
bonds (distance) C4'-P energy: -16.611
bonds (distance) P-C4' energy: -16.997
flat angles C4'-P-C4' energy: -7.712
flat angles P-C4'-P energy: -12.025
tors. eta vs tors. theta energy: -9.361
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -194.290171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.290171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.598619 (E_RNA)
where:
Base-Base interactions energy: -128.433
where: short stacking energy: -57.137
Base-Backbone interact. energy: 0.662
local terms energy: -68.827607
where:
bonds (distance) C4'-P energy: -15.296
bonds (distance) P-C4' energy: -9.398
flat angles C4'-P-C4' energy: -18.969
flat angles P-C4'-P energy: -8.724
tors. eta vs tors. theta energy: -16.442
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -167.415176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.415176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.189944 (E_RNA)
where:
Base-Base interactions energy: -106.956
where: short stacking energy: -37.878
Base-Backbone interact. energy: -0.064
local terms energy: -61.541221
where:
bonds (distance) C4'-P energy: -9.746
bonds (distance) P-C4' energy: -15.348
flat angles C4'-P-C4' energy: -10.747
flat angles P-C4'-P energy: -14.308
tors. eta vs tors. theta energy: -11.392
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -233.074042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.074042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.221749 (E_RNA)
where:
Base-Base interactions energy: -151.485
where: short stacking energy: -64.843
Base-Backbone interact. energy: -0.889
local terms energy: -80.847178
where:
bonds (distance) C4'-P energy: -16.634
bonds (distance) P-C4' energy: -16.588
flat angles C4'-P-C4' energy: -16.976
flat angles P-C4'-P energy: -14.231
tors. eta vs tors. theta energy: -16.418
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -253.618259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.618259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.832627 (E_RNA)
where:
Base-Base interactions energy: -166.126
where: short stacking energy: -73.688
Base-Backbone interact. energy: -0.001
local terms energy: -88.168961
where:
bonds (distance) C4'-P energy: -13.353
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -20.677
flat angles P-C4'-P energy: -12.636
tors. eta vs tors. theta energy: -23.217
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -223.757242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.757242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.200411 (E_RNA)
where:
Base-Base interactions energy: -148.214
where: short stacking energy: -69.713
Base-Backbone interact. energy: -0.215
local terms energy: -75.924080
where:
bonds (distance) C4'-P energy: -14.488
bonds (distance) P-C4' energy: -16.018
flat angles C4'-P-C4' energy: -18.613
flat angles P-C4'-P energy: -8.881
tors. eta vs tors. theta energy: -17.924
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -192.559681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.559681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.069971 (E_RNA)
where:
Base-Base interactions energy: -126.603
where: short stacking energy: -43.191
Base-Backbone interact. energy: -0.353
local terms energy: -66.766401
where:
bonds (distance) C4'-P energy: -15.969
bonds (distance) P-C4' energy: -19.527
flat angles C4'-P-C4' energy: -9.081
flat angles P-C4'-P energy: -10.487
tors. eta vs tors. theta energy: -11.702
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -190.680494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.680494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.532706 (E_RNA)
where:
Base-Base interactions energy: -125.976
where: short stacking energy: -49.916
Base-Backbone interact. energy: -1.108
local terms energy: -64.449222
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -17.332
flat angles C4'-P-C4' energy: -12.700
flat angles P-C4'-P energy: -8.435
tors. eta vs tors. theta energy: -13.171
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: 6, replica: 1
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -174.713920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.713920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.054861 (E_RNA)
where:
Base-Base interactions energy: -118.546
where: short stacking energy: -39.877
Base-Backbone interact. energy: 0.149
local terms energy: -56.658704
where:
bonds (distance) C4'-P energy: -7.637
bonds (distance) P-C4' energy: -14.272
flat angles C4'-P-C4' energy: -15.673
flat angles P-C4'-P energy: -9.869
tors. eta vs tors. theta energy: -9.208
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: 7, replica: 4
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -180.094162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.094162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.024914 (E_RNA)
where:
Base-Base interactions energy: -124.946
where: short stacking energy: -53.885
Base-Backbone interact. energy: -0.171
local terms energy: -55.908026
where:
bonds (distance) C4'-P energy: -13.424
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -5.611
flat angles P-C4'-P energy: -11.260
tors. eta vs tors. theta energy: -7.608
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -163.295838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.295838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.043343 (E_RNA)
where:
Base-Base interactions energy: -108.966
where: short stacking energy: -45.411
Base-Backbone interact. energy: -0.361
local terms energy: -56.842499
where:
bonds (distance) C4'-P energy: -6.185
bonds (distance) P-C4' energy: -12.657
flat angles C4'-P-C4' energy: -13.952
flat angles P-C4'-P energy: -5.991
tors. eta vs tors. theta energy: -18.058
Dist. restrs. and SS energy: 2.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -228.106270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.106270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.271378 (E_RNA)
where:
Base-Base interactions energy: -153.456
where: short stacking energy: -58.454
Base-Backbone interact. energy: -0.156
local terms energy: -74.660017
where:
bonds (distance) C4'-P energy: -17.930
bonds (distance) P-C4' energy: -14.678
flat angles C4'-P-C4' energy: -12.814
flat angles P-C4'-P energy: -12.186
tors. eta vs tors. theta energy: -17.053
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -245.248406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.248406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.522044 (E_RNA)
where:
Base-Base interactions energy: -163.014
where: short stacking energy: -78.719
Base-Backbone interact. energy: -0.005
local terms energy: -82.503263
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -17.181
flat angles C4'-P-C4' energy: -13.956
flat angles P-C4'-P energy: -12.326
tors. eta vs tors. theta energy: -22.239
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: 3, replica: 6
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -224.078577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.078577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.423930 (E_RNA)
where:
Base-Base interactions energy: -147.061
where: short stacking energy: -63.903
Base-Backbone interact. energy: -0.472
local terms energy: -76.891068
where:
bonds (distance) C4'-P energy: -13.855
bonds (distance) P-C4' energy: -19.234
flat angles C4'-P-C4' energy: -15.229
flat angles P-C4'-P energy: -13.262
tors. eta vs tors. theta energy: -15.310
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: 5
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -204.383031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.383031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.267135 (E_RNA)
where:
Base-Base interactions energy: -137.219
where: short stacking energy: -60.454
Base-Backbone interact. energy: -0.167
local terms energy: -67.880559
where:
bonds (distance) C4'-P energy: -12.653
bonds (distance) P-C4' energy: -16.990
flat angles C4'-P-C4' energy: -12.109
flat angles P-C4'-P energy: -13.222
tors. eta vs tors. theta energy: -12.907
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: 5, replica: 3
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -195.808677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.808677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.831313 (E_RNA)
where:
Base-Base interactions energy: -147.178
where: short stacking energy: -53.855
Base-Backbone interact. energy: 0.782
local terms energy: -49.435507
where:
bonds (distance) C4'-P energy: -7.671
bonds (distance) P-C4' energy: -11.988
flat angles C4'-P-C4' energy: -11.888
flat angles P-C4'-P energy: -8.062
tors. eta vs tors. theta energy: -9.826
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -190.632149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.632149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.734513 (E_RNA)
where:
Base-Base interactions energy: -121.548
where: short stacking energy: -45.410
Base-Backbone interact. energy: -0.410
local terms energy: -68.776343
where:
bonds (distance) C4'-P energy: -11.246
bonds (distance) P-C4' energy: -15.554
flat angles C4'-P-C4' energy: -19.546
flat angles P-C4'-P energy: -11.139
tors. eta vs tors. theta energy: -11.292
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: 7, replica: 1
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -172.040774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.040774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.385727 (E_RNA)
where:
Base-Base interactions energy: -105.267
where: short stacking energy: -33.214
Base-Backbone interact. energy: -0.787
local terms energy: -66.332123
where:
bonds (distance) C4'-P energy: -18.371
bonds (distance) P-C4' energy: -17.624
flat angles C4'-P-C4' energy: -12.335
flat angles P-C4'-P energy: -11.281
tors. eta vs tors. theta energy: -6.722
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: 8, replica: 2
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -192.234521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.234521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.106198 (E_RNA)
where:
Base-Base interactions energy: -132.767
where: short stacking energy: -54.396
Base-Backbone interact. energy: -0.240
local terms energy: -60.099582
where:
bonds (distance) C4'-P energy: -12.298
bonds (distance) P-C4' energy: -15.642
flat angles C4'-P-C4' energy: -11.160
flat angles P-C4'-P energy: -5.734
tors. eta vs tors. theta energy: -15.265
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -256.352340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.352340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.657352 (E_RNA)
where:
Base-Base interactions energy: -170.772
where: short stacking energy: -79.209
Base-Backbone interact. energy: -0.004
local terms energy: -85.881104
where:
bonds (distance) C4'-P energy: -15.486
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -17.637
flat angles P-C4'-P energy: -10.480
tors. eta vs tors. theta energy: -24.193
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: 174
Temperature: 0.964286
Total energy: -219.244199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.244199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.300880 (E_RNA)
where:
Base-Base interactions energy: -141.640
where: short stacking energy: -54.495
Base-Backbone interact. energy: -0.394
local terms energy: -77.267449
where:
bonds (distance) C4'-P energy: -18.939
bonds (distance) P-C4' energy: -19.340
flat angles C4'-P-C4' energy: -10.106
flat angles P-C4'-P energy: -14.069
tors. eta vs tors. theta energy: -14.813
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -217.496663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.496663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.611685 (E_RNA)
where:
Base-Base interactions energy: -141.954
where: short stacking energy: -58.800
Base-Backbone interact. energy: -0.159
local terms energy: -77.558482
where:
bonds (distance) C4'-P energy: -14.860
bonds (distance) P-C4' energy: -18.170
flat angles C4'-P-C4' energy: -16.427
flat angles P-C4'-P energy: -12.459
tors. eta vs tors. theta energy: -15.642
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -191.675618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.675618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.951463 (E_RNA)
where:
Base-Base interactions energy: -128.530
where: short stacking energy: -44.368
Base-Backbone interact. energy: -0.710
local terms energy: -62.712029
where:
bonds (distance) C4'-P energy: -18.119
bonds (distance) P-C4' energy: -14.116
flat angles C4'-P-C4' energy: -13.963
flat angles P-C4'-P energy: -5.330
tors. eta vs tors. theta energy: -11.184
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: 3
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -199.971871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.971871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.050782 (E_RNA)
where:
Base-Base interactions energy: -145.255
where: short stacking energy: -50.301
Base-Backbone interact. energy: -0.729
local terms energy: -54.066820
where:
bonds (distance) C4'-P energy: -13.718
bonds (distance) P-C4' energy: -6.774
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -6.183
tors. eta vs tors. theta energy: -10.830
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: 6, replica: 4
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -181.775308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.775308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.501592 (E_RNA)
where:
Base-Base interactions energy: -120.889
where: short stacking energy: -43.520
Base-Backbone interact. energy: -0.235
local terms energy: -62.377421
where:
bonds (distance) C4'-P energy: -14.256
bonds (distance) P-C4' energy: -16.178
flat angles C4'-P-C4' energy: -14.513
flat angles P-C4'-P energy: -8.375
tors. eta vs tors. theta energy: -9.056
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -194.217082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.217082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.445948 (E_RNA)
where:
Base-Base interactions energy: -132.605
where: short stacking energy: -49.803
Base-Backbone interact. energy: -0.255
local terms energy: -61.585639
where:
bonds (distance) C4'-P energy: -13.135
bonds (distance) P-C4' energy: -14.306
flat angles C4'-P-C4' energy: -9.955
flat angles P-C4'-P energy: -11.241
tors. eta vs tors. theta energy: -12.949
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -171.589953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.589953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.772131 (E_RNA)
where:
Base-Base interactions energy: -115.028
where: short stacking energy: -39.002
Base-Backbone interact. energy: 2.687
local terms energy: -59.430591
where:
bonds (distance) C4'-P energy: -6.816
bonds (distance) P-C4' energy: -15.977
flat angles C4'-P-C4' energy: -12.264
flat angles P-C4'-P energy: -12.835
tors. eta vs tors. theta energy: -11.538
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: 1, replica: 7
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -249.288701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.288701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.631231 (E_RNA)
where:
Base-Base interactions energy: -169.356
where: short stacking energy: -78.531
Base-Backbone interact. energy: -0.003
local terms energy: -80.272570
where:
bonds (distance) C4'-P energy: -13.466
bonds (distance) P-C4' energy: -10.025
flat angles C4'-P-C4' energy: -18.676
flat angles P-C4'-P energy: -13.285
tors. eta vs tors. theta energy: -24.821
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: 2, replica: 5
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -226.261922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.261922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.396189 (E_RNA)
where:
Base-Base interactions energy: -151.491
where: short stacking energy: -62.670
Base-Backbone interact. energy: -0.339
local terms energy: -74.579584
where:
bonds (distance) C4'-P energy: -12.124
bonds (distance) P-C4' energy: -17.032
flat angles C4'-P-C4' energy: -14.667
flat angles P-C4'-P energy: -14.027
tors. eta vs tors. theta energy: -16.729
Dist. restrs. and SS energy: 0.134 (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: 8
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -216.056070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.056070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.246625 (E_RNA)
where:
Base-Base interactions energy: -143.560
where: short stacking energy: -52.533
Base-Backbone interact. energy: -0.268
local terms energy: -72.418209
where:
bonds (distance) C4'-P energy: -13.909
bonds (distance) P-C4' energy: -16.567
flat angles C4'-P-C4' energy: -14.377
flat angles P-C4'-P energy: -14.282
tors. eta vs tors. theta energy: -13.284
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -197.072240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.072240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.333036 (E_RNA)
where:
Base-Base interactions energy: -131.951
where: short stacking energy: -54.419
Base-Backbone interact. energy: -1.343
local terms energy: -64.039186
where:
bonds (distance) C4'-P energy: -11.473
bonds (distance) P-C4' energy: -15.846
flat angles C4'-P-C4' energy: -12.222
flat angles P-C4'-P energy: -11.650
tors. eta vs tors. theta energy: -12.849
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: 5, replica: 3
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -200.643636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.643636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.772984 (E_RNA)
where:
Base-Base interactions energy: -128.869
where: short stacking energy: -42.703
Base-Backbone interact. energy: -0.388
local terms energy: -71.515927
where:
bonds (distance) C4'-P energy: -15.722
bonds (distance) P-C4' energy: -18.048
flat angles C4'-P-C4' energy: -14.038
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -11.114
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: 6, replica: 2
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -211.593058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.593058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.908502 (E_RNA)
where:
Base-Base interactions energy: -138.655
where: short stacking energy: -48.319
Base-Backbone interact. energy: 2.520
local terms energy: -75.773221
where:
bonds (distance) C4'-P energy: -17.261
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -15.497
flat angles P-C4'-P energy: -9.972
tors. eta vs tors. theta energy: -14.090
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: 7, replica: 4
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -167.314243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.314243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.260156 (E_RNA)
where:
Base-Base interactions energy: -110.320
where: short stacking energy: -50.492
Base-Backbone interact. energy: -0.102
local terms energy: -62.837969
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -16.224
flat angles C4'-P-C4' energy: -9.091
flat angles P-C4'-P energy: -8.179
tors. eta vs tors. theta energy: -13.270
Dist. restrs. and SS energy: 5.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -176.790919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.790919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.993898 (E_RNA)
where:
Base-Base interactions energy: -123.326
where: short stacking energy: -43.867
Base-Backbone interact. energy: -0.054
local terms energy: -53.614109
where:
bonds (distance) C4'-P energy: -16.066
bonds (distance) P-C4' energy: -13.384
flat angles C4'-P-C4' energy: -11.580
flat angles P-C4'-P energy: -3.926
tors. eta vs tors. theta energy: -8.658
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: 1, replica: 5
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -228.860743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.860743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.074087 (E_RNA)
where:
Base-Base interactions energy: -154.143
where: short stacking energy: -69.396
Base-Backbone interact. energy: -0.322
local terms energy: -74.660585
where:
bonds (distance) C4'-P energy: -11.387
bonds (distance) P-C4' energy: -17.799
flat angles C4'-P-C4' energy: -14.259
flat angles P-C4'-P energy: -13.942
tors. eta vs tors. theta energy: -17.274
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -244.999485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.999485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.157150 (E_RNA)
where:
Base-Base interactions energy: -165.432
where: short stacking energy: -76.144
Base-Backbone interact. energy: -0.001
local terms energy: -80.657881
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -14.708
flat angles C4'-P-C4' energy: -13.322
flat angles P-C4'-P energy: -12.856
tors. eta vs tors. theta energy: -23.698
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -209.648622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.648622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.347345 (E_RNA)
where:
Base-Base interactions energy: -147.136
where: short stacking energy: -53.642
Base-Backbone interact. energy: -0.222
local terms energy: -62.988493
where:
bonds (distance) C4'-P energy: -12.621
bonds (distance) P-C4' energy: -13.641
flat angles C4'-P-C4' energy: -15.129
flat angles P-C4'-P energy: -9.431
tors. eta vs tors. theta energy: -12.167
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -216.425808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.425808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.731690 (E_RNA)
where:
Base-Base interactions energy: -137.286
where: short stacking energy: -57.052
Base-Backbone interact. energy: -0.293
local terms energy: -80.374832
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -17.492
flat angles C4'-P-C4' energy: -18.067
flat angles P-C4'-P energy: -15.602
tors. eta vs tors. theta energy: -14.900
Dist. restrs. and SS energy: 1.306 (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: 2
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -192.817913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.817913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.244771 (E_RNA)
where:
Base-Base interactions energy: -127.290
where: short stacking energy: -53.850
Base-Backbone interact. energy: 0.430
local terms energy: -66.384909
where:
bonds (distance) C4'-P energy: -11.258
bonds (distance) P-C4' energy: -18.126
flat angles C4'-P-C4' energy: -12.476
flat angles P-C4'-P energy: -9.251
tors. eta vs tors. theta energy: -15.273
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -198.353128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.353128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.893030 (E_RNA)
where:
Base-Base interactions energy: -132.185
where: short stacking energy: -48.293
Base-Backbone interact. energy: -1.334
local terms energy: -65.622549
where:
bonds (distance) C4'-P energy: -12.661
bonds (distance) P-C4' energy: -18.093
flat angles C4'-P-C4' energy: -14.198
flat angles P-C4'-P energy: -6.812
tors. eta vs tors. theta energy: -13.858
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -170.158913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.158913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.113961 (E_RNA)
where:
Base-Base interactions energy: -123.169
where: short stacking energy: -41.454
Base-Backbone interact. energy: 0.762
local terms energy: -48.707042
where:
bonds (distance) C4'-P energy: -9.175
bonds (distance) P-C4' energy: -7.472
flat angles C4'-P-C4' energy: -15.081
flat angles P-C4'-P energy: -6.511
tors. eta vs tors. theta energy: -10.467
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -151.886328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.886328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.347250 (E_RNA)
where:
Base-Base interactions energy: -100.077
where: short stacking energy: -25.941
Base-Backbone interact. energy: -0.262
local terms energy: -53.008719
where:
bonds (distance) C4'-P energy: -16.309
bonds (distance) P-C4' energy: -11.495
flat angles C4'-P-C4' energy: -9.330
flat angles P-C4'-P energy: -8.627
tors. eta vs tors. theta energy: -7.248
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -231.302711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.302711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.358920 (E_RNA)
where:
Base-Base interactions energy: -150.465
where: short stacking energy: -65.523
Base-Backbone interact. energy: -0.028
local terms energy: -80.865424
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -19.234
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -7.231
tors. eta vs tors. theta energy: -18.078
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: 7
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -244.268367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.268367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.382771 (E_RNA)
where:
Base-Base interactions energy: -165.236
where: short stacking energy: -78.772
Base-Backbone interact. energy: -0.000
local terms energy: -79.146378
where:
bonds (distance) C4'-P energy: -13.899
bonds (distance) P-C4' energy: -14.926
flat angles C4'-P-C4' energy: -16.992
flat angles P-C4'-P energy: -9.879
tors. eta vs tors. theta energy: -23.450
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: 8
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -214.999768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.999768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.051934 (E_RNA)
where:
Base-Base interactions energy: -149.079
where: short stacking energy: -64.633
Base-Backbone interact. energy: -0.453
local terms energy: -66.213273
where:
bonds (distance) C4'-P energy: -11.185
bonds (distance) P-C4' energy: -6.894
flat angles C4'-P-C4' energy: -18.148
flat angles P-C4'-P energy: -12.539
tors. eta vs tors. theta energy: -17.447
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -214.638663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.638663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.683738 (E_RNA)
where:
Base-Base interactions energy: -140.835
where: short stacking energy: -56.302
Base-Backbone interact. energy: 0.835
local terms energy: -74.684082
where:
bonds (distance) C4'-P energy: -17.373
bonds (distance) P-C4' energy: -19.193
flat angles C4'-P-C4' energy: -11.493
flat angles P-C4'-P energy: -9.603
tors. eta vs tors. theta energy: -17.022
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -197.136861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.136861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.471913 (E_RNA)
where:
Base-Base interactions energy: -126.498
where: short stacking energy: -43.710
Base-Backbone interact. energy: -0.555
local terms energy: -70.418680
where:
bonds (distance) C4'-P energy: -15.676
bonds (distance) P-C4' energy: -13.272
flat angles C4'-P-C4' energy: -15.457
flat angles P-C4'-P energy: -10.127
tors. eta vs tors. theta energy: -15.886
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: 1
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -173.923996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.923996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.774299 (E_RNA)
where:
Base-Base interactions energy: -118.308
where: short stacking energy: -41.745
Base-Backbone interact. energy: -0.343
local terms energy: -56.123444
where:
bonds (distance) C4'-P energy: -13.752
bonds (distance) P-C4' energy: -14.866
flat angles C4'-P-C4' energy: -10.650
flat angles P-C4'-P energy: -9.624
tors. eta vs tors. theta energy: -7.231
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -182.434005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.434005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.813972 (E_RNA)
where:
Base-Base interactions energy: -127.552
where: short stacking energy: -39.672
Base-Backbone interact. energy: 0.284
local terms energy: -55.545894
where:
bonds (distance) C4'-P energy: -13.569
bonds (distance) P-C4' energy: -16.173
flat angles C4'-P-C4' energy: -8.840
flat angles P-C4'-P energy: -10.200
tors. eta vs tors. theta energy: -6.763
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: 8, replica: 4
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -156.022761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.022761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.710904 (E_RNA)
where:
Base-Base interactions energy: -104.610
where: short stacking energy: -47.525
Base-Backbone interact. energy: -0.438
local terms energy: -54.662675
where:
bonds (distance) C4'-P energy: -6.908
bonds (distance) P-C4' energy: -15.050
flat angles C4'-P-C4' energy: -9.446
flat angles P-C4'-P energy: -8.896
tors. eta vs tors. theta energy: -14.362
Dist. restrs. and SS energy: 3.688 (S_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: 178
Temperature: 0.900000
Total energy: -249.350133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.350133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.787394 (E_RNA)
where:
Base-Base interactions energy: -162.482
where: short stacking energy: -73.428
Base-Backbone interact. energy: -0.001
local terms energy: -87.304570
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -11.369
flat angles C4'-P-C4' energy: -19.911
flat angles P-C4'-P energy: -14.318
tors. eta vs tors. theta energy: -25.013
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -217.842617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.842617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.375747 (E_RNA)
where:
Base-Base interactions energy: -138.504
where: short stacking energy: -60.340
Base-Backbone interact. energy: -0.503
local terms energy: -79.368612
where:
bonds (distance) C4'-P energy: -15.942
bonds (distance) P-C4' energy: -16.413
flat angles C4'-P-C4' energy: -18.111
flat angles P-C4'-P energy: -13.687
tors. eta vs tors. theta energy: -15.215
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: 3, replica: 6
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -219.151641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.151641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.253487 (E_RNA)
where:
Base-Base interactions energy: -148.498
where: short stacking energy: -66.302
Base-Backbone interact. energy: -0.431
local terms energy: -70.324501
where:
bonds (distance) C4'-P energy: -16.914
bonds (distance) P-C4' energy: -15.924
flat angles C4'-P-C4' energy: -12.162
flat angles P-C4'-P energy: -11.437
tors. eta vs tors. theta energy: -13.887
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: 8
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -224.335411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.335411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.415275 (E_RNA)
where:
Base-Base interactions energy: -145.293
where: short stacking energy: -63.436
Base-Backbone interact. energy: -1.063
local terms energy: -78.203701
where:
bonds (distance) C4'-P energy: -13.827
bonds (distance) P-C4' energy: -13.996
flat angles C4'-P-C4' energy: -18.305
flat angles P-C4'-P energy: -15.054
tors. eta vs tors. theta energy: -17.022
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -195.659586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.659586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.875470 (E_RNA)
where:
Base-Base interactions energy: -131.805
where: short stacking energy: -52.017
Base-Backbone interact. energy: -1.040
local terms energy: -63.030029
where:
bonds (distance) C4'-P energy: -11.060
bonds (distance) P-C4' energy: -18.357
flat angles C4'-P-C4' energy: -10.481
flat angles P-C4'-P energy: -9.839
tors. eta vs tors. theta energy: -13.293
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -170.845254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.845254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.995802 (E_RNA)
where:
Base-Base interactions energy: -123.798
where: short stacking energy: -46.638
Base-Backbone interact. energy: -0.566
local terms energy: -46.631775
where:
bonds (distance) C4'-P energy: -11.644
bonds (distance) P-C4' energy: -7.727
flat angles C4'-P-C4' energy: -13.398
flat angles P-C4'-P energy: -5.681
tors. eta vs tors. theta energy: -8.182
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: 7, replica: 4
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -166.611332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.611332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.546706 (E_RNA)
where:
Base-Base interactions energy: -108.777
where: short stacking energy: -41.184
Base-Backbone interact. energy: -0.245
local terms energy: -59.523916
where:
bonds (distance) C4'-P energy: -16.268
bonds (distance) P-C4' energy: -17.020
flat angles C4'-P-C4' energy: -9.509
flat angles P-C4'-P energy: -5.312
tors. eta vs tors. theta energy: -11.416
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -170.287859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.287859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.363695 (E_RNA)
where:
Base-Base interactions energy: -107.802
where: short stacking energy: -38.161
Base-Backbone interact. energy: -0.317
local terms energy: -64.571534
where:
bonds (distance) C4'-P energy: -14.248
bonds (distance) P-C4' energy: -15.700
flat angles C4'-P-C4' energy: -13.047
flat angles P-C4'-P energy: -12.714
tors. eta vs tors. theta energy: -8.862
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -249.651564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.651564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.798520 (E_RNA)
where:
Base-Base interactions energy: -160.026
where: short stacking energy: -71.013
Base-Backbone interact. energy: -0.004
local terms energy: -89.768082
where:
bonds (distance) C4'-P energy: -17.638
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -16.133
flat angles P-C4'-P energy: -12.879
tors. eta vs tors. theta energy: -22.982
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -219.808631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.808631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.259207 (E_RNA)
where:
Base-Base interactions energy: -143.283
where: short stacking energy: -62.229
Base-Backbone interact. energy: -0.334
local terms energy: -77.132039
where:
bonds (distance) C4'-P energy: -15.287
bonds (distance) P-C4' energy: -17.539
flat angles C4'-P-C4' energy: -17.918
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -13.986
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -221.363987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.363987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.473407 (E_RNA)
where:
Base-Base interactions energy: -143.882
where: short stacking energy: -59.358
Base-Backbone interact. energy: -0.393
local terms energy: -77.198450
where:
bonds (distance) C4'-P energy: -13.706
bonds (distance) P-C4' energy: -18.649
flat angles C4'-P-C4' energy: -20.578
flat angles P-C4'-P energy: -9.277
tors. eta vs tors. theta energy: -14.987
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: 4, replica: 8
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -215.647870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.647870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.920275 (E_RNA)
where:
Base-Base interactions energy: -140.794
where: short stacking energy: -58.430
Base-Backbone interact. energy: -0.705
local terms energy: -74.421214
where:
bonds (distance) C4'-P energy: -11.715
bonds (distance) P-C4' energy: -16.357
flat angles C4'-P-C4' energy: -17.559
flat angles P-C4'-P energy: -13.518
tors. eta vs tors. theta energy: -15.272
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: 5, replica: 2
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -219.086373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.086373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.160772 (E_RNA)
where:
Base-Base interactions energy: -142.646
where: short stacking energy: -59.202
Base-Backbone interact. energy: -0.207
local terms energy: -76.365298
where:
bonds (distance) C4'-P energy: -17.389
bonds (distance) P-C4' energy: -16.449
flat angles C4'-P-C4' energy: -16.570
flat angles P-C4'-P energy: -7.443
tors. eta vs tors. theta energy: -18.515
Dist. restrs. and SS energy: 0.074 (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: 1
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -181.626411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.626411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.599387 (E_RNA)
where:
Base-Base interactions energy: -124.483
where: short stacking energy: -46.253
Base-Backbone interact. energy: -0.015
local terms energy: -58.101703
where:
bonds (distance) C4'-P energy: -12.498
bonds (distance) P-C4' energy: -14.984
flat angles C4'-P-C4' energy: -11.452
flat angles P-C4'-P energy: -4.668
tors. eta vs tors. theta energy: -14.499
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -140.422424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.422424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.172373 (E_RNA)
where:
Base-Base interactions energy: -93.456
where: short stacking energy: -38.369
Base-Backbone interact. energy: -0.233
local terms energy: -55.483520
where:
bonds (distance) C4'-P energy: -16.381
bonds (distance) P-C4' energy: -18.037
flat angles C4'-P-C4' energy: -6.917
flat angles P-C4'-P energy: -9.017
tors. eta vs tors. theta energy: -5.132
Dist. restrs. and SS energy: 8.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -147.695350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.695350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.426679 (E_RNA)
where:
Base-Base interactions energy: -88.549
where: short stacking energy: -29.296
Base-Backbone interact. energy: -0.305
local terms energy: -62.572511
where:
bonds (distance) C4'-P energy: -19.542
bonds (distance) P-C4' energy: -17.044
flat angles C4'-P-C4' energy: -10.838
flat angles P-C4'-P energy: -6.876
tors. eta vs tors. theta energy: -8.272
Dist. restrs. and SS energy: 3.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -255.198938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.198938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.311356 (E_RNA)
where:
Base-Base interactions energy: -170.290
where: short stacking energy: -78.091
Base-Backbone interact. energy: -0.001
local terms energy: -85.020398
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -18.726
flat angles C4'-P-C4' energy: -14.669
flat angles P-C4'-P energy: -13.236
tors. eta vs tors. theta energy: -23.769
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: 180
Temperature: 0.964286
Total energy: -218.832697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.832697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.979419 (E_RNA)
where:
Base-Base interactions energy: -148.549
where: short stacking energy: -63.252
Base-Backbone interact. energy: -0.356
local terms energy: -70.074522
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -15.057
flat angles C4'-P-C4' energy: -10.305
flat angles P-C4'-P energy: -12.426
tors. eta vs tors. theta energy: -15.075
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: 5
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -223.918881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.918881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.419543 (E_RNA)
where:
Base-Base interactions energy: -145.182
where: short stacking energy: -57.206
Base-Backbone interact. energy: -0.759
local terms energy: -78.478712
where:
bonds (distance) C4'-P energy: -16.873
bonds (distance) P-C4' energy: -19.178
flat angles C4'-P-C4' energy: -16.043
flat angles P-C4'-P energy: -9.424
tors. eta vs tors. theta energy: -16.961
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -214.810433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.810433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.057212 (E_RNA)
where:
Base-Base interactions energy: -148.263
where: short stacking energy: -63.714
Base-Backbone interact. energy: 1.403
local terms energy: -69.400023
where:
bonds (distance) C4'-P energy: -11.496
bonds (distance) P-C4' energy: -18.905
flat angles C4'-P-C4' energy: -11.487
flat angles P-C4'-P energy: -11.857
tors. eta vs tors. theta energy: -15.656
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -207.393361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.393361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.310610 (E_RNA)
where:
Base-Base interactions energy: -140.186
where: short stacking energy: -57.789
Base-Backbone interact. energy: -0.224
local terms energy: -69.061432
where:
bonds (distance) C4'-P energy: -16.595
bonds (distance) P-C4' energy: -16.913
flat angles C4'-P-C4' energy: -7.664
flat angles P-C4'-P energy: -9.688
tors. eta vs tors. theta energy: -18.203
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -186.820438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.820438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.509614 (E_RNA)
where:
Base-Base interactions energy: -132.735
where: short stacking energy: -48.127
Base-Backbone interact. energy: -0.712
local terms energy: -54.062815
where:
bonds (distance) C4'-P energy: -13.035
bonds (distance) P-C4' energy: -16.518
flat angles C4'-P-C4' energy: -11.125
flat angles P-C4'-P energy: -7.031
tors. eta vs tors. theta energy: -6.354
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: 3
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -163.907804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.907804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.457927 (E_RNA)
where:
Base-Base interactions energy: -111.208
where: short stacking energy: -42.152
Base-Backbone interact. energy: -1.140
local terms energy: -53.109553
where:
bonds (distance) C4'-P energy: -15.414
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -7.435
flat angles P-C4'-P energy: -4.974
tors. eta vs tors. theta energy: -7.024
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -153.711072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.711072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.942322 (E_RNA)
where:
Base-Base interactions energy: -96.957
where: short stacking energy: -34.484
Base-Backbone interact. energy: -0.894
local terms energy: -62.091405
where:
bonds (distance) C4'-P energy: -18.250
bonds (distance) P-C4' energy: -16.621
flat angles C4'-P-C4' energy: -13.903
flat angles P-C4'-P energy: -7.480
tors. eta vs tors. theta energy: -5.837
Dist. restrs. and SS energy: 6.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -249.712226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.712226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.912004 (E_RNA)
where:
Base-Base interactions energy: -159.802
where: short stacking energy: -71.689
Base-Backbone interact. energy: -0.000
local terms energy: -90.109852
where:
bonds (distance) C4'-P energy: -13.131
bonds (distance) P-C4' energy: -19.682
flat angles C4'-P-C4' energy: -18.715
flat angles P-C4'-P energy: -13.995
tors. eta vs tors. theta energy: -24.587
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: 181
Temperature: 0.964286
Total energy: -232.598590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.598590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.954108 (E_RNA)
where:
Base-Base interactions energy: -152.716
where: short stacking energy: -68.466
Base-Backbone interact. energy: -0.724
local terms energy: -79.514792
where:
bonds (distance) C4'-P energy: -14.536
bonds (distance) P-C4' energy: -19.327
flat angles C4'-P-C4' energy: -16.116
flat angles P-C4'-P energy: -10.402
tors. eta vs tors. theta energy: -19.134
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -234.003828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.003828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.537179 (E_RNA)
where:
Base-Base interactions energy: -157.259
where: short stacking energy: -67.273
Base-Backbone interact. energy: -0.353
local terms energy: -76.924757
where:
bonds (distance) C4'-P energy: -12.307
bonds (distance) P-C4' energy: -20.284
flat angles C4'-P-C4' energy: -16.070
flat angles P-C4'-P energy: -11.310
tors. eta vs tors. theta energy: -16.954
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: 8
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -218.481045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.481045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.034034 (E_RNA)
where:
Base-Base interactions energy: -147.575
where: short stacking energy: -59.577
Base-Backbone interact. energy: -0.862
local terms energy: -70.996417
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -13.342
flat angles C4'-P-C4' energy: -16.102
flat angles P-C4'-P energy: -9.642
tors. eta vs tors. theta energy: -14.901
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -208.345426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.345426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.084643 (E_RNA)
where:
Base-Base interactions energy: -136.768
where: short stacking energy: -56.863
Base-Backbone interact. energy: -0.257
local terms energy: -72.060058
where:
bonds (distance) C4'-P energy: -14.009
bonds (distance) P-C4' energy: -12.044
flat angles C4'-P-C4' energy: -17.889
flat angles P-C4'-P energy: -13.625
tors. eta vs tors. theta energy: -14.493
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: 6, replica: 1
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -181.097674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.097674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.432697 (E_RNA)
where:
Base-Base interactions energy: -114.692
where: short stacking energy: -38.989
Base-Backbone interact. energy: -0.559
local terms energy: -66.181920
where:
bonds (distance) C4'-P energy: -12.940
bonds (distance) P-C4' energy: -20.613
flat angles C4'-P-C4' energy: -12.761
flat angles P-C4'-P energy: -9.910
tors. eta vs tors. theta energy: -9.958
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: 7, replica: 3
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -168.328180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.328180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.450946 (E_RNA)
where:
Base-Base interactions energy: -117.582
where: short stacking energy: -45.435
Base-Backbone interact. energy: -0.217
local terms energy: -51.651947
where:
bonds (distance) C4'-P energy: -16.215
bonds (distance) P-C4' energy: -14.959
flat angles C4'-P-C4' energy: -4.451
flat angles P-C4'-P energy: -6.031
tors. eta vs tors. theta energy: -9.997
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -167.738856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.738856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.999610 (E_RNA)
where:
Base-Base interactions energy: -106.932
where: short stacking energy: -42.906
Base-Backbone interact. energy: -0.115
local terms energy: -65.186768
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -12.955
flat angles C4'-P-C4' energy: -14.727
flat angles P-C4'-P energy: -6.259
tors. eta vs tors. theta energy: -13.812
Dist. restrs. and SS energy: 4.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -240.016795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.016795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.186634 (E_RNA)
where:
Base-Base interactions energy: -152.519
where: short stacking energy: -65.417
Base-Backbone interact. energy: -0.666
local terms energy: -87.001022
where:
bonds (distance) C4'-P energy: -18.507
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -15.560
flat angles P-C4'-P energy: -13.728
tors. eta vs tors. theta energy: -19.726
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -236.323173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.323173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.517830 (E_RNA)
where:
Base-Base interactions energy: -157.594
where: short stacking energy: -71.004
Base-Backbone interact. energy: -0.073
local terms energy: -78.850327
where:
bonds (distance) C4'-P energy: -16.861
bonds (distance) P-C4' energy: -19.156
flat angles C4'-P-C4' energy: -12.619
flat angles P-C4'-P energy: -8.820
tors. eta vs tors. theta energy: -21.394
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: 8
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -208.954630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.954630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.982830 (E_RNA)
where:
Base-Base interactions energy: -132.475
where: short stacking energy: -51.401
Base-Backbone interact. energy: 0.764
local terms energy: -77.271378
where:
bonds (distance) C4'-P energy: -15.825
bonds (distance) P-C4' energy: -20.287
flat angles C4'-P-C4' energy: -13.488
flat angles P-C4'-P energy: -11.550
tors. eta vs tors. theta energy: -16.121
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: 6
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -230.033616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.033616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.318966 (E_RNA)
where:
Base-Base interactions energy: -154.327
where: short stacking energy: -61.948
Base-Backbone interact. energy: -0.541
local terms energy: -75.451018
where:
bonds (distance) C4'-P energy: -10.830
bonds (distance) P-C4' energy: -17.167
flat angles C4'-P-C4' energy: -16.899
flat angles P-C4'-P energy: -12.323
tors. eta vs tors. theta energy: -18.231
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -201.086617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.086617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.513227 (E_RNA)
where:
Base-Base interactions energy: -129.241
where: short stacking energy: -51.605
Base-Backbone interact. energy: -0.198
local terms energy: -72.739062
where:
bonds (distance) C4'-P energy: -15.387
bonds (distance) P-C4' energy: -17.603
flat angles C4'-P-C4' energy: -12.865
flat angles P-C4'-P energy: -10.885
tors. eta vs tors. theta energy: -15.999
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -186.523364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.523364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.791579 (E_RNA)
where:
Base-Base interactions energy: -129.734
where: short stacking energy: -47.204
Base-Backbone interact. energy: 0.059
local terms energy: -57.116625
where:
bonds (distance) C4'-P energy: -6.981
bonds (distance) P-C4' energy: -12.760
flat angles C4'-P-C4' energy: -13.991
flat angles P-C4'-P energy: -11.911
tors. eta vs tors. theta energy: -11.474
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: 3
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -152.018177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.018177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.656154 (E_RNA)
where:
Base-Base interactions energy: -106.072
where: short stacking energy: -33.213
Base-Backbone interact. energy: 1.536
local terms energy: -50.120252
where:
bonds (distance) C4'-P energy: -13.797
bonds (distance) P-C4' energy: -8.282
flat angles C4'-P-C4' energy: -10.582
flat angles P-C4'-P energy: -9.268
tors. eta vs tors. theta energy: -8.192
Dist. restrs. and SS energy: 2.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -137.779596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.779596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.234893 (E_RNA)
where:
Base-Base interactions energy: -76.635
where: short stacking energy: -32.955
Base-Backbone interact. energy: -0.039
local terms energy: -68.560745
where:
bonds (distance) C4'-P energy: -16.091
bonds (distance) P-C4' energy: -12.427
flat angles C4'-P-C4' energy: -16.978
flat angles P-C4'-P energy: -13.338
tors. eta vs tors. theta energy: -9.727
Dist. restrs. and SS energy: 7.455 (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: 5
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -237.304302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.304302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.545247 (E_RNA)
where:
Base-Base interactions energy: -157.827
where: short stacking energy: -73.493
Base-Backbone interact. energy: -0.635
local terms energy: -79.083306
where:
bonds (distance) C4'-P energy: -13.983
bonds (distance) P-C4' energy: -12.525
flat angles C4'-P-C4' energy: -18.140
flat angles P-C4'-P energy: -15.404
tors. eta vs tors. theta energy: -19.031
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -213.855206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.855206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.992514 (E_RNA)
where:
Base-Base interactions energy: -144.629
where: short stacking energy: -63.260
Base-Backbone interact. energy: -0.874
local terms energy: -68.590580
where:
bonds (distance) C4'-P energy: -14.085
bonds (distance) P-C4' energy: -15.863
flat angles C4'-P-C4' energy: -16.365
flat angles P-C4'-P energy: -7.852
tors. eta vs tors. theta energy: -14.426
Dist. restrs. and SS energy: 0.137 (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: 7
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -228.467389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.467389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.512822 (E_RNA)
where:
Base-Base interactions energy: -150.983
where: short stacking energy: -63.272
Base-Backbone interact. energy: -0.003
local terms energy: -77.526563
where:
bonds (distance) C4'-P energy: -14.863
bonds (distance) P-C4' energy: -15.925
flat angles C4'-P-C4' energy: -16.203
flat angles P-C4'-P energy: -9.522
tors. eta vs tors. theta energy: -21.013
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: 6
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -229.885786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.885786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.969320 (E_RNA)
where:
Base-Base interactions energy: -162.466
where: short stacking energy: -65.149
Base-Backbone interact. energy: -0.388
local terms energy: -67.115176
where:
bonds (distance) C4'-P energy: -11.929
bonds (distance) P-C4' energy: -9.970
flat angles C4'-P-C4' energy: -15.270
flat angles P-C4'-P energy: -11.820
tors. eta vs tors. theta energy: -18.126
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -200.106615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.106615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.282395 (E_RNA)
where:
Base-Base interactions energy: -139.275
where: short stacking energy: -51.945
Base-Backbone interact. energy: -0.170
local terms energy: -60.837139
where:
bonds (distance) C4'-P energy: -9.971
bonds (distance) P-C4' energy: -17.545
flat angles C4'-P-C4' energy: -11.201
flat angles P-C4'-P energy: -8.611
tors. eta vs tors. theta energy: -13.510
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: 1
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -190.377643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.377643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.394192 (E_RNA)
where:
Base-Base interactions energy: -124.874
where: short stacking energy: -44.194
Base-Backbone interact. energy: -0.945
local terms energy: -65.575130
where:
bonds (distance) C4'-P energy: -10.945
bonds (distance) P-C4' energy: -14.867
flat angles C4'-P-C4' energy: -15.852
flat angles P-C4'-P energy: -12.521
tors. eta vs tors. theta energy: -11.390
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -137.265080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.265080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.944486 (E_RNA)
where:
Base-Base interactions energy: -88.036
where: short stacking energy: -39.467
Base-Backbone interact. energy: 0.448
local terms energy: -52.871819
where:
bonds (distance) C4'-P energy: -14.544
bonds (distance) P-C4' energy: -14.313
flat angles C4'-P-C4' energy: -12.309
flat angles P-C4'-P energy: -3.193
tors. eta vs tors. theta energy: -8.513
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -109.954203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.954203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.798051 (E_RNA)
where:
Base-Base interactions energy: -73.217
where: short stacking energy: -25.084
Base-Backbone interact. energy: -0.272
local terms energy: -44.309382
where:
bonds (distance) C4'-P energy: -8.555
bonds (distance) P-C4' energy: -11.049
flat angles C4'-P-C4' energy: -12.920
flat angles P-C4'-P energy: -9.690
tors. eta vs tors. theta energy: -2.095
Dist. restrs. and SS energy: 7.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -221.782861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.782861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.819489 (E_RNA)
where:
Base-Base interactions energy: -142.395
where: short stacking energy: -61.926
Base-Backbone interact. energy: -0.996
local terms energy: -78.428851
where:
bonds (distance) C4'-P energy: -15.562
bonds (distance) P-C4' energy: -18.573
flat angles C4'-P-C4' energy: -17.028
flat angles P-C4'-P energy: -11.740
tors. eta vs tors. theta energy: -15.526
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -220.113058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.113058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.637118 (E_RNA)
where:
Base-Base interactions energy: -148.854
where: short stacking energy: -68.793
Base-Backbone interact. energy: -0.367
local terms energy: -71.415601
where:
bonds (distance) C4'-P energy: -12.449
bonds (distance) P-C4' energy: -12.301
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -9.802
tors. eta vs tors. theta energy: -18.875
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -223.815139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.815139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.815139 (E_RNA)
where:
Base-Base interactions energy: -158.565
where: short stacking energy: -70.011
Base-Backbone interact. energy: -0.587
local terms energy: -65.093621
where:
bonds (distance) C4'-P energy: -12.101
bonds (distance) P-C4' energy: -13.959
flat angles C4'-P-C4' energy: -11.568
flat angles P-C4'-P energy: -10.682
tors. eta vs tors. theta energy: -16.784
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -236.927049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.927049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.375055 (E_RNA)
where:
Base-Base interactions energy: -158.940
where: short stacking energy: -73.750
Base-Backbone interact. energy: -0.046
local terms energy: -78.388951
where:
bonds (distance) C4'-P energy: -12.050
bonds (distance) P-C4' energy: -15.781
flat angles C4'-P-C4' energy: -14.600
flat angles P-C4'-P energy: -11.914
tors. eta vs tors. theta energy: -24.044
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -192.111016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.111016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.298470 (E_RNA)
where:
Base-Base interactions energy: -137.597
where: short stacking energy: -54.886
Base-Backbone interact. energy: -0.840
local terms energy: -55.027871
where:
bonds (distance) C4'-P energy: -13.668
bonds (distance) P-C4' energy: -9.970
flat angles C4'-P-C4' energy: -15.034
flat angles P-C4'-P energy: -6.871
tors. eta vs tors. theta energy: -9.486
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -193.671166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.671166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.955856 (E_RNA)
where:
Base-Base interactions energy: -127.843
where: short stacking energy: -50.515
Base-Backbone interact. energy: -0.275
local terms energy: -65.837523
where:
bonds (distance) C4'-P energy: -17.535
bonds (distance) P-C4' energy: -11.253
flat angles C4'-P-C4' energy: -10.742
flat angles P-C4'-P energy: -10.591
tors. eta vs tors. theta energy: -15.717
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: 7, replica: 4
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -125.674369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.674369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.790228 (E_RNA)
where:
Base-Base interactions energy: -82.500
where: short stacking energy: -37.785
Base-Backbone interact. energy: -0.076
local terms energy: -47.497045
where:
bonds (distance) C4'-P energy: -16.041
bonds (distance) P-C4' energy: -15.440
flat angles C4'-P-C4' energy: -7.183
flat angles P-C4'-P energy: -3.125
tors. eta vs tors. theta energy: -5.708
Dist. restrs. and SS energy: 3.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -134.310045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.310045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.570855 (E_RNA)
where:
Base-Base interactions energy: -86.051
where: short stacking energy: -21.454
Base-Backbone interact. energy: -0.610
local terms energy: -50.910367
where:
bonds (distance) C4'-P energy: -12.770
bonds (distance) P-C4' energy: -17.730
flat angles C4'-P-C4' energy: -10.378
flat angles P-C4'-P energy: -6.045
tors. eta vs tors. theta energy: -3.988
Dist. restrs. and SS energy: 3.261 (S_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: 185
Temperature: 0.900000
Total energy: -226.720350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.720350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.210204 (E_RNA)
where:
Base-Base interactions energy: -145.122
where: short stacking energy: -57.969
Base-Backbone interact. energy: 0.070
local terms energy: -82.158202
where:
bonds (distance) C4'-P energy: -16.546
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -20.143
flat angles P-C4'-P energy: -12.789
tors. eta vs tors. theta energy: -13.996
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -226.237789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.237789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.967232 (E_RNA)
where:
Base-Base interactions energy: -145.402
where: short stacking energy: -64.912
Base-Backbone interact. energy: 0.028
local terms energy: -81.816441
where:
bonds (distance) C4'-P energy: -18.146
bonds (distance) P-C4' energy: -14.908
flat angles C4'-P-C4' energy: -18.847
flat angles P-C4'-P energy: -8.331
tors. eta vs tors. theta energy: -21.584
Dist. restrs. and SS energy: 0.729 (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: 5
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -211.736897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.736897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.927743 (E_RNA)
where:
Base-Base interactions energy: -142.601
where: short stacking energy: -57.672
Base-Backbone interact. energy: -0.445
local terms energy: -68.881478
where:
bonds (distance) C4'-P energy: -12.192
bonds (distance) P-C4' energy: -16.460
flat angles C4'-P-C4' energy: -16.019
flat angles P-C4'-P energy: -9.417
tors. eta vs tors. theta energy: -14.794
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -227.245448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.245448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.385235 (E_RNA)
where:
Base-Base interactions energy: -152.532
where: short stacking energy: -70.521
Base-Backbone interact. energy: -0.017
local terms energy: -74.836292
where:
bonds (distance) C4'-P energy: -15.499
bonds (distance) P-C4' energy: -15.339
flat angles C4'-P-C4' energy: -17.165
flat angles P-C4'-P energy: -7.544
tors. eta vs tors. theta energy: -19.288
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: 1
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -179.044842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.044842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.741700 (E_RNA)
where:
Base-Base interactions energy: -123.396
where: short stacking energy: -46.085
Base-Backbone interact. energy: -0.977
local terms energy: -55.368353
where:
bonds (distance) C4'-P energy: -8.903
bonds (distance) P-C4' energy: -12.758
flat angles C4'-P-C4' energy: -15.485
flat angles P-C4'-P energy: -10.726
tors. eta vs tors. theta energy: -7.496
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -200.705129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.705129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.064144 (E_RNA)
where:
Base-Base interactions energy: -131.874
where: short stacking energy: -55.135
Base-Backbone interact. energy: -0.405
local terms energy: -70.086084
where:
bonds (distance) C4'-P energy: -13.515
bonds (distance) P-C4' energy: -15.095
flat angles C4'-P-C4' energy: -18.425
flat angles P-C4'-P energy: -8.453
tors. eta vs tors. theta energy: -14.598
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -139.936210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.936210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.630067 (E_RNA)
where:
Base-Base interactions energy: -92.109
where: short stacking energy: -41.019
Base-Backbone interact. energy: -0.016
local terms energy: -48.504882
where:
bonds (distance) C4'-P energy: -14.313
bonds (distance) P-C4' energy: -13.496
flat angles C4'-P-C4' energy: -13.653
flat angles P-C4'-P energy: 3.186
tors. eta vs tors. theta energy: -10.230
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -158.777901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.777901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.728923 (E_RNA)
where:
Base-Base interactions energy: -104.745
where: short stacking energy: -41.495
Base-Backbone interact. energy: -0.259
local terms energy: -55.898080
where:
bonds (distance) C4'-P energy: -14.219
bonds (distance) P-C4' energy: -13.523
flat angles C4'-P-C4' energy: -13.683
flat angles P-C4'-P energy: -8.125
tors. eta vs tors. theta energy: -6.347
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -230.992242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.992242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.418004 (E_RNA)
where:
Base-Base interactions energy: -153.684
where: short stacking energy: -65.129
Base-Backbone interact. energy: -0.642
local terms energy: -77.499367
where:
bonds (distance) C4'-P energy: -15.592
bonds (distance) P-C4' energy: -17.844
flat angles C4'-P-C4' energy: -9.762
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -21.061
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -213.228035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.228035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.335475 (E_RNA)
where:
Base-Base interactions energy: -140.346
where: short stacking energy: -55.524
Base-Backbone interact. energy: -1.388
local terms energy: -71.602272
where:
bonds (distance) C4'-P energy: -13.750
bonds (distance) P-C4' energy: -17.084
flat angles C4'-P-C4' energy: -13.495
flat angles P-C4'-P energy: -11.504
tors. eta vs tors. theta energy: -15.770
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: 7
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -228.853074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.853074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.116085 (E_RNA)
where:
Base-Base interactions energy: -150.749
where: short stacking energy: -66.605
Base-Backbone interact. energy: -0.013
local terms energy: -79.354199
where:
bonds (distance) C4'-P energy: -13.656
bonds (distance) P-C4' energy: -17.530
flat angles C4'-P-C4' energy: -15.453
flat angles P-C4'-P energy: -9.909
tors. eta vs tors. theta energy: -22.805
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -211.838112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.838112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.007816 (E_RNA)
where:
Base-Base interactions energy: -135.911
where: short stacking energy: -56.193
Base-Backbone interact. energy: 2.362
local terms energy: -78.458734
where:
bonds (distance) C4'-P energy: -17.746
bonds (distance) P-C4' energy: -18.033
flat angles C4'-P-C4' energy: -18.857
flat angles P-C4'-P energy: -8.355
tors. eta vs tors. theta energy: -15.468
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: 5, replica: 2
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -206.430043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.430043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.156990 (E_RNA)
where:
Base-Base interactions energy: -130.918
where: short stacking energy: -52.610
Base-Backbone interact. energy: -0.201
local terms energy: -76.037936
where:
bonds (distance) C4'-P energy: -16.637
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -13.935
flat angles P-C4'-P energy: -10.950
tors. eta vs tors. theta energy: -15.726
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -185.056369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.056369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.752615 (E_RNA)
where:
Base-Base interactions energy: -122.545
where: short stacking energy: -37.367
Base-Backbone interact. energy: -0.741
local terms energy: -65.445536
where:
bonds (distance) C4'-P energy: -10.666
bonds (distance) P-C4' energy: -19.729
flat angles C4'-P-C4' energy: -15.289
flat angles P-C4'-P energy: -12.654
tors. eta vs tors. theta energy: -7.107
Dist. restrs. and SS energy: 1.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -165.148605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.148605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.662035 (E_RNA)
where:
Base-Base interactions energy: -101.386
where: short stacking energy: -43.865
Base-Backbone interact. energy: -0.320
local terms energy: -64.956569
where:
bonds (distance) C4'-P energy: -17.006
bonds (distance) P-C4' energy: -17.323
flat angles C4'-P-C4' energy: -14.938
flat angles P-C4'-P energy: -5.817
tors. eta vs tors. theta energy: -9.874
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -162.093797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.093797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.463235 (E_RNA)
where:
Base-Base interactions energy: -109.136
where: short stacking energy: -35.424
Base-Backbone interact. energy: -0.551
local terms energy: -53.776585
where:
bonds (distance) C4'-P energy: -13.384
bonds (distance) P-C4' energy: -16.307
flat angles C4'-P-C4' energy: -14.610
flat angles P-C4'-P energy: -6.532
tors. eta vs tors. theta energy: -2.944
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -241.004306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.004306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.331524 (E_RNA)
where:
Base-Base interactions energy: -156.033
where: short stacking energy: -61.495
Base-Backbone interact. energy: -0.395
local terms energy: -85.198173
where:
bonds (distance) C4'-P energy: -18.773
bonds (distance) P-C4' energy: -20.265
flat angles C4'-P-C4' energy: -16.796
flat angles P-C4'-P energy: -10.462
tors. eta vs tors. theta energy: -18.902
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -243.433876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.433876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.940416 (E_RNA)
where:
Base-Base interactions energy: -159.238
where: short stacking energy: -71.534
Base-Backbone interact. energy: -0.008
local terms energy: -84.694682
where:
bonds (distance) C4'-P energy: -14.504
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -17.278
flat angles P-C4'-P energy: -9.893
tors. eta vs tors. theta energy: -21.932
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -205.756376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.756376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.249807 (E_RNA)
where:
Base-Base interactions energy: -142.075
where: short stacking energy: -63.307
Base-Backbone interact. energy: -0.773
local terms energy: -63.402195
where:
bonds (distance) C4'-P energy: -10.419
bonds (distance) P-C4' energy: -17.449
flat angles C4'-P-C4' energy: -16.810
flat angles P-C4'-P energy: -3.326
tors. eta vs tors. theta energy: -15.397
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -214.166418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.166418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.442653 (E_RNA)
where:
Base-Base interactions energy: -147.402
where: short stacking energy: -62.575
Base-Backbone interact. energy: 0.528
local terms energy: -67.568467
where:
bonds (distance) C4'-P energy: -9.704
bonds (distance) P-C4' energy: -18.738
flat angles C4'-P-C4' energy: -12.223
flat angles P-C4'-P energy: -8.728
tors. eta vs tors. theta energy: -18.175
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: 2
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -199.226669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.226669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.842538 (E_RNA)
where:
Base-Base interactions energy: -132.616
where: short stacking energy: -54.190
Base-Backbone interact. energy: -0.214
local terms energy: -70.201082
where:
bonds (distance) C4'-P energy: -10.229
bonds (distance) P-C4' energy: -15.776
flat angles C4'-P-C4' energy: -15.886
flat angles P-C4'-P energy: -12.779
tors. eta vs tors. theta energy: -15.532
Dist. restrs. and SS energy: 1.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -171.726989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.726989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.349138 (E_RNA)
where:
Base-Base interactions energy: -103.393
where: short stacking energy: -36.730
Base-Backbone interact. energy: -0.722
local terms energy: -70.234306
where:
bonds (distance) C4'-P energy: -17.099
bonds (distance) P-C4' energy: -14.238
flat angles C4'-P-C4' energy: -15.253
flat angles P-C4'-P energy: -12.764
tors. eta vs tors. theta energy: -10.880
Dist. restrs. and SS energy: 2.622 (S_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: 187
Temperature: 1.285714
Total energy: -129.950668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.950668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.249817 (E_RNA)
where:
Base-Base interactions energy: -92.280
where: short stacking energy: -27.904
Base-Backbone interact. energy: -0.460
local terms energy: -41.509649
where:
bonds (distance) C4'-P energy: -13.068
bonds (distance) P-C4' energy: -10.746
flat angles C4'-P-C4' energy: -9.198
flat angles P-C4'-P energy: -2.414
tors. eta vs tors. theta energy: -6.084
Dist. restrs. and SS energy: 4.299 (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: 4
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -133.856689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.856689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.136251 (E_RNA)
where:
Base-Base interactions energy: -91.767
where: short stacking energy: -33.934
Base-Backbone interact. energy: 0.285
local terms energy: -46.654614
where:
bonds (distance) C4'-P energy: -14.815
bonds (distance) P-C4' energy: -11.961
flat angles C4'-P-C4' energy: -11.979
flat angles P-C4'-P energy: -3.876
tors. eta vs tors. theta energy: -4.024
Dist. restrs. and SS energy: 4.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -239.761230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.761230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.886523 (E_RNA)
where:
Base-Base interactions energy: -156.452
where: short stacking energy: -69.537
Base-Backbone interact. energy: -0.006
local terms energy: -83.428395
where:
bonds (distance) C4'-P energy: -17.478
bonds (distance) P-C4' energy: -16.455
flat angles C4'-P-C4' energy: -20.185
flat angles P-C4'-P energy: -12.769
tors. eta vs tors. theta energy: -16.542
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: 6
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -223.287381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.287381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.764338 (E_RNA)
where:
Base-Base interactions energy: -145.014
where: short stacking energy: -61.920
Base-Backbone interact. energy: -0.748
local terms energy: -78.002222
where:
bonds (distance) C4'-P energy: -11.003
bonds (distance) P-C4' energy: -17.958
flat angles C4'-P-C4' energy: -16.201
flat angles P-C4'-P energy: -15.661
tors. eta vs tors. theta energy: -17.179
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: 3, replica: 5
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -215.424249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.424249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.636632 (E_RNA)
where:
Base-Base interactions energy: -144.859
where: short stacking energy: -58.337
Base-Backbone interact. energy: 2.878
local terms energy: -73.656184
where:
bonds (distance) C4'-P energy: -12.595
bonds (distance) P-C4' energy: -15.132
flat angles C4'-P-C4' energy: -16.690
flat angles P-C4'-P energy: -12.691
tors. eta vs tors. theta energy: -16.548
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: 8
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -198.014208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.014208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.433241 (E_RNA)
where:
Base-Base interactions energy: -133.891
where: short stacking energy: -56.891
Base-Backbone interact. energy: -0.741
local terms energy: -64.801213
where:
bonds (distance) C4'-P energy: -15.009
bonds (distance) P-C4' energy: -16.391
flat angles C4'-P-C4' energy: -10.969
flat angles P-C4'-P energy: -7.842
tors. eta vs tors. theta energy: -14.591
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: 5, replica: 1
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -179.121731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.121731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.364357 (E_RNA)
where:
Base-Base interactions energy: -106.793
where: short stacking energy: -37.547
Base-Backbone interact. energy: -0.813
local terms energy: -73.758557
where:
bonds (distance) C4'-P energy: -17.745
bonds (distance) P-C4' energy: -14.947
flat angles C4'-P-C4' energy: -16.945
flat angles P-C4'-P energy: -13.171
tors. eta vs tors. theta energy: -10.950
Dist. restrs. and SS energy: 2.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -193.873366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.873366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.734400 (E_RNA)
where:
Base-Base interactions energy: -127.249
where: short stacking energy: -50.242
Base-Backbone interact. energy: -0.103
local terms energy: -69.392071
where:
bonds (distance) C4'-P energy: -18.334
bonds (distance) P-C4' energy: -17.988
flat angles C4'-P-C4' energy: -12.420
flat angles P-C4'-P energy: -3.484
tors. eta vs tors. theta energy: -17.165
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -128.345154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.345154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.369628 (E_RNA)
where:
Base-Base interactions energy: -80.108
where: short stacking energy: -25.095
Base-Backbone interact. energy: -0.368
local terms energy: -56.091822
where:
bonds (distance) C4'-P energy: -10.414
bonds (distance) P-C4' energy: -20.927
flat angles C4'-P-C4' energy: -13.022
flat angles P-C4'-P energy: -7.694
tors. eta vs tors. theta energy: -4.035
Dist. restrs. and SS energy: 7.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -150.667583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.667583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.970154 (E_RNA)
where:
Base-Base interactions energy: -93.108
where: short stacking energy: -31.985
Base-Backbone interact. energy: -0.257
local terms energy: -60.604935
where:
bonds (distance) C4'-P energy: -12.783
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -10.399
flat angles P-C4'-P energy: -10.300
tors. eta vs tors. theta energy: -8.378
Dist. restrs. and SS energy: 3.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -230.984818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.984818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.998355 (E_RNA)
where:
Base-Base interactions energy: -150.769
where: short stacking energy: -63.301
Base-Backbone interact. energy: -0.102
local terms energy: -80.127407
where:
bonds (distance) C4'-P energy: -15.730
bonds (distance) P-C4' energy: -13.146
flat angles C4'-P-C4' energy: -17.643
flat angles P-C4'-P energy: -14.620
tors. eta vs tors. theta energy: -18.990
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: 2, replica: 5
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -230.228868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.228868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.563005 (E_RNA)
where:
Base-Base interactions energy: -153.744
where: short stacking energy: -67.935
Base-Backbone interact. energy: -0.889
local terms energy: -75.930146
where:
bonds (distance) C4'-P energy: -15.656
bonds (distance) P-C4' energy: -15.524
flat angles C4'-P-C4' energy: -17.031
flat angles P-C4'-P energy: -9.449
tors. eta vs tors. theta energy: -18.271
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -226.685056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.685056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.869497 (E_RNA)
where:
Base-Base interactions energy: -151.994
where: short stacking energy: -60.605
Base-Backbone interact. energy: -0.733
local terms energy: -74.142176
where:
bonds (distance) C4'-P energy: -15.264
bonds (distance) P-C4' energy: -19.336
flat angles C4'-P-C4' energy: -13.399
flat angles P-C4'-P energy: -9.938
tors. eta vs tors. theta energy: -16.204
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -199.200241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.200241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.915593 (E_RNA)
where:
Base-Base interactions energy: -135.919
where: short stacking energy: -54.421
Base-Backbone interact. energy: -0.949
local terms energy: -63.047276
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -14.729
flat angles C4'-P-C4' energy: -8.531
flat angles P-C4'-P energy: -9.220
tors. eta vs tors. theta energy: -13.199
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -179.376586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.376586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.566329 (E_RNA)
where:
Base-Base interactions energy: -121.701
where: short stacking energy: -49.391
Base-Backbone interact. energy: -0.321
local terms energy: -58.544798
where:
bonds (distance) C4'-P energy: -12.704
bonds (distance) P-C4' energy: -17.100
flat angles C4'-P-C4' energy: -8.730
flat angles P-C4'-P energy: -8.916
tors. eta vs tors. theta energy: -11.096
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: 6, replica: 2
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -177.276523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.276523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.350349 (E_RNA)
where:
Base-Base interactions energy: -123.893
where: short stacking energy: -51.767
Base-Backbone interact. energy: -0.399
local terms energy: -56.058415
where:
bonds (distance) C4'-P energy: -10.453
bonds (distance) P-C4' energy: -14.133
flat angles C4'-P-C4' energy: -15.392
flat angles P-C4'-P energy: -5.790
tors. eta vs tors. theta energy: -10.290
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: 7, replica: 4
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -165.432489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.432489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.563503 (E_RNA)
where:
Base-Base interactions energy: -107.062
where: short stacking energy: -42.949
Base-Backbone interact. energy: -0.030
local terms energy: -61.471143
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -10.696
flat angles C4'-P-C4' energy: -12.164
flat angles P-C4'-P energy: -7.878
tors. eta vs tors. theta energy: -14.550
Dist. restrs. and SS energy: 3.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -151.744141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.744141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.399297 (E_RNA)
where:
Base-Base interactions energy: -100.136
where: short stacking energy: -37.655
Base-Backbone interact. energy: -0.728
local terms energy: -52.534523
where:
bonds (distance) C4'-P energy: -12.885
bonds (distance) P-C4' energy: -12.013
flat angles C4'-P-C4' energy: -12.450
flat angles P-C4'-P energy: -8.026
tors. eta vs tors. theta energy: -7.160
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -237.249089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.249089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.311566 (E_RNA)
where:
Base-Base interactions energy: -152.382
where: short stacking energy: -66.221
Base-Backbone interact. energy: -0.076
local terms energy: -84.853274
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -17.163
flat angles C4'-P-C4' energy: -15.132
flat angles P-C4'-P energy: -15.017
tors. eta vs tors. theta energy: -19.287
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: 190
Temperature: 0.964286
Total energy: -227.403940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.403940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.869610 (E_RNA)
where:
Base-Base interactions energy: -147.373
where: short stacking energy: -62.040
Base-Backbone interact. energy: -0.553
local terms energy: -79.943229
where:
bonds (distance) C4'-P energy: -15.017
bonds (distance) P-C4' energy: -19.193
flat angles C4'-P-C4' energy: -18.392
flat angles P-C4'-P energy: -10.489
tors. eta vs tors. theta energy: -16.852
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -228.577907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.577907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.727158 (E_RNA)
where:
Base-Base interactions energy: -149.672
where: short stacking energy: -65.766
Base-Backbone interact. energy: -0.851
local terms energy: -78.204194
where:
bonds (distance) C4'-P energy: -16.617
bonds (distance) P-C4' energy: -16.354
flat angles C4'-P-C4' energy: -17.060
flat angles P-C4'-P energy: -10.329
tors. eta vs tors. theta energy: -17.843
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -191.292090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.292090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.693761 (E_RNA)
where:
Base-Base interactions energy: -132.637
where: short stacking energy: -47.838
Base-Backbone interact. energy: -1.324
local terms energy: -57.732311
where:
bonds (distance) C4'-P energy: -8.677
bonds (distance) P-C4' energy: -12.432
flat angles C4'-P-C4' energy: -14.413
flat angles P-C4'-P energy: -9.328
tors. eta vs tors. theta energy: -12.882
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: 5, replica: 1
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -198.779977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.779977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.178680 (E_RNA)
where:
Base-Base interactions energy: -130.265
where: short stacking energy: -47.835
Base-Backbone interact. energy: 0.395
local terms energy: -69.309558
where:
bonds (distance) C4'-P energy: -13.162
bonds (distance) P-C4' energy: -16.598
flat angles C4'-P-C4' energy: -17.885
flat angles P-C4'-P energy: -8.307
tors. eta vs tors. theta energy: -13.358
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: 6, replica: 2
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -165.375026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.375026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.635162 (E_RNA)
where:
Base-Base interactions energy: -114.728
where: short stacking energy: -45.192
Base-Backbone interact. energy: 0.396
local terms energy: -55.173743
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -10.800
flat angles C4'-P-C4' energy: -9.232
flat angles P-C4'-P energy: -8.261
tors. eta vs tors. theta energy: -9.972
Dist. restrs. and SS energy: 3.260 (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: 4
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -165.067682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.067682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.724067 (E_RNA)
where:
Base-Base interactions energy: -115.037
where: short stacking energy: -39.547
Base-Backbone interact. energy: 2.701
local terms energy: -54.387678
where:
bonds (distance) C4'-P energy: -5.683
bonds (distance) P-C4' energy: -17.180
flat angles C4'-P-C4' energy: -7.821
flat angles P-C4'-P energy: -9.902
tors. eta vs tors. theta energy: -13.802
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -165.115374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.115374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.525338 (E_RNA)
where:
Base-Base interactions energy: -113.307
where: short stacking energy: -50.297
Base-Backbone interact. energy: 2.593
local terms energy: -59.811411
where:
bonds (distance) C4'-P energy: -8.899
bonds (distance) P-C4' energy: -11.607
flat angles C4'-P-C4' energy: -14.812
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -11.780
Dist. restrs. and SS energy: 5.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -243.981503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.981503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.044312 (E_RNA)
where:
Base-Base interactions energy: -151.383
where: short stacking energy: -59.344
Base-Backbone interact. energy: -0.030
local terms energy: -92.631245
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -18.459
flat angles C4'-P-C4' energy: -18.963
flat angles P-C4'-P energy: -14.739
tors. eta vs tors. theta energy: -21.687
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -224.561065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.561065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.870081 (E_RNA)
where:
Base-Base interactions energy: -145.093
where: short stacking energy: -62.864
Base-Backbone interact. energy: 0.324
local terms energy: -80.100698
where:
bonds (distance) C4'-P energy: -15.551
bonds (distance) P-C4' energy: -18.229
flat angles C4'-P-C4' energy: -15.332
flat angles P-C4'-P energy: -14.115
tors. eta vs tors. theta energy: -16.874
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: 6
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -223.044907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.044907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.427270 (E_RNA)
where:
Base-Base interactions energy: -141.975
where: short stacking energy: -58.530
Base-Backbone interact. energy: -0.387
local terms energy: -81.065265
where:
bonds (distance) C4'-P energy: -12.920
bonds (distance) P-C4' energy: -20.934
flat angles C4'-P-C4' energy: -18.996
flat angles P-C4'-P energy: -11.237
tors. eta vs tors. theta energy: -16.978
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -193.021348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.021348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.160825 (E_RNA)
where:
Base-Base interactions energy: -126.031
where: short stacking energy: -44.138
Base-Backbone interact. energy: 0.552
local terms energy: -67.682089
where:
bonds (distance) C4'-P energy: -14.004
bonds (distance) P-C4' energy: -14.905
flat angles C4'-P-C4' energy: -15.918
flat angles P-C4'-P energy: -10.444
tors. eta vs tors. theta energy: -12.411
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: 8
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -190.167739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.167739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.242027 (E_RNA)
where:
Base-Base interactions energy: -129.743
where: short stacking energy: -44.555
Base-Backbone interact. energy: -1.605
local terms energy: -59.154421
where:
bonds (distance) C4'-P energy: -10.444
bonds (distance) P-C4' energy: -17.057
flat angles C4'-P-C4' energy: -13.347
flat angles P-C4'-P energy: -5.678
tors. eta vs tors. theta energy: -12.628
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -170.925146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.925146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.211473 (E_RNA)
where:
Base-Base interactions energy: -117.487
where: short stacking energy: -42.874
Base-Backbone interact. energy: -0.039
local terms energy: -58.685404
where:
bonds (distance) C4'-P energy: -11.578
bonds (distance) P-C4' energy: -13.946
flat angles C4'-P-C4' energy: -11.968
flat angles P-C4'-P energy: -7.144
tors. eta vs tors. theta energy: -14.049
Dist. restrs. and SS energy: 5.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -165.936605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.936605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.866573 (E_RNA)
where:
Base-Base interactions energy: -106.859
where: short stacking energy: -43.231
Base-Backbone interact. energy: -0.164
local terms energy: -62.843309
where:
bonds (distance) C4'-P energy: -11.286
bonds (distance) P-C4' energy: -17.450
flat angles C4'-P-C4' energy: -11.568
flat angles P-C4'-P energy: -12.782
tors. eta vs tors. theta energy: -9.757
Dist. restrs. and SS energy: 3.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -158.783230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.783230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.507740 (E_RNA)
where:
Base-Base interactions energy: -100.172
where: short stacking energy: -40.362
Base-Backbone interact. energy: -0.875
local terms energy: -62.460192
where:
bonds (distance) C4'-P energy: -16.323
bonds (distance) P-C4' energy: -15.160
flat angles C4'-P-C4' energy: -13.553
flat angles P-C4'-P energy: -6.172
tors. eta vs tors. theta energy: -11.252
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: 5
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -231.137087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.137087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.002646 (E_RNA)
where:
Base-Base interactions energy: -149.451
where: short stacking energy: -63.800
Base-Backbone interact. energy: -0.514
local terms energy: -82.037673
where:
bonds (distance) C4'-P energy: -13.169
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -15.381
flat angles P-C4'-P energy: -15.794
tors. eta vs tors. theta energy: -19.899
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -224.750444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.750444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.091199 (E_RNA)
where:
Base-Base interactions energy: -144.391
where: short stacking energy: -60.662
Base-Backbone interact. energy: -0.094
local terms energy: -80.606671
where:
bonds (distance) C4'-P energy: -16.791
bonds (distance) P-C4' energy: -17.333
flat angles C4'-P-C4' energy: -19.291
flat angles P-C4'-P energy: -11.104
tors. eta vs tors. theta energy: -16.087
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: 3, replica: 1
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -191.806056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.806056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.039037 (E_RNA)
where:
Base-Base interactions energy: -129.270
where: short stacking energy: -41.530
Base-Backbone interact. energy: -0.730
local terms energy: -62.038592
where:
bonds (distance) C4'-P energy: -12.156
bonds (distance) P-C4' energy: -17.877
flat angles C4'-P-C4' energy: -10.041
flat angles P-C4'-P energy: -13.237
tors. eta vs tors. theta energy: -8.727
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -216.028208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.028208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.073841 (E_RNA)
where:
Base-Base interactions energy: -140.283
where: short stacking energy: -60.475
Base-Backbone interact. energy: 0.665
local terms energy: -77.455551
where:
bonds (distance) C4'-P energy: -16.478
bonds (distance) P-C4' energy: -19.967
flat angles C4'-P-C4' energy: -15.512
flat angles P-C4'-P energy: -11.662
tors. eta vs tors. theta energy: -13.836
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -200.038002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.038002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.405586 (E_RNA)
where:
Base-Base interactions energy: -132.734
where: short stacking energy: -54.555
Base-Backbone interact. energy: -0.336
local terms energy: -67.335312
where:
bonds (distance) C4'-P energy: -10.642
bonds (distance) P-C4' energy: -15.822
flat angles C4'-P-C4' energy: -15.809
flat angles P-C4'-P energy: -9.992
tors. eta vs tors. theta energy: -15.070
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: 6, replica: 4
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -179.710610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.710610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.215720 (E_RNA)
where:
Base-Base interactions energy: -121.164
where: short stacking energy: -50.500
Base-Backbone interact. energy: -0.384
local terms energy: -58.667277
where:
bonds (distance) C4'-P energy: -11.841
bonds (distance) P-C4' energy: -13.905
flat angles C4'-P-C4' energy: -14.532
flat angles P-C4'-P energy: -11.270
tors. eta vs tors. theta energy: -7.119
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: 2
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -182.625189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.625189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.917187 (E_RNA)
where:
Base-Base interactions energy: -116.039
where: short stacking energy: -43.535
Base-Backbone interact. energy: -0.315
local terms energy: -67.564012
where:
bonds (distance) C4'-P energy: -15.311
bonds (distance) P-C4' energy: -15.142
flat angles C4'-P-C4' energy: -13.502
flat angles P-C4'-P energy: -12.240
tors. eta vs tors. theta energy: -11.368
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -134.406528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.406528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.086239 (E_RNA)
where:
Base-Base interactions energy: -85.382
where: short stacking energy: -32.150
Base-Backbone interact. energy: -0.203
local terms energy: -55.500514
where:
bonds (distance) C4'-P energy: -18.209
bonds (distance) P-C4' energy: -16.659
flat angles C4'-P-C4' energy: -12.307
flat angles P-C4'-P energy: 0.683
tors. eta vs tors. theta energy: -9.009
Dist. restrs. and SS energy: 6.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -228.073168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.073168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.257463 (E_RNA)
where:
Base-Base interactions energy: -148.655
where: short stacking energy: -62.824
Base-Backbone interact. energy: -0.522
local terms energy: -79.080648
where:
bonds (distance) C4'-P energy: -12.557
bonds (distance) P-C4' energy: -19.902
flat angles C4'-P-C4' energy: -14.362
flat angles P-C4'-P energy: -14.844
tors. eta vs tors. theta energy: -17.416
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: 7
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -223.644029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.644029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.012262 (E_RNA)
where:
Base-Base interactions energy: -139.915
where: short stacking energy: -60.021
Base-Backbone interact. energy: -0.083
local terms energy: -84.014409
where:
bonds (distance) C4'-P energy: -13.510
bonds (distance) P-C4' energy: -18.619
flat angles C4'-P-C4' energy: -20.958
flat angles P-C4'-P energy: -10.699
tors. eta vs tors. theta energy: -20.228
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: 3, replica: 1
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -199.864789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.864789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.744914 (E_RNA)
where:
Base-Base interactions energy: -130.787
where: short stacking energy: -43.370
Base-Backbone interact. energy: 0.365
local terms energy: -71.066418
where:
bonds (distance) C4'-P energy: -19.452
bonds (distance) P-C4' energy: -19.323
flat angles C4'-P-C4' energy: -11.883
flat angles P-C4'-P energy: -11.546
tors. eta vs tors. theta energy: -8.863
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -219.416939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.416939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.902668 (E_RNA)
where:
Base-Base interactions energy: -149.137
where: short stacking energy: -68.241
Base-Backbone interact. energy: -0.250
local terms energy: -70.516008
where:
bonds (distance) C4'-P energy: -14.622
bonds (distance) P-C4' energy: -13.898
flat angles C4'-P-C4' energy: -11.609
flat angles P-C4'-P energy: -10.677
tors. eta vs tors. theta energy: -19.711
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: 8
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -193.381293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.381293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.639701 (E_RNA)
where:
Base-Base interactions energy: -129.929
where: short stacking energy: -48.494
Base-Backbone interact. energy: -1.091
local terms energy: -62.619233
where:
bonds (distance) C4'-P energy: -15.214
bonds (distance) P-C4' energy: -15.935
flat angles C4'-P-C4' energy: -14.702
flat angles P-C4'-P energy: -7.481
tors. eta vs tors. theta energy: -9.287
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -173.252224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.252224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.462963 (E_RNA)
where:
Base-Base interactions energy: -115.198
where: short stacking energy: -43.802
Base-Backbone interact. energy: -0.172
local terms energy: -60.093224
where:
bonds (distance) C4'-P energy: -9.595
bonds (distance) P-C4' energy: -17.701
flat angles C4'-P-C4' energy: -14.959
flat angles P-C4'-P energy: -8.892
tors. eta vs tors. theta energy: -8.947
Dist. restrs. and SS energy: 2.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -200.000686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.000686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.447926 (E_RNA)
where:
Base-Base interactions energy: -130.385
where: short stacking energy: -58.837
Base-Backbone interact. energy: 0.772
local terms energy: -70.834844
where:
bonds (distance) C4'-P energy: -9.362
bonds (distance) P-C4' energy: -14.707
flat angles C4'-P-C4' energy: -16.588
flat angles P-C4'-P energy: -12.648
tors. eta vs tors. theta energy: -17.529
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -124.777635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.777635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.336518 (E_RNA)
where:
Base-Base interactions energy: -77.532
where: short stacking energy: -37.556
Base-Backbone interact. energy: -0.430
local terms energy: -52.374106
where:
bonds (distance) C4'-P energy: -10.762
bonds (distance) P-C4' energy: -11.225
flat angles C4'-P-C4' energy: -16.766
flat angles P-C4'-P energy: -6.094
tors. eta vs tors. theta energy: -7.526
Dist. restrs. and SS energy: 5.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -220.584421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.584421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.699381 (E_RNA)
where:
Base-Base interactions energy: -147.428
where: short stacking energy: -65.869
Base-Backbone interact. energy: -0.354
local terms energy: -72.916689
where:
bonds (distance) C4'-P energy: -15.772
bonds (distance) P-C4' energy: -18.327
flat angles C4'-P-C4' energy: -11.022
flat angles P-C4'-P energy: -7.445
tors. eta vs tors. theta energy: -20.351
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -222.161261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.161261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.410065 (E_RNA)
where:
Base-Base interactions energy: -149.282
where: short stacking energy: -66.122
Base-Backbone interact. energy: -0.005
local terms energy: -73.123423
where:
bonds (distance) C4'-P energy: -13.895
bonds (distance) P-C4' energy: -14.711
flat angles C4'-P-C4' energy: -16.110
flat angles P-C4'-P energy: -9.070
tors. eta vs tors. theta energy: -19.337
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -218.603942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.603942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.083988 (E_RNA)
where:
Base-Base interactions energy: -146.061
where: short stacking energy: -59.281
Base-Backbone interact. energy: -0.586
local terms energy: -72.436559
where:
bonds (distance) C4'-P energy: -18.632
bonds (distance) P-C4' energy: -13.066
flat angles C4'-P-C4' energy: -11.495
flat angles P-C4'-P energy: -10.521
tors. eta vs tors. theta energy: -18.722
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: 4, replica: 1
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -196.361028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.361028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.755383 (E_RNA)
where:
Base-Base interactions energy: -127.405
where: short stacking energy: -46.151
Base-Backbone interact. energy: -0.576
local terms energy: -68.773845
where:
bonds (distance) C4'-P energy: -11.611
bonds (distance) P-C4' energy: -20.203
flat angles C4'-P-C4' energy: -11.960
flat angles P-C4'-P energy: -14.368
tors. eta vs tors. theta energy: -10.632
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: 8
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -192.849556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.849556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.008335 (E_RNA)
where:
Base-Base interactions energy: -125.301
where: short stacking energy: -50.268
Base-Backbone interact. energy: -0.658
local terms energy: -68.049793
where:
bonds (distance) C4'-P energy: -13.817
bonds (distance) P-C4' energy: -18.278
flat angles C4'-P-C4' energy: -7.983
flat angles P-C4'-P energy: -14.101
tors. eta vs tors. theta energy: -13.871
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -183.554851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.554851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.786226 (E_RNA)
where:
Base-Base interactions energy: -119.402
where: short stacking energy: -49.126
Base-Backbone interact. energy: -0.032
local terms energy: -65.493439
where:
bonds (distance) C4'-P energy: -14.253
bonds (distance) P-C4' energy: -19.929
flat angles C4'-P-C4' energy: -14.269
flat angles P-C4'-P energy: -5.229
tors. eta vs tors. theta energy: -11.813
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -184.638270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.638270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.128288 (E_RNA)
where:
Base-Base interactions energy: -116.106
where: short stacking energy: -49.512
Base-Backbone interact. energy: -0.046
local terms energy: -68.976924
where:
bonds (distance) C4'-P energy: -13.127
bonds (distance) P-C4' energy: -16.530
flat angles C4'-P-C4' energy: -17.622
flat angles P-C4'-P energy: -9.430
tors. eta vs tors. theta energy: -12.268
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -128.149522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.149522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.923695 (E_RNA)
where:
Base-Base interactions energy: -91.694
where: short stacking energy: -36.744
Base-Backbone interact. energy: -0.062
local terms energy: -45.167740
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -17.509
flat angles C4'-P-C4' energy: -12.999
flat angles P-C4'-P energy: -5.921
tors. eta vs tors. theta energy: -0.690
Dist. restrs. and SS energy: 8.774 (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: 5
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -229.920736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.920736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.311209 (E_RNA)
where:
Base-Base interactions energy: -152.916
where: short stacking energy: -71.835
Base-Backbone interact. energy: 1.162
local terms energy: -78.557141
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -16.988
flat angles C4'-P-C4' energy: -16.497
flat angles P-C4'-P energy: -11.021
tors. eta vs tors. theta energy: -17.043
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: 6
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -230.012598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.012598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.961445 (E_RNA)
where:
Base-Base interactions energy: -152.745
where: short stacking energy: -67.417
Base-Backbone interact. energy: -0.529
local terms energy: -77.687756
where:
bonds (distance) C4'-P energy: -18.023
bonds (distance) P-C4' energy: -20.200
flat angles C4'-P-C4' energy: -15.662
flat angles P-C4'-P energy: -8.151
tors. eta vs tors. theta energy: -15.651
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -225.959764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.959764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.277782 (E_RNA)
where:
Base-Base interactions energy: -152.584
where: short stacking energy: -68.619
Base-Backbone interact. energy: 0.725
local terms energy: -74.418617
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -19.830
flat angles C4'-P-C4' energy: -11.984
flat angles P-C4'-P energy: -7.205
tors. eta vs tors. theta energy: -21.533
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: 4, replica: 8
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -213.353806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.353806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.440957 (E_RNA)
where:
Base-Base interactions energy: -147.941
where: short stacking energy: -58.795
Base-Backbone interact. energy: -0.691
local terms energy: -64.808894
where:
bonds (distance) C4'-P energy: -11.715
bonds (distance) P-C4' energy: -13.177
flat angles C4'-P-C4' energy: -16.226
flat angles P-C4'-P energy: -9.086
tors. eta vs tors. theta energy: -14.604
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: 5, replica: 1
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -197.506985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.506985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.576584 (E_RNA)
where:
Base-Base interactions energy: -132.735
where: short stacking energy: -49.479
Base-Backbone interact. energy: -0.563
local terms energy: -65.558252
where:
bonds (distance) C4'-P energy: -16.835
bonds (distance) P-C4' energy: -17.967
flat angles C4'-P-C4' energy: -11.309
flat angles P-C4'-P energy: -10.040
tors. eta vs tors. theta energy: -9.407
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -191.393555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.393555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.466579 (E_RNA)
where:
Base-Base interactions energy: -129.043
where: short stacking energy: -48.439
Base-Backbone interact. energy: -0.103
local terms energy: -62.321192
where:
bonds (distance) C4'-P energy: -14.810
bonds (distance) P-C4' energy: -17.209
flat angles C4'-P-C4' energy: -8.909
flat angles P-C4'-P energy: -12.556
tors. eta vs tors. theta energy: -8.838
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -163.695766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.695766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.762257 (E_RNA)
where:
Base-Base interactions energy: -102.356
where: short stacking energy: -39.873
Base-Backbone interact. energy: -0.173
local terms energy: -64.233094
where:
bonds (distance) C4'-P energy: -15.643
bonds (distance) P-C4' energy: -17.468
flat angles C4'-P-C4' energy: -14.924
flat angles P-C4'-P energy: -7.345
tors. eta vs tors. theta energy: -8.853
Dist. restrs. and SS energy: 3.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -116.471002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.471002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.138344 (E_RNA)
where:
Base-Base interactions energy: -83.128
where: short stacking energy: -28.824
Base-Backbone interact. energy: 3.946
local terms energy: -44.956468
where:
bonds (distance) C4'-P energy: -16.318
bonds (distance) P-C4' energy: -19.246
flat angles C4'-P-C4' energy: -4.745
flat angles P-C4'-P energy: -5.081
tors. eta vs tors. theta energy: 0.434
Dist. restrs. and SS energy: 7.667 (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: 5
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -236.280567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.280567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.588588 (E_RNA)
where:
Base-Base interactions energy: -160.999
where: short stacking energy: -69.332
Base-Backbone interact. energy: -0.592
local terms energy: -74.996833
where:
bonds (distance) C4'-P energy: -12.599
bonds (distance) P-C4' energy: -18.222
flat angles C4'-P-C4' energy: -11.771
flat angles P-C4'-P energy: -13.705
tors. eta vs tors. theta energy: -18.699
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: 2, replica: 6
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -229.276771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.276771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.702910 (E_RNA)
where:
Base-Base interactions energy: -151.191
where: short stacking energy: -66.485
Base-Backbone interact. energy: -1.464
local terms energy: -77.328396
where:
bonds (distance) C4'-P energy: -17.095
bonds (distance) P-C4' energy: -17.298
flat angles C4'-P-C4' energy: -13.443
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -17.364
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -230.211280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.211280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.881162 (E_RNA)
where:
Base-Base interactions energy: -149.709
where: short stacking energy: -69.629
Base-Backbone interact. energy: -0.250
local terms energy: -80.922587
where:
bonds (distance) C4'-P energy: -18.087
bonds (distance) P-C4' energy: -14.467
flat angles C4'-P-C4' energy: -17.908
flat angles P-C4'-P energy: -8.527
tors. eta vs tors. theta energy: -21.934
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -189.459012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.459012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.759243 (E_RNA)
where:
Base-Base interactions energy: -122.171
where: short stacking energy: -48.477
Base-Backbone interact. energy: -1.246
local terms energy: -66.342456
where:
bonds (distance) C4'-P energy: -15.975
bonds (distance) P-C4' energy: -13.886
flat angles C4'-P-C4' energy: -17.173
flat angles P-C4'-P energy: -8.178
tors. eta vs tors. theta energy: -11.131
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: 5, replica: 2
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -201.074574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.074574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.167651 (E_RNA)
where:
Base-Base interactions energy: -133.016
where: short stacking energy: -51.641
Base-Backbone interact. energy: -0.300
local terms energy: -69.457199
where:
bonds (distance) C4'-P energy: -16.620
bonds (distance) P-C4' energy: -16.284
flat angles C4'-P-C4' energy: -13.239
flat angles P-C4'-P energy: -11.837
tors. eta vs tors. theta energy: -11.477
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -188.211969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.211969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.588564 (E_RNA)
where:
Base-Base interactions energy: -123.127
where: short stacking energy: -47.267
Base-Backbone interact. energy: -0.705
local terms energy: -65.756264
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -15.000
flat angles C4'-P-C4' energy: -14.493
flat angles P-C4'-P energy: -11.557
tors. eta vs tors. theta energy: -8.012
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -164.214970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.214970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.926109 (E_RNA)
where:
Base-Base interactions energy: -115.093
where: short stacking energy: -44.352
Base-Backbone interact. energy: 0.495
local terms energy: -54.327852
where:
bonds (distance) C4'-P energy: -11.573
bonds (distance) P-C4' energy: -13.490
flat angles C4'-P-C4' energy: -11.281
flat angles P-C4'-P energy: -6.906
tors. eta vs tors. theta energy: -11.077
Dist. restrs. and SS energy: 4.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -107.533756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.533756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.356495 (E_RNA)
where:
Base-Base interactions energy: -59.679
where: short stacking energy: -20.666
Base-Backbone interact. energy: -0.547
local terms energy: -54.130056
where:
bonds (distance) C4'-P energy: -16.321
bonds (distance) P-C4' energy: -15.138
flat angles C4'-P-C4' energy: -14.950
flat angles P-C4'-P energy: -10.007
tors. eta vs tors. theta energy: 2.286
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: 5
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -232.450180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.450180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.463126 (E_RNA)
where:
Base-Base interactions energy: -154.005
where: short stacking energy: -65.046
Base-Backbone interact. energy: -0.515
local terms energy: -77.942621
where:
bonds (distance) C4'-P energy: -14.185
bonds (distance) P-C4' energy: -13.869
flat angles C4'-P-C4' energy: -19.203
flat angles P-C4'-P energy: -12.442
tors. eta vs tors. theta energy: -18.243
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: 7
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -234.864562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.864562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.704926 (E_RNA)
where:
Base-Base interactions energy: -155.495
where: short stacking energy: -69.784
Base-Backbone interact. energy: -0.044
local terms energy: -80.166588
where:
bonds (distance) C4'-P energy: -14.563
bonds (distance) P-C4' energy: -13.385
flat angles C4'-P-C4' energy: -16.061
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -22.841
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: 3, replica: 6
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -219.875699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.875699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.090094 (E_RNA)
where:
Base-Base interactions energy: -145.418
where: short stacking energy: -60.932
Base-Backbone interact. energy: 0.192
local terms energy: -74.878939
where:
bonds (distance) C4'-P energy: -19.049
bonds (distance) P-C4' energy: -11.270
flat angles C4'-P-C4' energy: -16.700
flat angles P-C4'-P energy: -9.736
tors. eta vs tors. theta energy: -18.125
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -197.484267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.484267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.785678 (E_RNA)
where:
Base-Base interactions energy: -131.153
where: short stacking energy: -48.723
Base-Backbone interact. energy: -0.303
local terms energy: -67.043508
where:
bonds (distance) C4'-P energy: -14.884
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -12.564
flat angles P-C4'-P energy: -8.481
tors. eta vs tors. theta energy: -12.042
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -186.810016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.810016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.340776 (E_RNA)
where:
Base-Base interactions energy: -121.075
where: short stacking energy: -50.246
Base-Backbone interact. energy: -0.446
local terms energy: -65.820138
where:
bonds (distance) C4'-P energy: -12.531
bonds (distance) P-C4' energy: -15.629
flat angles C4'-P-C4' energy: -14.341
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -13.151
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -156.352246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.352246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.763252 (E_RNA)
where:
Base-Base interactions energy: -107.448
where: short stacking energy: -43.691
Base-Backbone interact. energy: -0.027
local terms energy: -50.960429
where:
bonds (distance) C4'-P energy: -13.077
bonds (distance) P-C4' energy: -13.225
flat angles C4'-P-C4' energy: -12.393
flat angles P-C4'-P energy: -6.496
tors. eta vs tors. theta energy: -5.770
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -178.077961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.077961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.642872 (E_RNA)
where:
Base-Base interactions energy: -116.825
where: short stacking energy: -40.374
Base-Backbone interact. energy: -0.701
local terms energy: -62.116786
where:
bonds (distance) C4'-P energy: -13.667
bonds (distance) P-C4' energy: -14.195
flat angles C4'-P-C4' energy: -17.516
flat angles P-C4'-P energy: -4.756
tors. eta vs tors. theta energy: -11.983
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: 8, replica: 3
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -123.931269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.931269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.342535 (E_RNA)
where:
Base-Base interactions energy: -79.523
where: short stacking energy: -30.955
Base-Backbone interact. energy: -0.556
local terms energy: -54.263103
where:
bonds (distance) C4'-P energy: -12.103
bonds (distance) P-C4' energy: -13.546
flat angles C4'-P-C4' energy: -12.738
flat angles P-C4'-P energy: -8.707
tors. eta vs tors. theta energy: -7.169
Dist. restrs. and SS energy: 10.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -238.682187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.682187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.029150 (E_RNA)
where:
Base-Base interactions energy: -152.036
where: short stacking energy: -69.515
Base-Backbone interact. energy: -0.039
local terms energy: -86.954171
where:
bonds (distance) C4'-P energy: -14.073
bonds (distance) P-C4' energy: -20.045
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -13.721
tors. eta vs tors. theta energy: -22.031
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: 5
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -223.670101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.670101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.878687 (E_RNA)
where:
Base-Base interactions energy: -152.780
where: short stacking energy: -68.819
Base-Backbone interact. energy: -0.545
local terms energy: -70.553671
where:
bonds (distance) C4'-P energy: -14.795
bonds (distance) P-C4' energy: -17.217
flat angles C4'-P-C4' energy: -9.591
flat angles P-C4'-P energy: -12.134
tors. eta vs tors. theta energy: -16.816
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -213.156597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.156597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.394833 (E_RNA)
where:
Base-Base interactions energy: -143.239
where: short stacking energy: -57.226
Base-Backbone interact. energy: -0.391
local terms energy: -71.670141
where:
bonds (distance) C4'-P energy: -12.356
bonds (distance) P-C4' energy: -14.371
flat angles C4'-P-C4' energy: -16.759
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -14.331
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -221.061278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.061278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.621359 (E_RNA)
where:
Base-Base interactions energy: -141.031
where: short stacking energy: -61.443
Base-Backbone interact. energy: -0.523
local terms energy: -80.067527
where:
bonds (distance) C4'-P energy: -16.500
bonds (distance) P-C4' energy: -14.405
flat angles C4'-P-C4' energy: -19.346
flat angles P-C4'-P energy: -14.081
tors. eta vs tors. theta energy: -15.735
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: 5, replica: 4
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -189.375014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.375014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.392912 (E_RNA)
where:
Base-Base interactions energy: -131.096
where: short stacking energy: -51.915
Base-Backbone interact. energy: -0.027
local terms energy: -59.480974
where:
bonds (distance) C4'-P energy: -18.147
bonds (distance) P-C4' energy: -15.083
flat angles C4'-P-C4' energy: -8.089
flat angles P-C4'-P energy: -11.309
tors. eta vs tors. theta energy: -6.853
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -178.622044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.622044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.395720 (E_RNA)
where:
Base-Base interactions energy: -121.066
where: short stacking energy: -46.420
Base-Backbone interact. energy: -0.550
local terms energy: -59.861734
where:
bonds (distance) C4'-P energy: -12.140
bonds (distance) P-C4' energy: -15.312
flat angles C4'-P-C4' energy: -12.383
flat angles P-C4'-P energy: -4.823
tors. eta vs tors. theta energy: -15.204
Dist. restrs. and SS energy: 2.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -160.844089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.844089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.698931 (E_RNA)
where:
Base-Base interactions energy: -108.643
where: short stacking energy: -39.829
Base-Backbone interact. energy: -0.615
local terms energy: -52.441079
where:
bonds (distance) C4'-P energy: -8.175
bonds (distance) P-C4' energy: -16.297
flat angles C4'-P-C4' energy: -8.192
flat angles P-C4'-P energy: -9.209
tors. eta vs tors. theta energy: -10.567
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: 8, replica: 3
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -110.896100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.896100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.929848 (E_RNA)
where:
Base-Base interactions energy: -80.477
where: short stacking energy: -33.001
Base-Backbone interact. energy: -0.788
local terms energy: -44.665165
where:
bonds (distance) C4'-P energy: -15.267
bonds (distance) P-C4' energy: -11.396
flat angles C4'-P-C4' energy: -9.848
flat angles P-C4'-P energy: -4.474
tors. eta vs tors. theta energy: -3.680
Dist. restrs. and SS energy: 15.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -246.084256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.084256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.283074 (E_RNA)
where:
Base-Base interactions energy: -157.394
where: short stacking energy: -73.022
Base-Backbone interact. energy: -0.021
local terms energy: -88.868140
where:
bonds (distance) C4'-P energy: -17.085
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -17.303
flat angles P-C4'-P energy: -14.350
tors. eta vs tors. theta energy: -23.308
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: 199
Temperature: 0.964286
Total energy: -227.748747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.748747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.721060 (E_RNA)
where:
Base-Base interactions energy: -146.938
where: short stacking energy: -63.885
Base-Backbone interact. energy: -0.443
local terms energy: -81.340080
where:
bonds (distance) C4'-P energy: -16.947
bonds (distance) P-C4' energy: -17.962
flat angles C4'-P-C4' energy: -15.934
flat angles P-C4'-P energy: -14.254
tors. eta vs tors. theta energy: -16.243
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -207.891483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.891483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.037890 (E_RNA)
where:
Base-Base interactions energy: -137.824
where: short stacking energy: -56.368
Base-Backbone interact. energy: -0.182
local terms energy: -70.958951
where:
bonds (distance) C4'-P energy: -14.757
bonds (distance) P-C4' energy: -18.347
flat angles C4'-P-C4' energy: -12.362
flat angles P-C4'-P energy: -8.862
tors. eta vs tors. theta energy: -16.631
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -209.494795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.494795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.755482 (E_RNA)
where:
Base-Base interactions energy: -135.402
where: short stacking energy: -56.128
Base-Backbone interact. energy: 0.173
local terms energy: -74.526511
where:
bonds (distance) C4'-P energy: -17.957
bonds (distance) P-C4' energy: -16.039
flat angles C4'-P-C4' energy: -15.147
flat angles P-C4'-P energy: -9.232
tors. eta vs tors. theta energy: -16.151
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: 5, replica: 4
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -167.022697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.022697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.260919 (E_RNA)
where:
Base-Base interactions energy: -111.252
where: short stacking energy: -39.152
Base-Backbone interact. energy: -0.275
local terms energy: -59.038267
where:
bonds (distance) C4'-P energy: -10.436
bonds (distance) P-C4' energy: -16.108
flat angles C4'-P-C4' energy: -11.548
flat angles P-C4'-P energy: -14.634
tors. eta vs tors. theta energy: -6.313
Dist. restrs. and SS energy: 3.238 (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: 1
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -170.676072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.676072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.324005 (E_RNA)
where:
Base-Base interactions energy: -111.353
where: short stacking energy: -44.121
Base-Backbone interact. energy: 1.147
local terms energy: -67.117315
where:
bonds (distance) C4'-P energy: -15.329
bonds (distance) P-C4' energy: -13.573
flat angles C4'-P-C4' energy: -13.439
flat angles P-C4'-P energy: -9.527
tors. eta vs tors. theta energy: -15.249
Dist. restrs. and SS energy: 6.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -181.071671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.071671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.339545 (E_RNA)
where:
Base-Base interactions energy: -120.115
where: short stacking energy: -42.099
Base-Backbone interact. energy: -0.616
local terms energy: -60.609418
where:
bonds (distance) C4'-P energy: -11.922
bonds (distance) P-C4' energy: -15.467
flat angles C4'-P-C4' energy: -11.910
flat angles P-C4'-P energy: -10.228
tors. eta vs tors. theta energy: -11.081
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: 8, replica: 3
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -124.622153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.622153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.361519 (E_RNA)
where:
Base-Base interactions energy: -81.578
where: short stacking energy: -37.473
Base-Backbone interact. energy: -0.002
local terms energy: -54.781929
where:
bonds (distance) C4'-P energy: -15.948
bonds (distance) P-C4' energy: -12.243
flat angles C4'-P-C4' energy: -11.985
flat angles P-C4'-P energy: -7.934
tors. eta vs tors. theta energy: -6.672
Dist. restrs. and SS energy: 11.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -242.217850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.217850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.579012 (E_RNA)
where:
Base-Base interactions energy: -160.539
where: short stacking energy: -72.515
Base-Backbone interact. energy: -0.223
local terms energy: -81.998859
where:
bonds (distance) C4'-P energy: -16.066
bonds (distance) P-C4' energy: -18.741
flat angles C4'-P-C4' energy: -15.409
flat angles P-C4'-P energy: -10.263
tors. eta vs tors. theta energy: -21.519
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -226.631067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.631067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.098727 (E_RNA)
where:
Base-Base interactions energy: -155.068
where: short stacking energy: -67.333
Base-Backbone interact. energy: -0.611
local terms energy: -71.419706
where:
bonds (distance) C4'-P energy: -13.022
bonds (distance) P-C4' energy: -15.150
flat angles C4'-P-C4' energy: -15.683
flat angles P-C4'-P energy: -9.650
tors. eta vs tors. theta energy: -17.915
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -207.387006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.387006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.212552 (E_RNA)
where:
Base-Base interactions energy: -133.452
where: short stacking energy: -44.409
Base-Backbone interact. energy: -0.272
local terms energy: -74.489038
where:
bonds (distance) C4'-P energy: -17.193
bonds (distance) P-C4' energy: -16.398
flat angles C4'-P-C4' energy: -15.402
flat angles P-C4'-P energy: -12.698
tors. eta vs tors. theta energy: -12.798
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: 4, replica: 6
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -205.673179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.673179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.798945 (E_RNA)
where:
Base-Base interactions energy: -133.647
where: short stacking energy: -52.190
Base-Backbone interact. energy: -0.294
local terms energy: -74.857955
where:
bonds (distance) C4'-P energy: -17.718
bonds (distance) P-C4' energy: -13.704
flat angles C4'-P-C4' energy: -20.004
flat angles P-C4'-P energy: -10.129
tors. eta vs tors. theta energy: -13.302
Dist. restrs. and SS energy: 3.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -183.756304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.756304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.274823 (E_RNA)
where:
Base-Base interactions energy: -122.425
where: short stacking energy: -51.814
Base-Backbone interact. energy: -0.811
local terms energy: -67.038751
where:
bonds (distance) C4'-P energy: -12.146
bonds (distance) P-C4' energy: -19.929
flat angles C4'-P-C4' energy: -12.209
flat angles P-C4'-P energy: -7.433
tors. eta vs tors. theta energy: -15.321
Dist. restrs. and SS energy: 6.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -171.462896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.462896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.295626 (E_RNA)
where:
Base-Base interactions energy: -119.985
where: short stacking energy: -38.800
Base-Backbone interact. energy: -0.022
local terms energy: -55.996910
where:
bonds (distance) C4'-P energy: -6.918
bonds (distance) P-C4' energy: -16.909
flat angles C4'-P-C4' energy: -9.146
flat angles P-C4'-P energy: -12.640
tors. eta vs tors. theta energy: -10.383
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.708 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -187.441567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.441567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.837855 (E_RNA)
where:
Base-Base interactions energy: -115.446
where: short stacking energy: -44.021
Base-Backbone interact. energy: -0.511
local terms energy: -71.881329
where:
bonds (distance) C4'-P energy: -13.034
bonds (distance) P-C4' energy: -19.422
flat angles C4'-P-C4' energy: -17.911
flat angles P-C4'-P energy: -8.908
tors. eta vs tors. theta energy: -12.605
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -131.583826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.583826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.809158 (E_RNA)
where:
Base-Base interactions energy: -91.679
where: short stacking energy: -32.826
Base-Backbone interact. energy: -0.417
local terms energy: -48.713891
where:
bonds (distance) C4'-P energy: -12.480
bonds (distance) P-C4' energy: -11.579
flat angles C4'-P-C4' energy: -16.056
flat angles P-C4'-P energy: -2.366
tors. eta vs tors. theta energy: -6.233
Dist. restrs. and SS energy: 9.225 (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: 7
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -238.014954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.014954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.093107 (E_RNA)
where:
Base-Base interactions energy: -153.796
where: short stacking energy: -70.748
Base-Backbone interact. energy: -0.130
local terms energy: -84.167719
where:
bonds (distance) C4'-P energy: -18.587
bonds (distance) P-C4' energy: -13.306
flat angles C4'-P-C4' energy: -17.436
flat angles P-C4'-P energy: -15.634
tors. eta vs tors. theta energy: -19.204
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: 2
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -215.828060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.828060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.346079 (E_RNA)
where:
Base-Base interactions energy: -139.433
where: short stacking energy: -53.814
Base-Backbone interact. energy: -0.461
local terms energy: -76.784181
where:
bonds (distance) C4'-P energy: -15.587
bonds (distance) P-C4' energy: -19.041
flat angles C4'-P-C4' energy: -18.833
flat angles P-C4'-P energy: -12.198
tors. eta vs tors. theta energy: -11.124
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -226.561751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.561751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.856623 (E_RNA)
where:
Base-Base interactions energy: -147.233
where: short stacking energy: -58.586
Base-Backbone interact. energy: 1.213
local terms energy: -80.883670
where:
bonds (distance) C4'-P energy: -15.937
bonds (distance) P-C4' energy: -19.203
flat angles C4'-P-C4' energy: -16.008
flat angles P-C4'-P energy: -12.004
tors. eta vs tors. theta energy: -17.732
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -203.861793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.861793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.964421 (E_RNA)
where:
Base-Base interactions energy: -138.391
where: short stacking energy: -62.401
Base-Backbone interact. energy: -0.302
local terms energy: -66.270818
where:
bonds (distance) C4'-P energy: -9.642
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -12.430
flat angles P-C4'-P energy: -7.385
tors. eta vs tors. theta energy: -17.094
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -176.450523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.450523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.010224 (E_RNA)
where:
Base-Base interactions energy: -117.933
where: short stacking energy: -46.534
Base-Backbone interact. energy: -0.903
local terms energy: -62.174712
where:
bonds (distance) C4'-P energy: -13.745
bonds (distance) P-C4' energy: -11.801
flat angles C4'-P-C4' energy: -16.105
flat angles P-C4'-P energy: -8.376
tors. eta vs tors. theta energy: -12.147
Dist. restrs. and SS energy: 4.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -179.833544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.833544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.916603 (E_RNA)
where:
Base-Base interactions energy: -124.501
where: short stacking energy: -50.972
Base-Backbone interact. energy: -1.489
local terms energy: -59.925951
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -6.285
flat angles C4'-P-C4' energy: -15.425
flat angles P-C4'-P energy: -10.635
tors. eta vs tors. theta energy: -11.695
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -171.332572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.332572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.172437 (E_RNA)
where:
Base-Base interactions energy: -113.693
where: short stacking energy: -45.579
Base-Backbone interact. energy: -0.063
local terms energy: -61.761757
where:
bonds (distance) C4'-P energy: -16.099
bonds (distance) P-C4' energy: -17.147
flat angles C4'-P-C4' energy: -11.612
flat angles P-C4'-P energy: -8.983
tors. eta vs tors. theta energy: -7.921
Dist. restrs. and SS energy: 2.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -135.879207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.879207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.295347 (E_RNA)
where:
Base-Base interactions energy: -92.326
where: short stacking energy: -37.790
Base-Backbone interact. energy: -0.568
local terms energy: -52.941548
where:
bonds (distance) C4'-P energy: -12.491
bonds (distance) P-C4' energy: -15.325
flat angles C4'-P-C4' energy: -8.823
flat angles P-C4'-P energy: -11.013
tors. eta vs tors. theta energy: -5.290
Dist. restrs. and SS energy: 9.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -248.473802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.473802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.751222 (E_RNA)
where:
Base-Base interactions energy: -160.916
where: short stacking energy: -73.532
Base-Backbone interact. energy: -0.113
local terms energy: -87.776353
where:
bonds (distance) C4'-P energy: -16.122
bonds (distance) P-C4' energy: -19.818
flat angles C4'-P-C4' energy: -16.916
flat angles P-C4'-P energy: -14.709
tors. eta vs tors. theta energy: -20.212
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -217.372885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.372885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.527830 (E_RNA)
where:
Base-Base interactions energy: -138.338
where: short stacking energy: -60.551
Base-Backbone interact. energy: 0.685
local terms energy: -80.297220
where:
bonds (distance) C4'-P energy: -12.141
bonds (distance) P-C4' energy: -18.151
flat angles C4'-P-C4' energy: -19.598
flat angles P-C4'-P energy: -10.284
tors. eta vs tors. theta energy: -20.122
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -212.094997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.094997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.094997 (E_RNA)
where:
Base-Base interactions energy: -143.547
where: short stacking energy: -58.241
Base-Backbone interact. energy: -0.626
local terms energy: -67.921712
where:
bonds (distance) C4'-P energy: -16.124
bonds (distance) P-C4' energy: -15.808
flat angles C4'-P-C4' energy: -16.532
flat angles P-C4'-P energy: -3.782
tors. eta vs tors. theta energy: -15.677
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: 5
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -202.277174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.277174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.683459 (E_RNA)
where:
Base-Base interactions energy: -138.525
where: short stacking energy: -55.894
Base-Backbone interact. energy: -0.054
local terms energy: -66.210537
where:
bonds (distance) C4'-P energy: -11.603
bonds (distance) P-C4' energy: -17.207
flat angles C4'-P-C4' energy: -14.479
flat angles P-C4'-P energy: -9.080
tors. eta vs tors. theta energy: -13.842
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -180.347373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.347373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.949856 (E_RNA)
where:
Base-Base interactions energy: -116.060
where: short stacking energy: -49.985
Base-Backbone interact. energy: -0.478
local terms energy: -64.411228
where:
bonds (distance) C4'-P energy: -19.000
bonds (distance) P-C4' energy: -11.610
flat angles C4'-P-C4' energy: -15.300
flat angles P-C4'-P energy: -10.365
tors. eta vs tors. theta energy: -8.136
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -160.557468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.557468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.272837 (E_RNA)
where:
Base-Base interactions energy: -104.445
where: short stacking energy: -37.502
Base-Backbone interact. energy: -0.738
local terms energy: -58.089160
where:
bonds (distance) C4'-P energy: -12.150
bonds (distance) P-C4' energy: -14.513
flat angles C4'-P-C4' energy: -15.168
flat angles P-C4'-P energy: -7.769
tors. eta vs tors. theta energy: -8.490
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -159.329897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.329897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.769989 (E_RNA)
where:
Base-Base interactions energy: -105.847
where: short stacking energy: -35.296
Base-Backbone interact. energy: -0.220
local terms energy: -55.540175
where:
bonds (distance) C4'-P energy: -5.822
bonds (distance) P-C4' energy: -20.995
flat angles C4'-P-C4' energy: -16.371
flat angles P-C4'-P energy: -6.416
tors. eta vs tors. theta energy: -5.936
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -175.836305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.836305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.221671 (E_RNA)
where:
Base-Base interactions energy: -119.055
where: short stacking energy: -47.080
Base-Backbone interact. energy: 0.208
local terms energy: -60.460802
where:
bonds (distance) C4'-P energy: -15.242
bonds (distance) P-C4' energy: -14.361
flat angles C4'-P-C4' energy: -11.632
flat angles P-C4'-P energy: -6.270
tors. eta vs tors. theta energy: -12.957
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.086 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -238.674867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.674867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.290407 (E_RNA)
where:
Base-Base interactions energy: -148.638
where: short stacking energy: -68.039
Base-Backbone interact. energy: -0.057
local terms energy: -90.595333
where:
bonds (distance) C4'-P energy: -18.939
bonds (distance) P-C4' energy: -19.268
flat angles C4'-P-C4' energy: -17.279
flat angles P-C4'-P energy: -15.217
tors. eta vs tors. theta energy: -19.891
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -219.109298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.109298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.747486 (E_RNA)
where:
Base-Base interactions energy: -140.767
where: short stacking energy: -58.205
Base-Backbone interact. energy: -0.369
local terms energy: -78.611485
where:
bonds (distance) C4'-P energy: -17.797
bonds (distance) P-C4' energy: -19.502
flat angles C4'-P-C4' energy: -12.037
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -16.256
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -209.872299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.872299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.431644 (E_RNA)
where:
Base-Base interactions energy: -140.947
where: short stacking energy: -56.915
Base-Backbone interact. energy: 0.518
local terms energy: -70.002197
where:
bonds (distance) C4'-P energy: -15.145
bonds (distance) P-C4' energy: -16.219
flat angles C4'-P-C4' energy: -14.512
flat angles P-C4'-P energy: -10.841
tors. eta vs tors. theta energy: -13.286
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: 8
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -201.776938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.776938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.394771 (E_RNA)
where:
Base-Base interactions energy: -133.186
where: short stacking energy: -56.384
Base-Backbone interact. energy: -0.357
local terms energy: -68.852065
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -15.933
flat angles C4'-P-C4' energy: -20.195
flat angles P-C4'-P energy: -8.676
tors. eta vs tors. theta energy: -8.470
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -199.541290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.541290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.864337 (E_RNA)
where:
Base-Base interactions energy: -130.253
where: short stacking energy: -56.401
Base-Backbone interact. energy: 1.058
local terms energy: -72.961438
where:
bonds (distance) C4'-P energy: -17.381
bonds (distance) P-C4' energy: -16.542
flat angles C4'-P-C4' energy: -14.760
flat angles P-C4'-P energy: -10.644
tors. eta vs tors. theta energy: -13.634
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -161.791234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.791234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.516412 (E_RNA)
where:
Base-Base interactions energy: -107.880
where: short stacking energy: -38.248
Base-Backbone interact. energy: -0.161
local terms energy: -61.474882
where:
bonds (distance) C4'-P energy: -15.896
bonds (distance) P-C4' energy: -16.329
flat angles C4'-P-C4' energy: -12.009
flat angles P-C4'-P energy: -11.930
tors. eta vs tors. theta energy: -5.311
Dist. restrs. and SS energy: 7.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -138.079554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.079554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.671954 (E_RNA)
where:
Base-Base interactions energy: -96.425
where: short stacking energy: -29.680
Base-Backbone interact. energy: -1.163
local terms energy: -46.084465
where:
bonds (distance) C4'-P energy: -12.299
bonds (distance) P-C4' energy: -12.409
flat angles C4'-P-C4' energy: -17.399
flat angles P-C4'-P energy: -5.068
tors. eta vs tors. theta energy: 1.091
Dist. restrs. and SS energy: 5.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -145.252767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.252767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.853961 (E_RNA)
where:
Base-Base interactions energy: -103.637
where: short stacking energy: -42.114
Base-Backbone interact. energy: 0.025
local terms energy: -46.501805
where:
bonds (distance) C4'-P energy: -5.250
bonds (distance) P-C4' energy: -12.548
flat angles C4'-P-C4' energy: -12.520
flat angles P-C4'-P energy: -8.671
tors. eta vs tors. theta energy: -7.512
Dist. restrs. and SS energy: 3.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -245.811054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.811054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.393784 (E_RNA)
where:
Base-Base interactions energy: -160.046
where: short stacking energy: -76.381
Base-Backbone interact. energy: -0.021
local terms energy: -86.326728
where:
bonds (distance) C4'-P energy: -13.661
bonds (distance) P-C4' energy: -17.989
flat angles C4'-P-C4' energy: -16.208
flat angles P-C4'-P energy: -15.341
tors. eta vs tors. theta energy: -23.128
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -218.711877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.711877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.805433 (E_RNA)
where:
Base-Base interactions energy: -143.536
where: short stacking energy: -58.291
Base-Backbone interact. energy: -0.915
local terms energy: -74.354545
where:
bonds (distance) C4'-P energy: -14.329
bonds (distance) P-C4' energy: -17.503
flat angles C4'-P-C4' energy: -15.012
flat angles P-C4'-P energy: -12.262
tors. eta vs tors. theta energy: -15.249
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: 204
Temperature: 1.028571
Total energy: -206.043011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.043011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.257478 (E_RNA)
where:
Base-Base interactions energy: -131.087
where: short stacking energy: -51.778
Base-Backbone interact. energy: 1.275
local terms energy: -76.445736
where:
bonds (distance) C4'-P energy: -18.330
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -14.296
flat angles P-C4'-P energy: -13.430
tors. eta vs tors. theta energy: -10.676
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: 4, replica: 6
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -224.502700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.502700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.589360 (E_RNA)
where:
Base-Base interactions energy: -147.830
where: short stacking energy: -61.074
Base-Backbone interact. energy: -0.291
local terms energy: -76.468877
where:
bonds (distance) C4'-P energy: -13.839
bonds (distance) P-C4' energy: -18.974
flat angles C4'-P-C4' energy: -12.762
flat angles P-C4'-P energy: -14.373
tors. eta vs tors. theta energy: -16.522
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: 5, replica: 5
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -205.382533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.382533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.600380 (E_RNA)
where:
Base-Base interactions energy: -131.460
where: short stacking energy: -51.014
Base-Backbone interact. energy: 0.982
local terms energy: -75.221874
where:
bonds (distance) C4'-P energy: -15.784
bonds (distance) P-C4' energy: -19.567
flat angles C4'-P-C4' energy: -13.294
flat angles P-C4'-P energy: -9.097
tors. eta vs tors. theta energy: -17.481
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -167.455533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.455533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.676859 (E_RNA)
where:
Base-Base interactions energy: -109.353
where: short stacking energy: -37.848
Base-Backbone interact. energy: -0.415
local terms energy: -58.908093
where:
bonds (distance) C4'-P energy: -12.791
bonds (distance) P-C4' energy: -16.139
flat angles C4'-P-C4' energy: -13.133
flat angles P-C4'-P energy: -9.115
tors. eta vs tors. theta energy: -7.731
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -143.445820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.445820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.264797 (E_RNA)
where:
Base-Base interactions energy: -99.768
where: short stacking energy: -30.892
Base-Backbone interact. energy: -0.107
local terms energy: -48.265878
where:
bonds (distance) C4'-P energy: -10.070
bonds (distance) P-C4' energy: -13.311
flat angles C4'-P-C4' energy: -6.775
flat angles P-C4'-P energy: -11.854
tors. eta vs tors. theta energy: -6.255
Dist. restrs. and SS energy: 3.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -113.348210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.348210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.927750 (E_RNA)
where:
Base-Base interactions energy: -67.394
where: short stacking energy: -24.652
Base-Backbone interact. energy: -1.268
local terms energy: -54.812526
where:
bonds (distance) C4'-P energy: -14.430
bonds (distance) P-C4' energy: -19.131
flat angles C4'-P-C4' energy: -11.359
flat angles P-C4'-P energy: -8.599
tors. eta vs tors. theta energy: -1.295
Dist. restrs. and SS energy: 9.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -244.977836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.977836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.137329 (E_RNA)
where:
Base-Base interactions energy: -159.051
where: short stacking energy: -74.748
Base-Backbone interact. energy: -0.030
local terms energy: -87.039849
where:
bonds (distance) C4'-P energy: -19.398
bonds (distance) P-C4' energy: -17.599
flat angles C4'-P-C4' energy: -16.261
flat angles P-C4'-P energy: -12.285
tors. eta vs tors. theta energy: -21.497
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -208.290700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.290700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.674697 (E_RNA)
where:
Base-Base interactions energy: -140.281
where: short stacking energy: -51.532
Base-Backbone interact. energy: -1.131
local terms energy: -67.262388
where:
bonds (distance) C4'-P energy: -14.745
bonds (distance) P-C4' energy: -17.812
flat angles C4'-P-C4' energy: -13.223
flat angles P-C4'-P energy: -10.540
tors. eta vs tors. theta energy: -10.942
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: 205
Temperature: 1.028571
Total energy: -218.515402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.515402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.804995 (E_RNA)
where:
Base-Base interactions energy: -142.592
where: short stacking energy: -55.138
Base-Backbone interact. energy: 0.537
local terms energy: -78.136203
where:
bonds (distance) C4'-P energy: -14.827
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -16.525
flat angles P-C4'-P energy: -13.913
tors. eta vs tors. theta energy: -13.588
Dist. restrs. and SS energy: 0.290 (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: 5
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -213.024296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.024296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.732554 (E_RNA)
where:
Base-Base interactions energy: -141.632
where: short stacking energy: -56.532
Base-Backbone interact. energy: -0.510
local terms energy: -71.590736
where:
bonds (distance) C4'-P energy: -14.103
bonds (distance) P-C4' energy: -16.462
flat angles C4'-P-C4' energy: -16.705
flat angles P-C4'-P energy: -8.418
tors. eta vs tors. theta energy: -15.902
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -205.821494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.821494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.085798 (E_RNA)
where:
Base-Base interactions energy: -148.006
where: short stacking energy: -61.082
Base-Backbone interact. energy: -0.412
local terms energy: -57.691658
where:
bonds (distance) C4'-P energy: -14.685
bonds (distance) P-C4' energy: -11.792
flat angles C4'-P-C4' energy: -6.256
flat angles P-C4'-P energy: -8.200
tors. eta vs tors. theta energy: -16.759
Dist. restrs. and SS energy: 0.264 (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: 205
Temperature: 1.221429
Total energy: -166.969554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.969554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.449925 (E_RNA)
where:
Base-Base interactions energy: -127.181
where: short stacking energy: -49.718
Base-Backbone interact. energy: 1.540
local terms energy: -42.809035
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -8.698
flat angles C4'-P-C4' energy: -8.648
flat angles P-C4'-P energy: 0.377
tors. eta vs tors. theta energy: -11.757
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -151.946387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.946387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.899236 (E_RNA)
where:
Base-Base interactions energy: -93.913
where: short stacking energy: -37.767
Base-Backbone interact. energy: -0.476
local terms energy: -60.509819
where:
bonds (distance) C4'-P energy: -15.039
bonds (distance) P-C4' energy: -11.910
flat angles C4'-P-C4' energy: -12.673
flat angles P-C4'-P energy: -14.554
tors. eta vs tors. theta energy: -6.334
Dist. restrs. and SS energy: 2.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -119.051985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.051985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.346362 (E_RNA)
where:
Base-Base interactions energy: -76.389
where: short stacking energy: -23.958
Base-Backbone interact. energy: 0.304
local terms energy: -49.808983
where:
bonds (distance) C4'-P energy: -13.502
bonds (distance) P-C4' energy: -12.911
flat angles C4'-P-C4' energy: -15.926
flat angles P-C4'-P energy: -8.240
tors. eta vs tors. theta energy: 0.770
Dist. restrs. and SS energy: 6.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -250.288557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.288557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.881898 (E_RNA)
where:
Base-Base interactions energy: -160.033
where: short stacking energy: -72.809
Base-Backbone interact. energy: -0.009
local terms energy: -90.935788
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -17.232
flat angles C4'-P-C4' energy: -18.520
flat angles P-C4'-P energy: -13.534
tors. eta vs tors. theta energy: -23.630
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -211.153802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.153802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.275690 (E_RNA)
where:
Base-Base interactions energy: -144.463
where: short stacking energy: -56.131
Base-Backbone interact. energy: 0.587
local terms energy: -67.399141
where:
bonds (distance) C4'-P energy: -10.223
bonds (distance) P-C4' energy: -16.735
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -12.524
tors. eta vs tors. theta energy: -9.681
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -229.295792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.295792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.406246 (E_RNA)
where:
Base-Base interactions energy: -145.049
where: short stacking energy: -61.388
Base-Backbone interact. energy: -0.224
local terms energy: -84.549071
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -17.985
flat angles C4'-P-C4' energy: -16.911
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -18.148
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -212.263855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.263855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.390500 (E_RNA)
where:
Base-Base interactions energy: -136.390
where: short stacking energy: -55.381
Base-Backbone interact. energy: -0.257
local terms energy: -75.743054
where:
bonds (distance) C4'-P energy: -15.901
bonds (distance) P-C4' energy: -14.620
flat angles C4'-P-C4' energy: -18.248
flat angles P-C4'-P energy: -10.424
tors. eta vs tors. theta energy: -16.550
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: 5, replica: 6
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -197.246332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.246332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.755711 (E_RNA)
where:
Base-Base interactions energy: -138.145
where: short stacking energy: -50.934
Base-Backbone interact. energy: -0.408
local terms energy: -60.335054
where:
bonds (distance) C4'-P energy: -8.853
bonds (distance) P-C4' energy: -16.202
flat angles C4'-P-C4' energy: -14.186
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -10.171
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -177.121427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.121427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.238315 (E_RNA)
where:
Base-Base interactions energy: -114.553
where: short stacking energy: -52.476
Base-Backbone interact. energy: -0.134
local terms energy: -64.115432
where:
bonds (distance) C4'-P energy: -14.634
bonds (distance) P-C4' energy: -15.268
flat angles C4'-P-C4' energy: -14.449
flat angles P-C4'-P energy: -12.466
tors. eta vs tors. theta energy: -7.300
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -162.296248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.296248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.272687 (E_RNA)
where:
Base-Base interactions energy: -109.348
where: short stacking energy: -37.318
Base-Backbone interact. energy: -0.548
local terms energy: -56.376381
where:
bonds (distance) C4'-P energy: -13.636
bonds (distance) P-C4' energy: -17.237
flat angles C4'-P-C4' energy: -13.222
flat angles P-C4'-P energy: -6.791
tors. eta vs tors. theta energy: -5.490
Dist. restrs. and SS energy: 3.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -118.300961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.300961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.898338 (E_RNA)
where:
Base-Base interactions energy: -79.224
where: short stacking energy: -25.315
Base-Backbone interact. energy: -0.064
local terms energy: -44.611260
where:
bonds (distance) C4'-P energy: -9.265
bonds (distance) P-C4' energy: -14.286
flat angles C4'-P-C4' energy: -9.460
flat angles P-C4'-P energy: -7.722
tors. eta vs tors. theta energy: -3.878
Dist. restrs. and SS energy: 5.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -253.578905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.578905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.351392 (E_RNA)
where:
Base-Base interactions energy: -162.677
where: short stacking energy: -72.398
Base-Backbone interact. energy: -0.014
local terms energy: -92.193516
where:
bonds (distance) C4'-P energy: -14.700
bonds (distance) P-C4' energy: -20.154
flat angles C4'-P-C4' energy: -20.491
flat angles P-C4'-P energy: -12.499
tors. eta vs tors. theta energy: -24.350
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -215.170750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.170750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.395228 (E_RNA)
where:
Base-Base interactions energy: -137.022
where: short stacking energy: -53.431
Base-Backbone interact. energy: -1.436
local terms energy: -76.936418
where:
bonds (distance) C4'-P energy: -17.946
bonds (distance) P-C4' energy: -14.863
flat angles C4'-P-C4' energy: -19.951
flat angles P-C4'-P energy: -14.128
tors. eta vs tors. theta energy: -10.049
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: 3, replica: 5
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -203.167897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.167897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.841200 (E_RNA)
where:
Base-Base interactions energy: -138.993
where: short stacking energy: -57.547
Base-Backbone interact. energy: -0.530
local terms energy: -67.655589
where:
bonds (distance) C4'-P energy: -10.316
bonds (distance) P-C4' energy: -14.762
flat angles C4'-P-C4' energy: -14.729
flat angles P-C4'-P energy: -10.163
tors. eta vs tors. theta energy: -17.686
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.338 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -196.444277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.444277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.851076 (E_RNA)
where:
Base-Base interactions energy: -128.467
where: short stacking energy: -48.289
Base-Backbone interact. energy: -0.337
local terms energy: -69.047401
where:
bonds (distance) C4'-P energy: -14.580
bonds (distance) P-C4' energy: -14.649
flat angles C4'-P-C4' energy: -14.975
flat angles P-C4'-P energy: -9.742
tors. eta vs tors. theta energy: -15.101
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -191.544998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.544998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.386198 (E_RNA)
where:
Base-Base interactions energy: -111.017
where: short stacking energy: -47.228
Base-Backbone interact. energy: -0.465
local terms energy: -80.904203
where:
bonds (distance) C4'-P energy: -17.439
bonds (distance) P-C4' energy: -17.205
flat angles C4'-P-C4' energy: -15.975
flat angles P-C4'-P energy: -14.632
tors. eta vs tors. theta energy: -15.654
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -168.051892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.051892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.714749 (E_RNA)
where:
Base-Base interactions energy: -111.210
where: short stacking energy: -47.749
Base-Backbone interact. energy: -0.276
local terms energy: -61.228540
where:
bonds (distance) C4'-P energy: -17.780
bonds (distance) P-C4' energy: -15.925
flat angles C4'-P-C4' energy: -11.520
flat angles P-C4'-P energy: -9.567
tors. eta vs tors. theta energy: -6.436
Dist. restrs. and SS energy: 4.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -180.192838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.192838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.119360 (E_RNA)
where:
Base-Base interactions energy: -119.057
where: short stacking energy: -42.176
Base-Backbone interact. energy: -0.197
local terms energy: -63.865750
where:
bonds (distance) C4'-P energy: -13.581
bonds (distance) P-C4' energy: -20.958
flat angles C4'-P-C4' energy: -9.045
flat angles P-C4'-P energy: -9.213
tors. eta vs tors. theta energy: -11.070
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -102.058551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.058551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.594474 (E_RNA)
where:
Base-Base interactions energy: -70.906
where: short stacking energy: -26.684
Base-Backbone interact. energy: -0.479
local terms energy: -38.209188
where:
bonds (distance) C4'-P energy: -17.751
bonds (distance) P-C4' energy: -10.413
flat angles C4'-P-C4' energy: -5.450
flat angles P-C4'-P energy: -6.222
tors. eta vs tors. theta energy: 1.626
Dist. restrs. and SS energy: 7.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -248.284549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.284549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.910739 (E_RNA)
where:
Base-Base interactions energy: -162.096
where: short stacking energy: -71.135
Base-Backbone interact. energy: -0.008
local terms energy: -86.806881
where:
bonds (distance) C4'-P energy: -14.095
bonds (distance) P-C4' energy: -20.215
flat angles C4'-P-C4' energy: -15.379
flat angles P-C4'-P energy: -13.320
tors. eta vs tors. theta energy: -23.797
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -207.232410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.232410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.648297 (E_RNA)
where:
Base-Base interactions energy: -137.411
where: short stacking energy: -53.795
Base-Backbone interact. energy: -0.342
local terms energy: -69.895087
where:
bonds (distance) C4'-P energy: -17.249
bonds (distance) P-C4' energy: -17.818
flat angles C4'-P-C4' energy: -15.160
flat angles P-C4'-P energy: -10.382
tors. eta vs tors. theta energy: -9.286
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: 6
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -207.129180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.129180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.186450 (E_RNA)
where:
Base-Base interactions energy: -137.424
where: short stacking energy: -55.225
Base-Backbone interact. energy: -0.432
local terms energy: -70.234497
where:
bonds (distance) C4'-P energy: -13.756
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -11.998
flat angles P-C4'-P energy: -10.734
tors. eta vs tors. theta energy: -13.864
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -181.480299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.480299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.289681 (E_RNA)
where:
Base-Base interactions energy: -120.344
where: short stacking energy: -51.609
Base-Backbone interact. energy: -0.310
local terms energy: -63.238098
where:
bonds (distance) C4'-P energy: -15.805
bonds (distance) P-C4' energy: -15.637
flat angles C4'-P-C4' energy: -8.893
flat angles P-C4'-P energy: -10.325
tors. eta vs tors. theta energy: -12.579
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -183.406550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.406550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.902616 (E_RNA)
where:
Base-Base interactions energy: -115.737
where: short stacking energy: -46.010
Base-Backbone interact. energy: -0.119
local terms energy: -68.046030
where:
bonds (distance) C4'-P energy: -16.041
bonds (distance) P-C4' energy: -17.054
flat angles C4'-P-C4' energy: -14.847
flat angles P-C4'-P energy: -9.137
tors. eta vs tors. theta energy: -10.968
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: 6, replica: 3
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -147.076014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.076014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.614141 (E_RNA)
where:
Base-Base interactions energy: -94.623
where: short stacking energy: -34.886
Base-Backbone interact. energy: -0.328
local terms energy: -58.663008
where:
bonds (distance) C4'-P energy: -15.524
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -10.728
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -4.576
Dist. restrs. and SS energy: 6.538 (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: 4
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -201.138358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.138358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.415836 (E_RNA)
where:
Base-Base interactions energy: -133.191
where: short stacking energy: -52.366
Base-Backbone interact. energy: -0.134
local terms energy: -68.091451
where:
bonds (distance) C4'-P energy: -14.911
bonds (distance) P-C4' energy: -17.036
flat angles C4'-P-C4' energy: -11.674
flat angles P-C4'-P energy: -9.530
tors. eta vs tors. theta energy: -14.940
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: 8, replica: 1
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -136.835525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.835525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.109370 (E_RNA)
where:
Base-Base interactions energy: -92.637
where: short stacking energy: -33.124
Base-Backbone interact. energy: 0.447
local terms energy: -47.919251
where:
bonds (distance) C4'-P energy: -13.336
bonds (distance) P-C4' energy: -11.760
flat angles C4'-P-C4' energy: -12.960
flat angles P-C4'-P energy: -2.001
tors. eta vs tors. theta energy: -7.863
Dist. restrs. and SS energy: 3.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -242.537543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.537543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.063274 (E_RNA)
where:
Base-Base interactions energy: -156.931
where: short stacking energy: -63.300
Base-Backbone interact. energy: -0.133
local terms energy: -86.647063
where:
bonds (distance) C4'-P energy: -16.542
bonds (distance) P-C4' energy: -19.081
flat angles C4'-P-C4' energy: -17.614
flat angles P-C4'-P energy: -12.517
tors. eta vs tors. theta energy: -20.893
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -206.247256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.247256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.169357 (E_RNA)
where:
Base-Base interactions energy: -141.285
where: short stacking energy: -61.054
Base-Backbone interact. energy: -0.365
local terms energy: -67.508329
where:
bonds (distance) C4'-P energy: -15.119
bonds (distance) P-C4' energy: -14.706
flat angles C4'-P-C4' energy: -11.695
flat angles P-C4'-P energy: -11.009
tors. eta vs tors. theta energy: -14.979
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -206.803988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.803988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.639109 (E_RNA)
where:
Base-Base interactions energy: -134.782
where: short stacking energy: -60.542
Base-Backbone interact. energy: -0.682
local terms energy: -72.175698
where:
bonds (distance) C4'-P energy: -15.407
bonds (distance) P-C4' energy: -18.862
flat angles C4'-P-C4' energy: -17.799
flat angles P-C4'-P energy: -9.064
tors. eta vs tors. theta energy: -11.044
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: 4, replica: 2
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -190.433298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.433298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.260710 (E_RNA)
where:
Base-Base interactions energy: -114.806
where: short stacking energy: -45.026
Base-Backbone interact. energy: -0.395
local terms energy: -76.144176
where:
bonds (distance) C4'-P energy: -14.517
bonds (distance) P-C4' energy: -18.971
flat angles C4'-P-C4' energy: -16.446
flat angles P-C4'-P energy: -12.732
tors. eta vs tors. theta energy: -13.477
Dist. restrs. and SS energy: 0.827 (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: 209
Temperature: 1.157143
Total energy: -183.463938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.463938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.033598 (E_RNA)
where:
Base-Base interactions energy: -121.583
where: short stacking energy: -45.295
Base-Backbone interact. energy: 0.302
local terms energy: -63.138952
where:
bonds (distance) C4'-P energy: -9.814
bonds (distance) P-C4' energy: -11.128
flat angles C4'-P-C4' energy: -18.736
flat angles P-C4'-P energy: -9.860
tors. eta vs tors. theta energy: -13.601
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -198.104138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.104138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.166869 (E_RNA)
where:
Base-Base interactions energy: -136.324
where: short stacking energy: -52.322
Base-Backbone interact. energy: 0.953
local terms energy: -64.034978
where:
bonds (distance) C4'-P energy: -8.024
bonds (distance) P-C4' energy: -17.738
flat angles C4'-P-C4' energy: -13.741
flat angles P-C4'-P energy: -7.054
tors. eta vs tors. theta energy: -17.478
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -143.844688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.844688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.060011 (E_RNA)
where:
Base-Base interactions energy: -97.556
where: short stacking energy: -37.684
Base-Backbone interact. energy: -0.309
local terms energy: -52.194912
where:
bonds (distance) C4'-P energy: -12.895
bonds (distance) P-C4' energy: -17.201
flat angles C4'-P-C4' energy: -12.336
flat angles P-C4'-P energy: -5.464
tors. eta vs tors. theta energy: -4.300
Dist. restrs. and SS energy: 6.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -125.209275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.209275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.321555 (E_RNA)
where:
Base-Base interactions energy: -83.999
where: short stacking energy: -33.006
Base-Backbone interact. energy: -0.451
local terms energy: -46.871187
where:
bonds (distance) C4'-P energy: -10.841
bonds (distance) P-C4' energy: -13.471
flat angles C4'-P-C4' energy: -8.332
flat angles P-C4'-P energy: -6.460
tors. eta vs tors. theta energy: -7.767
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -242.288985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.288985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.376930 (E_RNA)
where:
Base-Base interactions energy: -155.101
where: short stacking energy: -63.533
Base-Backbone interact. energy: -0.060
local terms energy: -87.215147
where:
bonds (distance) C4'-P energy: -16.815
bonds (distance) P-C4' energy: -16.404
flat angles C4'-P-C4' energy: -16.240
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -22.485
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: 6
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -209.098478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.098478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.467924 (E_RNA)
where:
Base-Base interactions energy: -139.822
where: short stacking energy: -54.400
Base-Backbone interact. energy: -0.261
local terms energy: -71.734764
where:
bonds (distance) C4'-P energy: -14.770
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -14.758
flat angles P-C4'-P energy: -12.118
tors. eta vs tors. theta energy: -12.661
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -201.346022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.346022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.341393 (E_RNA)
where:
Base-Base interactions energy: -125.880
where: short stacking energy: -53.081
Base-Backbone interact. energy: -0.196
local terms energy: -77.045448
where:
bonds (distance) C4'-P energy: -17.790
bonds (distance) P-C4' energy: -20.541
flat angles C4'-P-C4' energy: -16.764
flat angles P-C4'-P energy: -7.947
tors. eta vs tors. theta energy: -14.003
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -203.411029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.411029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.482020 (E_RNA)
where:
Base-Base interactions energy: -128.055
where: short stacking energy: -47.661
Base-Backbone interact. energy: -0.341
local terms energy: -75.086018
where:
bonds (distance) C4'-P energy: -12.947
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -17.112
flat angles P-C4'-P energy: -14.265
tors. eta vs tors. theta energy: -12.049
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: 4
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -213.505604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.505604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.066941 (E_RNA)
where:
Base-Base interactions energy: -137.494
where: short stacking energy: -58.309
Base-Backbone interact. energy: -0.118
local terms energy: -76.479674
where:
bonds (distance) C4'-P energy: -13.412
bonds (distance) P-C4' energy: -16.350
flat angles C4'-P-C4' energy: -15.390
flat angles P-C4'-P energy: -15.406
tors. eta vs tors. theta energy: -15.921
Dist. restrs. and SS energy: 0.561 (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: 5
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -163.591244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.591244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.978487 (E_RNA)
where:
Base-Base interactions energy: -90.978
where: short stacking energy: -33.858
Base-Backbone interact. energy: -0.472
local terms energy: -73.528441
where:
bonds (distance) C4'-P energy: -15.732
bonds (distance) P-C4' energy: -21.745
flat angles C4'-P-C4' energy: -18.915
flat angles P-C4'-P energy: -7.404
tors. eta vs tors. theta energy: -9.733
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -141.446245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.446245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.170921 (E_RNA)
where:
Base-Base interactions energy: -93.360
where: short stacking energy: -33.107
Base-Backbone interact. energy: -0.266
local terms energy: -52.544524
where:
bonds (distance) C4'-P energy: -11.172
bonds (distance) P-C4' energy: -16.286
flat angles C4'-P-C4' energy: -13.444
flat angles P-C4'-P energy: -3.538
tors. eta vs tors. theta energy: -8.105
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: 8, replica: 1
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -130.080670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.080670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.384738 (E_RNA)
where:
Base-Base interactions energy: -74.260
where: short stacking energy: -15.892
Base-Backbone interact. energy: -0.250
local terms energy: -59.597748
where:
bonds (distance) C4'-P energy: -13.176
bonds (distance) P-C4' energy: -15.347
flat angles C4'-P-C4' energy: -10.959
flat angles P-C4'-P energy: -12.103
tors. eta vs tors. theta energy: -8.012
Dist. restrs. and SS energy: 3.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -239.139021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.139021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.667799 (E_RNA)
where:
Base-Base interactions energy: -156.815
where: short stacking energy: -67.253
Base-Backbone interact. energy: -0.166
local terms energy: -82.987944
where:
bonds (distance) C4'-P energy: -16.480
bonds (distance) P-C4' energy: -18.237
flat angles C4'-P-C4' energy: -14.118
flat angles P-C4'-P energy: -11.599
tors. eta vs tors. theta energy: -22.553
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -207.101249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.101249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.732279 (E_RNA)
where:
Base-Base interactions energy: -133.566
where: short stacking energy: -49.818
Base-Backbone interact. energy: -0.618
local terms energy: -73.763551
where:
bonds (distance) C4'-P energy: -16.564
bonds (distance) P-C4' energy: -14.345
flat angles C4'-P-C4' energy: -15.949
flat angles P-C4'-P energy: -12.069
tors. eta vs tors. theta energy: -14.837
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -207.495801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.495801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.939606 (E_RNA)
where:
Base-Base interactions energy: -139.286
where: short stacking energy: -55.163
Base-Backbone interact. energy: -0.044
local terms energy: -69.361859
where:
bonds (distance) C4'-P energy: -16.070
bonds (distance) P-C4' energy: -16.339
flat angles C4'-P-C4' energy: -13.180
flat angles P-C4'-P energy: -11.026
tors. eta vs tors. theta energy: -12.746
Dist. restrs. and SS energy: 0.444 (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: 8
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -202.568560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.568560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.712498 (E_RNA)
where:
Base-Base interactions energy: -131.626
where: short stacking energy: -57.771
Base-Backbone interact. energy: 0.833
local terms energy: -72.937251
where:
bonds (distance) C4'-P energy: -15.443
bonds (distance) P-C4' energy: -15.553
flat angles C4'-P-C4' energy: -17.297
flat angles P-C4'-P energy: -11.131
tors. eta vs tors. theta energy: -13.512
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -199.596342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.596342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.677342 (E_RNA)
where:
Base-Base interactions energy: -128.923
where: short stacking energy: -49.499
Base-Backbone interact. energy: -0.235
local terms energy: -73.314781
where:
bonds (distance) C4'-P energy: -13.661
bonds (distance) P-C4' energy: -17.727
flat angles C4'-P-C4' energy: -17.003
flat angles P-C4'-P energy: -13.125
tors. eta vs tors. theta energy: -11.798
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -170.140166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.140166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.680081 (E_RNA)
where:
Base-Base interactions energy: -115.080
where: short stacking energy: -42.877
Base-Backbone interact. energy: -0.316
local terms energy: -56.318054
where:
bonds (distance) C4'-P energy: -13.826
bonds (distance) P-C4' energy: -11.170
flat angles C4'-P-C4' energy: -9.676
flat angles P-C4'-P energy: -10.546
tors. eta vs tors. theta energy: -11.101
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -121.584246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.584246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.222442 (E_RNA)
where:
Base-Base interactions energy: -78.128
where: short stacking energy: -36.222
Base-Backbone interact. energy: -0.258
local terms energy: -53.115070
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -9.839
flat angles C4'-P-C4' energy: -16.294
flat angles P-C4'-P energy: -4.011
tors. eta vs tors. theta energy: -7.486
Dist. restrs. and SS energy: 9.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -161.913141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.913141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.371476 (E_RNA)
where:
Base-Base interactions energy: -112.140
where: short stacking energy: -36.529
Base-Backbone interact. energy: -0.637
local terms energy: -51.945325
where:
bonds (distance) C4'-P energy: -9.118
bonds (distance) P-C4' energy: -17.585
flat angles C4'-P-C4' energy: -10.446
flat angles P-C4'-P energy: -9.198
tors. eta vs tors. theta energy: -5.599
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -212.341547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.341547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.512416 (E_RNA)
where:
Base-Base interactions energy: -142.039
where: short stacking energy: -58.650
Base-Backbone interact. energy: -0.230
local terms energy: -70.767953
where:
bonds (distance) C4'-P energy: -16.416
bonds (distance) P-C4' energy: -17.636
flat angles C4'-P-C4' energy: -10.090
flat angles P-C4'-P energy: -9.936
tors. eta vs tors. theta energy: -16.690
Dist. restrs. and SS energy: 0.171 (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: 7
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -245.429071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.429071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.584559 (E_RNA)
where:
Base-Base interactions energy: -158.352
where: short stacking energy: -73.492
Base-Backbone interact. energy: -0.249
local terms energy: -87.840781
where:
bonds (distance) C4'-P energy: -17.042
bonds (distance) P-C4' energy: -16.360
flat angles C4'-P-C4' energy: -17.590
flat angles P-C4'-P energy: -14.796
tors. eta vs tors. theta energy: -22.053
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -216.227775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.227775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.452307 (E_RNA)
where:
Base-Base interactions energy: -137.714
where: short stacking energy: -53.721
Base-Backbone interact. energy: -0.471
local terms energy: -78.266755
where:
bonds (distance) C4'-P energy: -18.284
bonds (distance) P-C4' energy: -18.224
flat angles C4'-P-C4' energy: -16.634
flat angles P-C4'-P energy: -11.576
tors. eta vs tors. theta energy: -13.550
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: 212
Temperature: 1.092857
Total energy: -214.618304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.618304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.367452 (E_RNA)
where:
Base-Base interactions energy: -146.650
where: short stacking energy: -60.678
Base-Backbone interact. energy: -0.025
local terms energy: -68.846288
where:
bonds (distance) C4'-P energy: -9.867
bonds (distance) P-C4' energy: -17.131
flat angles C4'-P-C4' energy: -14.438
flat angles P-C4'-P energy: -8.943
tors. eta vs tors. theta energy: -18.467
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -185.703904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.703904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.946062 (E_RNA)
where:
Base-Base interactions energy: -128.259
where: short stacking energy: -51.061
Base-Backbone interact. energy: 0.706
local terms energy: -59.422703
where:
bonds (distance) C4'-P energy: -9.359
bonds (distance) P-C4' energy: -10.956
flat angles C4'-P-C4' energy: -14.294
flat angles P-C4'-P energy: -10.600
tors. eta vs tors. theta energy: -14.215
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -185.215256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.215256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.425347 (E_RNA)
where:
Base-Base interactions energy: -128.569
where: short stacking energy: -48.692
Base-Backbone interact. energy: -0.702
local terms energy: -57.664582
where:
bonds (distance) C4'-P energy: -11.400
bonds (distance) P-C4' energy: -15.419
flat angles C4'-P-C4' energy: -10.529
flat angles P-C4'-P energy: -11.312
tors. eta vs tors. theta energy: -9.006
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -168.376167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.376167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.919360 (E_RNA)
where:
Base-Base interactions energy: -110.826
where: short stacking energy: -44.625
Base-Backbone interact. energy: -0.501
local terms energy: -62.340053
where:
bonds (distance) C4'-P energy: -13.506
bonds (distance) P-C4' energy: -17.700
flat angles C4'-P-C4' energy: -18.317
flat angles P-C4'-P energy: -7.686
tors. eta vs tors. theta energy: -5.131
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.748 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -117.316411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.316411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.042940 (E_RNA)
where:
Base-Base interactions energy: -71.756
where: short stacking energy: -26.737
Base-Backbone interact. energy: -0.419
local terms energy: -50.628591
where:
bonds (distance) C4'-P energy: -15.751
bonds (distance) P-C4' energy: -11.808
flat angles C4'-P-C4' energy: -15.323
flat angles P-C4'-P energy: -4.988
tors. eta vs tors. theta energy: -2.759
Dist. restrs. and SS energy: 4.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -208.366561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.366561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.397195 (E_RNA)
where:
Base-Base interactions energy: -131.461
where: short stacking energy: -45.522
Base-Backbone interact. energy: -0.272
local terms energy: -77.469260
where:
bonds (distance) C4'-P energy: -16.227
bonds (distance) P-C4' energy: -19.647
flat angles C4'-P-C4' energy: -17.418
flat angles P-C4'-P energy: -12.104
tors. eta vs tors. theta energy: -12.073
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -237.073341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.073341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.107441 (E_RNA)
where:
Base-Base interactions energy: -155.901
where: short stacking energy: -69.198
Base-Backbone interact. energy: -0.132
local terms energy: -81.446692
where:
bonds (distance) C4'-P energy: -13.587
bonds (distance) P-C4' energy: -16.956
flat angles C4'-P-C4' energy: -18.086
flat angles P-C4'-P energy: -11.935
tors. eta vs tors. theta energy: -20.883
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -216.687266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.687266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.442910 (E_RNA)
where:
Base-Base interactions energy: -138.016
where: short stacking energy: -59.690
Base-Backbone interact. energy: -1.240
local terms energy: -78.186545
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -18.731
flat angles C4'-P-C4' energy: -16.428
flat angles P-C4'-P energy: -15.870
tors. eta vs tors. theta energy: -10.973
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -202.746312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.746312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.602569 (E_RNA)
where:
Base-Base interactions energy: -138.470
where: short stacking energy: -53.844
Base-Backbone interact. energy: 3.876
local terms energy: -69.011630
where:
bonds (distance) C4'-P energy: -14.128
bonds (distance) P-C4' energy: -12.003
flat angles C4'-P-C4' energy: -15.352
flat angles P-C4'-P energy: -15.955
tors. eta vs tors. theta energy: -11.574
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -184.809073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.809073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.642169 (E_RNA)
where:
Base-Base interactions energy: -129.988
where: short stacking energy: -44.792
Base-Backbone interact. energy: -0.105
local terms energy: -56.549786
where:
bonds (distance) C4'-P energy: -9.656
bonds (distance) P-C4' energy: -11.323
flat angles C4'-P-C4' energy: -17.798
flat angles P-C4'-P energy: -10.617
tors. eta vs tors. theta energy: -7.156
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -161.540946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.540946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.638761 (E_RNA)
where:
Base-Base interactions energy: -107.484
where: short stacking energy: -44.835
Base-Backbone interact. energy: -0.797
local terms energy: -57.357637
where:
bonds (distance) C4'-P energy: -10.237
bonds (distance) P-C4' energy: -17.541
flat angles C4'-P-C4' energy: -10.084
flat angles P-C4'-P energy: -9.182
tors. eta vs tors. theta energy: -10.313
Dist. restrs. and SS energy: 4.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -182.511934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.511934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.891983 (E_RNA)
where:
Base-Base interactions energy: -124.833
where: short stacking energy: -41.624
Base-Backbone interact. energy: -0.780
local terms energy: -58.299011
where:
bonds (distance) C4'-P energy: -10.687
bonds (distance) P-C4' energy: -14.342
flat angles C4'-P-C4' energy: -12.658
flat angles P-C4'-P energy: -9.983
tors. eta vs tors. theta energy: -10.630
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -146.140492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.140492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.198405 (E_RNA)
where:
Base-Base interactions energy: -95.246
where: short stacking energy: -31.864
Base-Backbone interact. energy: -0.623
local terms energy: -52.576277
where:
bonds (distance) C4'-P energy: -18.342
bonds (distance) P-C4' energy: -14.370
flat angles C4'-P-C4' energy: -13.811
flat angles P-C4'-P energy: -2.052
tors. eta vs tors. theta energy: -4.001
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -242.773756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.773756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.161428 (E_RNA)
where:
Base-Base interactions energy: -160.324
where: short stacking energy: -74.615
Base-Backbone interact. energy: -0.197
local terms energy: -83.343471
where:
bonds (distance) C4'-P energy: -14.563
bonds (distance) P-C4' energy: -16.741
flat angles C4'-P-C4' energy: -17.439
flat angles P-C4'-P energy: -14.285
tors. eta vs tors. theta energy: -20.315
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -221.163205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.163205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.471613 (E_RNA)
where:
Base-Base interactions energy: -145.607
where: short stacking energy: -60.545
Base-Backbone interact. energy: -0.558
local terms energy: -75.306319
where:
bonds (distance) C4'-P energy: -13.938
bonds (distance) P-C4' energy: -16.995
flat angles C4'-P-C4' energy: -17.154
flat angles P-C4'-P energy: -14.076
tors. eta vs tors. theta energy: -13.144
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: 6
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -219.744868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.744868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.915689 (E_RNA)
where:
Base-Base interactions energy: -139.553
where: short stacking energy: -61.438
Base-Backbone interact. energy: -0.593
local terms energy: -80.810967
where:
bonds (distance) C4'-P energy: -18.066
bonds (distance) P-C4' energy: -16.977
flat angles C4'-P-C4' energy: -16.387
flat angles P-C4'-P energy: -12.733
tors. eta vs tors. theta energy: -16.649
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -209.173071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.173071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.521700 (E_RNA)
where:
Base-Base interactions energy: -140.154
where: short stacking energy: -57.943
Base-Backbone interact. energy: -0.691
local terms energy: -68.676340
where:
bonds (distance) C4'-P energy: -15.237
bonds (distance) P-C4' energy: -16.014
flat angles C4'-P-C4' energy: -13.864
flat angles P-C4'-P energy: -7.832
tors. eta vs tors. theta energy: -15.728
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: 4
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -196.726706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.726706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.056863 (E_RNA)
where:
Base-Base interactions energy: -134.602
where: short stacking energy: -56.235
Base-Backbone interact. energy: -0.041
local terms energy: -64.104917
where:
bonds (distance) C4'-P energy: -11.697
bonds (distance) P-C4' energy: -14.871
flat angles C4'-P-C4' energy: -11.580
flat angles P-C4'-P energy: -12.012
tors. eta vs tors. theta energy: -13.946
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -168.743326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.743326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.550472 (E_RNA)
where:
Base-Base interactions energy: -111.597
where: short stacking energy: -42.617
Base-Backbone interact. energy: -0.601
local terms energy: -61.240008
where:
bonds (distance) C4'-P energy: -15.432
bonds (distance) P-C4' energy: -18.360
flat angles C4'-P-C4' energy: -10.828
flat angles P-C4'-P energy: -7.869
tors. eta vs tors. theta energy: -8.750
Dist. restrs. and SS energy: 3.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -176.389808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.389808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.571471 (E_RNA)
where:
Base-Base interactions energy: -120.332
where: short stacking energy: -46.970
Base-Backbone interact. energy: -0.155
local terms energy: -59.179570
where:
bonds (distance) C4'-P energy: -8.593
bonds (distance) P-C4' energy: -13.900
flat angles C4'-P-C4' energy: -16.708
flat angles P-C4'-P energy: -6.269
tors. eta vs tors. theta energy: -13.709
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -124.027892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.027892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.201769 (E_RNA)
where:
Base-Base interactions energy: -93.214
where: short stacking energy: -35.051
Base-Backbone interact. energy: -0.320
local terms energy: -37.667060
where:
bonds (distance) C4'-P energy: -10.169
bonds (distance) P-C4' energy: -16.096
flat angles C4'-P-C4' energy: -6.281
flat angles P-C4'-P energy: 0.863
tors. eta vs tors. theta energy: -5.984
Dist. restrs. and SS energy: 7.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -232.443313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.443313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.807709 (E_RNA)
where:
Base-Base interactions energy: -158.992
where: short stacking energy: -69.820
Base-Backbone interact. energy: -0.049
local terms energy: -73.767286
where:
bonds (distance) C4'-P energy: -14.374
bonds (distance) P-C4' energy: -18.470
flat angles C4'-P-C4' energy: -15.204
flat angles P-C4'-P energy: -7.825
tors. eta vs tors. theta energy: -17.895
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: 2, replica: 2
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -222.820270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.820270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.834814 (E_RNA)
where:
Base-Base interactions energy: -140.957
where: short stacking energy: -58.684
Base-Backbone interact. energy: -0.629
local terms energy: -81.733740
where:
bonds (distance) C4'-P energy: -17.151
bonds (distance) P-C4' energy: -20.175
flat angles C4'-P-C4' energy: -17.746
flat angles P-C4'-P energy: -12.265
tors. eta vs tors. theta energy: -14.397
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -227.111938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.111938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.738465 (E_RNA)
where:
Base-Base interactions energy: -145.269
where: short stacking energy: -67.832
Base-Backbone interact. energy: -0.479
local terms energy: -81.990553
where:
bonds (distance) C4'-P energy: -15.590
bonds (distance) P-C4' energy: -16.182
flat angles C4'-P-C4' energy: -17.944
flat angles P-C4'-P energy: -15.309
tors. eta vs tors. theta energy: -16.966
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: 215
Temperature: 1.092857
Total energy: -205.918239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.918239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.083466 (E_RNA)
where:
Base-Base interactions energy: -129.064
where: short stacking energy: -46.756
Base-Backbone interact. energy: -0.983
local terms energy: -76.036033
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -19.442
flat angles C4'-P-C4' energy: -15.486
flat angles P-C4'-P energy: -11.505
tors. eta vs tors. theta energy: -11.700
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -202.821430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.821430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.283767 (E_RNA)
where:
Base-Base interactions energy: -128.509
where: short stacking energy: -49.577
Base-Backbone interact. energy: -0.098
local terms energy: -74.677628
where:
bonds (distance) C4'-P energy: -14.595
bonds (distance) P-C4' energy: -17.457
flat angles C4'-P-C4' energy: -16.672
flat angles P-C4'-P energy: -10.726
tors. eta vs tors. theta energy: -15.228
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -186.986457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.986457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.018796 (E_RNA)
where:
Base-Base interactions energy: -121.589
where: short stacking energy: -42.135
Base-Backbone interact. energy: -0.560
local terms energy: -66.386431
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -17.122
flat angles C4'-P-C4' energy: -11.305
flat angles P-C4'-P energy: -11.438
tors. eta vs tors. theta energy: -12.718
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -160.258438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.258438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.870832 (E_RNA)
where:
Base-Base interactions energy: -103.622
where: short stacking energy: -33.500
Base-Backbone interact. energy: -0.559
local terms energy: -57.171250
where:
bonds (distance) C4'-P energy: -9.737
bonds (distance) P-C4' energy: -16.578
flat angles C4'-P-C4' energy: -9.201
flat angles P-C4'-P energy: -11.463
tors. eta vs tors. theta energy: -10.191
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -121.356450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.356450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.135734 (E_RNA)
where:
Base-Base interactions energy: -71.554
where: short stacking energy: -25.296
Base-Backbone interact. energy: 0.766
local terms energy: -61.346874
where:
bonds (distance) C4'-P energy: -11.976
bonds (distance) P-C4' energy: -19.063
flat angles C4'-P-C4' energy: -15.662
flat angles P-C4'-P energy: -9.039
tors. eta vs tors. theta energy: -5.607
Dist. restrs. and SS energy: 10.779 (S_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: 216
Temperature: 0.900000
Total energy: -244.261328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.261328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.318786 (E_RNA)
where:
Base-Base interactions energy: -155.982
where: short stacking energy: -68.530
Base-Backbone interact. energy: -0.016
local terms energy: -88.321350
where:
bonds (distance) C4'-P energy: -17.124
bonds (distance) P-C4' energy: -18.414
flat angles C4'-P-C4' energy: -18.433
flat angles P-C4'-P energy: -14.455
tors. eta vs tors. theta energy: -19.895
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -220.372894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.372894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.553637 (E_RNA)
where:
Base-Base interactions energy: -142.457
where: short stacking energy: -58.296
Base-Backbone interact. energy: -0.527
local terms energy: -77.569671
where:
bonds (distance) C4'-P energy: -12.426
bonds (distance) P-C4' energy: -20.408
flat angles C4'-P-C4' energy: -18.797
flat angles P-C4'-P energy: -11.952
tors. eta vs tors. theta energy: -13.987
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -216.618122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.618122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.704022 (E_RNA)
where:
Base-Base interactions energy: -138.049
where: short stacking energy: -59.536
Base-Backbone interact. energy: -0.873
local terms energy: -77.781491
where:
bonds (distance) C4'-P energy: -15.524
bonds (distance) P-C4' energy: -19.387
flat angles C4'-P-C4' energy: -16.215
flat angles P-C4'-P energy: -8.655
tors. eta vs tors. theta energy: -18.001
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: 8
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -208.065532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.065532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.316584 (E_RNA)
where:
Base-Base interactions energy: -136.258
where: short stacking energy: -60.708
Base-Backbone interact. energy: -1.070
local terms energy: -70.988434
where:
bonds (distance) C4'-P energy: -12.525
bonds (distance) P-C4' energy: -12.285
flat angles C4'-P-C4' energy: -18.814
flat angles P-C4'-P energy: -11.979
tors. eta vs tors. theta energy: -15.385
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: 5, replica: 5
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -180.841535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.841535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.139527 (E_RNA)
where:
Base-Base interactions energy: -119.787
where: short stacking energy: -50.969
Base-Backbone interact. energy: -0.535
local terms energy: -65.021268
where:
bonds (distance) C4'-P energy: -15.434
bonds (distance) P-C4' energy: -11.122
flat angles C4'-P-C4' energy: -16.627
flat angles P-C4'-P energy: -11.108
tors. eta vs tors. theta energy: -10.729
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.204 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -189.944679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.944679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.724323 (E_RNA)
where:
Base-Base interactions energy: -130.296
where: short stacking energy: -49.123
Base-Backbone interact. energy: 1.407
local terms energy: -65.612033
where:
bonds (distance) C4'-P energy: -14.298
bonds (distance) P-C4' energy: -15.582
flat angles C4'-P-C4' energy: -12.455
flat angles P-C4'-P energy: -11.375
tors. eta vs tors. theta energy: -11.903
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -168.782325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.782325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.987776 (E_RNA)
where:
Base-Base interactions energy: -112.772
where: short stacking energy: -36.862
Base-Backbone interact. energy: -0.380
local terms energy: -55.836320
where:
bonds (distance) C4'-P energy: -14.309
bonds (distance) P-C4' energy: -12.946
flat angles C4'-P-C4' energy: -13.811
flat angles P-C4'-P energy: -6.337
tors. eta vs tors. theta energy: -8.433
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: 8, replica: 1
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -142.966950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.966950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.627587 (E_RNA)
where:
Base-Base interactions energy: -90.827
where: short stacking energy: -34.507
Base-Backbone interact. energy: -0.699
local terms energy: -54.617545
where:
bonds (distance) C4'-P energy: -16.898
bonds (distance) P-C4' energy: -8.669
flat angles C4'-P-C4' energy: -13.109
flat angles P-C4'-P energy: -8.348
tors. eta vs tors. theta energy: -7.595
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -243.272393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.272393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.827563 (E_RNA)
where:
Base-Base interactions energy: -162.731
where: short stacking energy: -76.050
Base-Backbone interact. energy: -0.018
local terms energy: -81.260960
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -16.265
flat angles C4'-P-C4' energy: -15.031
flat angles P-C4'-P energy: -9.887
tors. eta vs tors. theta energy: -23.516
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -226.405335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.405335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.533495 (E_RNA)
where:
Base-Base interactions energy: -150.261
where: short stacking energy: -69.596
Base-Backbone interact. energy: -0.288
local terms energy: -75.984181
where:
bonds (distance) C4'-P energy: -15.746
bonds (distance) P-C4' energy: -17.107
flat angles C4'-P-C4' energy: -15.935
flat angles P-C4'-P energy: -9.729
tors. eta vs tors. theta energy: -17.466
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: 3, replica: 2
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -219.578592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.578592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.656942 (E_RNA)
where:
Base-Base interactions energy: -144.052
where: short stacking energy: -56.997
Base-Backbone interact. energy: -0.587
local terms energy: -75.018537
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -14.052
flat angles C4'-P-C4' energy: -17.068
flat angles P-C4'-P energy: -12.416
tors. eta vs tors. theta energy: -15.550
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: 4, replica: 5
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -169.091324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.091324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.006716 (E_RNA)
where:
Base-Base interactions energy: -104.673
where: short stacking energy: -40.211
Base-Backbone interact. energy: 2.098
local terms energy: -72.006535
where:
bonds (distance) C4'-P energy: -16.959
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -17.386
flat angles P-C4'-P energy: -10.401
tors. eta vs tors. theta energy: -8.679
Dist. restrs. and SS energy: 2.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.575 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -199.238642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.238642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.477487 (E_RNA)
where:
Base-Base interactions energy: -138.190
where: short stacking energy: -56.328
Base-Backbone interact. energy: -0.908
local terms energy: -60.379420
where:
bonds (distance) C4'-P energy: -13.427
bonds (distance) P-C4' energy: -10.355
flat angles C4'-P-C4' energy: -15.968
flat angles P-C4'-P energy: -8.002
tors. eta vs tors. theta energy: -12.627
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: 3
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -174.340300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.340300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.880770 (E_RNA)
where:
Base-Base interactions energy: -106.185
where: short stacking energy: -46.078
Base-Backbone interact. energy: -0.731
local terms energy: -68.509830
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -16.785
flat angles C4'-P-C4' energy: -19.178
flat angles P-C4'-P energy: -5.374
tors. eta vs tors. theta energy: -10.946
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -184.905868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.905868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.074216 (E_RNA)
where:
Base-Base interactions energy: -123.030
where: short stacking energy: -46.507
Base-Backbone interact. energy: -0.203
local terms energy: -63.673659
where:
bonds (distance) C4'-P energy: -9.102
bonds (distance) P-C4' energy: -15.379
flat angles C4'-P-C4' energy: -13.394
flat angles P-C4'-P energy: -13.361
tors. eta vs tors. theta energy: -12.438
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -146.477383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.477383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.475238 (E_RNA)
where:
Base-Base interactions energy: -99.162
where: short stacking energy: -34.580
Base-Backbone interact. energy: -0.768
local terms energy: -48.773530
where:
bonds (distance) C4'-P energy: -6.892
bonds (distance) P-C4' energy: -17.117
flat angles C4'-P-C4' energy: -7.297
flat angles P-C4'-P energy: -9.925
tors. eta vs tors. theta energy: -7.542
Dist. restrs. and SS energy: 0.998 (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: 6
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -232.596170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.596170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.656973 (E_RNA)
where:
Base-Base interactions energy: -152.658
where: short stacking energy: -72.625
Base-Backbone interact. energy: -0.951
local terms energy: -79.485232
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -15.348
flat angles C4'-P-C4' energy: -20.707
flat angles P-C4'-P energy: -9.344
tors. eta vs tors. theta energy: -18.650
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -245.744136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.744136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.026964 (E_RNA)
where:
Base-Base interactions energy: -159.251
where: short stacking energy: -73.285
Base-Backbone interact. energy: -0.019
local terms energy: -86.757630
where:
bonds (distance) C4'-P energy: -16.251
bonds (distance) P-C4' energy: -16.990
flat angles C4'-P-C4' energy: -17.384
flat angles P-C4'-P energy: -15.216
tors. eta vs tors. theta energy: -20.917
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: 2
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -213.720398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.720398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.955674 (E_RNA)
where:
Base-Base interactions energy: -135.164
where: short stacking energy: -53.948
Base-Backbone interact. energy: -1.036
local terms energy: -77.756224
where:
bonds (distance) C4'-P energy: -17.985
bonds (distance) P-C4' energy: -16.088
flat angles C4'-P-C4' energy: -17.749
flat angles P-C4'-P energy: -9.883
tors. eta vs tors. theta energy: -16.051
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -173.929074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.929074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.127893 (E_RNA)
where:
Base-Base interactions energy: -114.069
where: short stacking energy: -46.369
Base-Backbone interact. energy: -0.535
local terms energy: -65.218046
where:
bonds (distance) C4'-P energy: -17.353
bonds (distance) P-C4' energy: -15.889
flat angles C4'-P-C4' energy: -14.483
flat angles P-C4'-P energy: -8.500
tors. eta vs tors. theta energy: -8.993
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.694 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -187.641187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.641187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.367098 (E_RNA)
where:
Base-Base interactions energy: -122.636
where: short stacking energy: -43.944
Base-Backbone interact. energy: -0.466
local terms energy: -65.265597
where:
bonds (distance) C4'-P energy: -12.787
bonds (distance) P-C4' energy: -21.550
flat angles C4'-P-C4' energy: -15.420
flat angles P-C4'-P energy: -8.773
tors. eta vs tors. theta energy: -6.735
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: 6, replica: 8
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -180.502876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.502876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.596317 (E_RNA)
where:
Base-Base interactions energy: -120.045
where: short stacking energy: -46.936
Base-Backbone interact. energy: -0.778
local terms energy: -60.772962
where:
bonds (distance) C4'-P energy: -11.548
bonds (distance) P-C4' energy: -11.577
flat angles C4'-P-C4' energy: -15.248
flat angles P-C4'-P energy: -10.342
tors. eta vs tors. theta energy: -12.059
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -127.016731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.016731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.479080 (E_RNA)
where:
Base-Base interactions energy: -83.250
where: short stacking energy: -28.926
Base-Backbone interact. energy: -2.040
local terms energy: -45.188773
where:
bonds (distance) C4'-P energy: -14.147
bonds (distance) P-C4' energy: -8.508
flat angles C4'-P-C4' energy: -8.242
flat angles P-C4'-P energy: -9.943
tors. eta vs tors. theta energy: -4.349
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: 4
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -175.000182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.000182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.069671 (E_RNA)
where:
Base-Base interactions energy: -110.286
where: short stacking energy: -44.225
Base-Backbone interact. energy: -0.197
local terms energy: -65.817218
where:
bonds (distance) C4'-P energy: -12.505
bonds (distance) P-C4' energy: -14.433
flat angles C4'-P-C4' energy: -16.674
flat angles P-C4'-P energy: -10.461
tors. eta vs tors. theta energy: -11.743
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -231.328648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.328648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.715713 (E_RNA)
where:
Base-Base interactions energy: -152.362
where: short stacking energy: -70.274
Base-Backbone interact. energy: -0.225
local terms energy: -79.129314
where:
bonds (distance) C4'-P energy: -14.796
bonds (distance) P-C4' energy: -20.212
flat angles C4'-P-C4' energy: -11.551
flat angles P-C4'-P energy: -13.843
tors. eta vs tors. theta energy: -18.728
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: 219
Temperature: 0.964286
Total energy: -234.923299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.923299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.978967 (E_RNA)
where:
Base-Base interactions energy: -158.153
where: short stacking energy: -69.788
Base-Backbone interact. energy: -0.057
local terms energy: -77.347212
where:
bonds (distance) C4'-P energy: -13.790
bonds (distance) P-C4' energy: -13.559
flat angles C4'-P-C4' energy: -17.665
flat angles P-C4'-P energy: -9.640
tors. eta vs tors. theta energy: -22.692
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -215.728759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.728759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.855318 (E_RNA)
where:
Base-Base interactions energy: -140.878
where: short stacking energy: -53.318
Base-Backbone interact. energy: -1.236
local terms energy: -73.741039
where:
bonds (distance) C4'-P energy: -15.084
bonds (distance) P-C4' energy: -15.784
flat angles C4'-P-C4' energy: -19.134
flat angles P-C4'-P energy: -8.961
tors. eta vs tors. theta energy: -14.779
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -194.702471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.702471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.142141 (E_RNA)
where:
Base-Base interactions energy: -130.685
where: short stacking energy: -53.854
Base-Backbone interact. energy: 0.713
local terms energy: -65.170269
where:
bonds (distance) C4'-P energy: -15.259
bonds (distance) P-C4' energy: -16.287
flat angles C4'-P-C4' energy: -10.870
flat angles P-C4'-P energy: -11.727
tors. eta vs tors. theta energy: -11.028
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: 5, replica: 5
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -185.158590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.158590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.317714 (E_RNA)
where:
Base-Base interactions energy: -126.706
where: short stacking energy: -47.742
Base-Backbone interact. energy: 0.651
local terms energy: -64.368586
where:
bonds (distance) C4'-P energy: -15.371
bonds (distance) P-C4' energy: -16.881
flat angles C4'-P-C4' energy: -16.855
flat angles P-C4'-P energy: -5.016
tors. eta vs tors. theta energy: -10.246
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.105 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -197.135632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.135632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.145753 (E_RNA)
where:
Base-Base interactions energy: -132.483
where: short stacking energy: -44.895
Base-Backbone interact. energy: -0.421
local terms energy: -64.241954
where:
bonds (distance) C4'-P energy: -12.107
bonds (distance) P-C4' energy: -16.297
flat angles C4'-P-C4' energy: -12.318
flat angles P-C4'-P energy: -13.976
tors. eta vs tors. theta energy: -9.543
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: 7, replica: 1
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -136.361019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.361019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.639979 (E_RNA)
where:
Base-Base interactions energy: -87.634
where: short stacking energy: -25.977
Base-Backbone interact. energy: -0.742
local terms energy: -51.264239
where:
bonds (distance) C4'-P energy: -14.542
bonds (distance) P-C4' energy: -18.707
flat angles C4'-P-C4' energy: -6.316
flat angles P-C4'-P energy: -7.429
tors. eta vs tors. theta energy: -4.270
Dist. restrs. and SS energy: 3.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -176.580425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.580425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.305001 (E_RNA)
where:
Base-Base interactions energy: -117.142
where: short stacking energy: -51.773
Base-Backbone interact. energy: -0.078
local terms energy: -60.954949
where:
bonds (distance) C4'-P energy: -9.392
bonds (distance) P-C4' energy: -19.171
flat angles C4'-P-C4' energy: -10.063
flat angles P-C4'-P energy: -7.122
tors. eta vs tors. theta energy: -15.206
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -241.055672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.055672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.215337 (E_RNA)
where:
Base-Base interactions energy: -153.310
where: short stacking energy: -68.482
Base-Backbone interact. energy: -0.081
local terms energy: -87.823831
where:
bonds (distance) C4'-P energy: -17.721
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -19.339
flat angles P-C4'-P energy: -12.022
tors. eta vs tors. theta energy: -19.765
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: 6
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -226.727091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.727091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.039197 (E_RNA)
where:
Base-Base interactions energy: -147.893
where: short stacking energy: -67.600
Base-Backbone interact. energy: -0.446
local terms energy: -78.700782
where:
bonds (distance) C4'-P energy: -12.397
bonds (distance) P-C4' energy: -16.985
flat angles C4'-P-C4' energy: -18.250
flat angles P-C4'-P energy: -11.526
tors. eta vs tors. theta energy: -19.544
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: 3
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -210.283673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.283673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.238025 (E_RNA)
where:
Base-Base interactions energy: -138.147
where: short stacking energy: -57.867
Base-Backbone interact. energy: -0.795
local terms energy: -72.296301
where:
bonds (distance) C4'-P energy: -15.151
bonds (distance) P-C4' energy: -14.777
flat angles C4'-P-C4' energy: -16.226
flat angles P-C4'-P energy: -11.934
tors. eta vs tors. theta energy: -14.207
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: 4, replica: 2
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -202.348784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.348784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.510403 (E_RNA)
where:
Base-Base interactions energy: -125.434
where: short stacking energy: -48.464
Base-Backbone interact. energy: -0.510
local terms energy: -76.828304
where:
bonds (distance) C4'-P energy: -17.472
bonds (distance) P-C4' energy: -20.247
flat angles C4'-P-C4' energy: -14.670
flat angles P-C4'-P energy: -12.988
tors. eta vs tors. theta energy: -11.452
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -203.737349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.737349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.182524 (E_RNA)
where:
Base-Base interactions energy: -135.215
where: short stacking energy: -53.984
Base-Backbone interact. energy: -0.483
local terms energy: -68.485172
where:
bonds (distance) C4'-P energy: -15.200
bonds (distance) P-C4' energy: -17.300
flat angles C4'-P-C4' energy: -15.857
flat angles P-C4'-P energy: -8.570
tors. eta vs tors. theta energy: -11.559
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -167.151732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.151732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.233925 (E_RNA)
where:
Base-Base interactions energy: -117.181
where: short stacking energy: -48.235
Base-Backbone interact. energy: -0.417
local terms energy: -51.224976
where:
bonds (distance) C4'-P energy: -9.251
bonds (distance) P-C4' energy: -10.764
flat angles C4'-P-C4' energy: -12.744
flat angles P-C4'-P energy: -8.835
tors. eta vs tors. theta energy: -9.631
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -196.162976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.162976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.316897 (E_RNA)
where:
Base-Base interactions energy: -137.338
where: short stacking energy: -56.342
Base-Backbone interact. energy: -0.055
local terms energy: -62.686561
where:
bonds (distance) C4'-P energy: -11.328
bonds (distance) P-C4' energy: -13.748
flat angles C4'-P-C4' energy: -16.939
flat angles P-C4'-P energy: -5.378
tors. eta vs tors. theta energy: -15.294
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.763 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -155.612936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.612936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.547593 (E_RNA)
where:
Base-Base interactions energy: -101.941
where: short stacking energy: -36.802
Base-Backbone interact. energy: -0.997
local terms energy: -56.612054
where:
bonds (distance) C4'-P energy: -10.987
bonds (distance) P-C4' energy: -16.921
flat angles C4'-P-C4' energy: -16.086
flat angles P-C4'-P energy: -3.224
tors. eta vs tors. theta energy: -9.395
Dist. restrs. and SS energy: 3.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -252.937024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.937024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.028516 (E_RNA)
where:
Base-Base interactions energy: -163.947
where: short stacking energy: -75.529
Base-Backbone interact. energy: -0.192
local terms energy: -88.889827
where:
bonds (distance) C4'-P energy: -15.477
bonds (distance) P-C4' energy: -19.496
flat angles C4'-P-C4' energy: -16.816
flat angles P-C4'-P energy: -13.728
tors. eta vs tors. theta energy: -23.373
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: 6
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -226.198465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.198465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.363889 (E_RNA)
where:
Base-Base interactions energy: -146.049
where: short stacking energy: -63.719
Base-Backbone interact. energy: -0.754
local terms energy: -79.561113
where:
bonds (distance) C4'-P energy: -12.003
bonds (distance) P-C4' energy: -19.201
flat angles C4'-P-C4' energy: -15.742
flat angles P-C4'-P energy: -12.141
tors. eta vs tors. theta energy: -20.475
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -208.695969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.695969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.767062 (E_RNA)
where:
Base-Base interactions energy: -132.403
where: short stacking energy: -48.834
Base-Backbone interact. energy: -0.554
local terms energy: -75.810356
where:
bonds (distance) C4'-P energy: -18.843
bonds (distance) P-C4' energy: -17.628
flat angles C4'-P-C4' energy: -15.142
flat angles P-C4'-P energy: -11.143
tors. eta vs tors. theta energy: -13.054
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -200.383304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.383304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.525470 (E_RNA)
where:
Base-Base interactions energy: -133.706
where: short stacking energy: -46.894
Base-Backbone interact. energy: -0.337
local terms energy: -66.482630
where:
bonds (distance) C4'-P energy: -10.344
bonds (distance) P-C4' energy: -18.396
flat angles C4'-P-C4' energy: -11.700
flat angles P-C4'-P energy: -11.570
tors. eta vs tors. theta energy: -14.472
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: 5, replica: 2
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -218.342414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.342414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.456093 (E_RNA)
where:
Base-Base interactions energy: -148.512
where: short stacking energy: -62.811
Base-Backbone interact. energy: -0.752
local terms energy: -69.640509
where:
bonds (distance) C4'-P energy: -11.380
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -14.142
flat angles P-C4'-P energy: -9.604
tors. eta vs tors. theta energy: -15.573
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -201.162023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.162023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.712271 (E_RNA)
where:
Base-Base interactions energy: -134.662
where: short stacking energy: -56.999
Base-Backbone interact. energy: -0.018
local terms energy: -68.503011
where:
bonds (distance) C4'-P energy: -15.456
bonds (distance) P-C4' energy: -15.219
flat angles C4'-P-C4' energy: -13.791
flat angles P-C4'-P energy: -9.972
tors. eta vs tors. theta energy: -14.066
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -162.565692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.565692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.297111 (E_RNA)
where:
Base-Base interactions energy: -117.152
where: short stacking energy: -40.522
Base-Backbone interact. energy: -0.307
local terms energy: -50.372582
where:
bonds (distance) C4'-P energy: -12.752
bonds (distance) P-C4' energy: -10.973
flat angles C4'-P-C4' energy: -15.046
flat angles P-C4'-P energy: -4.986
tors. eta vs tors. theta energy: -6.616
Dist. restrs. and SS energy: 2.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.534 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -153.403738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.403738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.502229 (E_RNA)
where:
Base-Base interactions energy: -92.488
where: short stacking energy: -23.055
Base-Backbone interact. energy: -0.478
local terms energy: -63.535615
where:
bonds (distance) C4'-P energy: -17.883
bonds (distance) P-C4' energy: -12.885
flat angles C4'-P-C4' energy: -14.639
flat angles P-C4'-P energy: -8.975
tors. eta vs tors. theta energy: -9.154
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: 1, replica: 7
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -248.869913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.869913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.386432 (E_RNA)
where:
Base-Base interactions energy: -164.198
where: short stacking energy: -76.034
Base-Backbone interact. energy: -0.087
local terms energy: -86.024182
where:
bonds (distance) C4'-P energy: -17.416
bonds (distance) P-C4' energy: -16.811
flat angles C4'-P-C4' energy: -18.067
flat angles P-C4'-P energy: -9.248
tors. eta vs tors. theta energy: -24.482
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -229.520343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.520343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.671547 (E_RNA)
where:
Base-Base interactions energy: -152.529
where: short stacking energy: -65.233
Base-Backbone interact. energy: 1.551
local terms energy: -78.693875
where:
bonds (distance) C4'-P energy: -15.954
bonds (distance) P-C4' energy: -18.072
flat angles C4'-P-C4' energy: -15.231
flat angles P-C4'-P energy: -10.989
tors. eta vs tors. theta energy: -18.448
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -216.371610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.371610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.929663 (E_RNA)
where:
Base-Base interactions energy: -140.179
where: short stacking energy: -57.930
Base-Backbone interact. energy: -0.196
local terms energy: -76.554585
where:
bonds (distance) C4'-P energy: -13.267
bonds (distance) P-C4' energy: -17.867
flat angles C4'-P-C4' energy: -17.511
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: -17.675
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: 4, replica: 3
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -206.914320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.914320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.219351 (E_RNA)
where:
Base-Base interactions energy: -137.372
where: short stacking energy: -61.241
Base-Backbone interact. energy: -0.429
local terms energy: -69.417555
where:
bonds (distance) C4'-P energy: -15.956
bonds (distance) P-C4' energy: -12.579
flat angles C4'-P-C4' energy: -16.230
flat angles P-C4'-P energy: -11.799
tors. eta vs tors. theta energy: -12.853
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -198.987037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.987037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.662372 (E_RNA)
where:
Base-Base interactions energy: -127.119
where: short stacking energy: -51.060
Base-Backbone interact. energy: -0.188
local terms energy: -73.721746
where:
bonds (distance) C4'-P energy: -15.806
bonds (distance) P-C4' energy: -14.658
flat angles C4'-P-C4' energy: -19.017
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: -14.007
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -206.663770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.663770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.871780 (E_RNA)
where:
Base-Base interactions energy: -136.875
where: short stacking energy: -55.287
Base-Backbone interact. energy: -0.801
local terms energy: -69.195007
where:
bonds (distance) C4'-P energy: -11.768
bonds (distance) P-C4' energy: -16.852
flat angles C4'-P-C4' energy: -19.945
flat angles P-C4'-P energy: -5.924
tors. eta vs tors. theta energy: -14.705
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: 7, replica: 5
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -153.793518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.793518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.340225 (E_RNA)
where:
Base-Base interactions energy: -104.025
where: short stacking energy: -45.412
Base-Backbone interact. energy: -0.376
local terms energy: -51.445489
where:
bonds (distance) C4'-P energy: -14.098
bonds (distance) P-C4' energy: -7.589
flat angles C4'-P-C4' energy: -17.237
flat angles P-C4'-P energy: -4.871
tors. eta vs tors. theta energy: -7.650
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -159.270729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.270729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.354013 (E_RNA)
where:
Base-Base interactions energy: -101.363
where: short stacking energy: -39.490
Base-Backbone interact. energy: -0.562
local terms energy: -63.428979
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -18.061
flat angles C4'-P-C4' energy: -19.312
flat angles P-C4'-P energy: -6.386
tors. eta vs tors. theta energy: -12.476
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -245.164505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.164505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.470206 (E_RNA)
where:
Base-Base interactions energy: -161.653
where: short stacking energy: -75.558
Base-Backbone interact. energy: -0.201
local terms energy: -83.740662
where:
bonds (distance) C4'-P energy: -12.723
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -19.231
flat angles P-C4'-P energy: -8.617
tors. eta vs tors. theta energy: -24.367
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -217.386512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.386512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.386512 (E_RNA)
where:
Base-Base interactions energy: -138.197
where: short stacking energy: -54.846
Base-Backbone interact. energy: -0.322
local terms energy: -78.867058
where:
bonds (distance) C4'-P energy: -16.910
bonds (distance) P-C4' energy: -19.480
flat angles C4'-P-C4' energy: -15.751
flat angles P-C4'-P energy: -10.623
tors. eta vs tors. theta energy: -16.103
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: 6
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -229.348945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.348945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.671854 (E_RNA)
where:
Base-Base interactions energy: -150.214
where: short stacking energy: -63.977
Base-Backbone interact. energy: -0.413
local terms energy: -79.044950
where:
bonds (distance) C4'-P energy: -18.205
bonds (distance) P-C4' energy: -17.357
flat angles C4'-P-C4' energy: -14.644
flat angles P-C4'-P energy: -13.496
tors. eta vs tors. theta energy: -15.342
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -199.442398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.442398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.735899 (E_RNA)
where:
Base-Base interactions energy: -136.768
where: short stacking energy: -53.823
Base-Backbone interact. energy: -0.585
local terms energy: -62.566729
where:
bonds (distance) C4'-P energy: -10.713
bonds (distance) P-C4' energy: -13.401
flat angles C4'-P-C4' energy: -15.897
flat angles P-C4'-P energy: -10.423
tors. eta vs tors. theta energy: -12.133
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -191.685262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.685262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.437511 (E_RNA)
where:
Base-Base interactions energy: -129.574
where: short stacking energy: -55.237
Base-Backbone interact. energy: -0.039
local terms energy: -63.110088
where:
bonds (distance) C4'-P energy: -9.049
bonds (distance) P-C4' energy: -12.874
flat angles C4'-P-C4' energy: -16.858
flat angles P-C4'-P energy: -6.801
tors. eta vs tors. theta energy: -17.530
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -210.450331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.450331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.843696 (E_RNA)
where:
Base-Base interactions energy: -139.579
where: short stacking energy: -57.221
Base-Backbone interact. energy: -0.274
local terms energy: -70.990231
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -13.999
flat angles C4'-P-C4' energy: -9.939
flat angles P-C4'-P energy: -13.734
tors. eta vs tors. theta energy: -16.007
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -124.774593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.774593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.983846 (E_RNA)
where:
Base-Base interactions energy: -87.463
where: short stacking energy: -34.898
Base-Backbone interact. energy: 0.809
local terms energy: -45.769223
where:
bonds (distance) C4'-P energy: -15.650
bonds (distance) P-C4' energy: -9.994
flat angles C4'-P-C4' energy: -2.393
flat angles P-C4'-P energy: -12.610
tors. eta vs tors. theta energy: -5.123
Dist. restrs. and SS energy: 7.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -137.150270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.150270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.639820 (E_RNA)
where:
Base-Base interactions energy: -93.031
where: short stacking energy: -42.184
Base-Backbone interact. energy: -0.926
local terms energy: -50.682903
where:
bonds (distance) C4'-P energy: -12.470
bonds (distance) P-C4' energy: -8.353
flat angles C4'-P-C4' energy: -17.342
flat angles P-C4'-P energy: -1.857
tors. eta vs tors. theta energy: -10.661
Dist. restrs. and SS energy: 7.490 (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: 7
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -236.107154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.107154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.496103 (E_RNA)
where:
Base-Base interactions energy: -159.357
where: short stacking energy: -75.608
Base-Backbone interact. energy: -0.128
local terms energy: -77.011061
where:
bonds (distance) C4'-P energy: -9.972
bonds (distance) P-C4' energy: -15.914
flat angles C4'-P-C4' energy: -19.605
flat angles P-C4'-P energy: -11.561
tors. eta vs tors. theta energy: -19.959
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -207.742268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.742268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.759278 (E_RNA)
where:
Base-Base interactions energy: -136.093
where: short stacking energy: -52.002
Base-Backbone interact. energy: -0.546
local terms energy: -71.120231
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -17.027
flat angles C4'-P-C4' energy: -13.089
flat angles P-C4'-P energy: -13.014
tors. eta vs tors. theta energy: -10.467
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -204.733924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.733924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.793581 (E_RNA)
where:
Base-Base interactions energy: -130.694
where: short stacking energy: -48.239
Base-Backbone interact. energy: -0.442
local terms energy: -73.658059
where:
bonds (distance) C4'-P energy: -17.183
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -15.290
flat angles P-C4'-P energy: -8.018
tors. eta vs tors. theta energy: -16.656
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -211.146261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.146261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.709893 (E_RNA)
where:
Base-Base interactions energy: -138.610
where: short stacking energy: -60.713
Base-Backbone interact. energy: -0.754
local terms energy: -72.346258
where:
bonds (distance) C4'-P energy: -10.410
bonds (distance) P-C4' energy: -15.875
flat angles C4'-P-C4' energy: -16.249
flat angles P-C4'-P energy: -12.939
tors. eta vs tors. theta energy: -16.873
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -199.914120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.914120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.467596 (E_RNA)
where:
Base-Base interactions energy: -131.223
where: short stacking energy: -50.143
Base-Backbone interact. energy: -0.074
local terms energy: -71.545923
where:
bonds (distance) C4'-P energy: -17.432
bonds (distance) P-C4' energy: -18.492
flat angles C4'-P-C4' energy: -13.758
flat angles P-C4'-P energy: -8.811
tors. eta vs tors. theta energy: -13.053
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -209.605925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.605925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.841351 (E_RNA)
where:
Base-Base interactions energy: -138.594
where: short stacking energy: -54.624
Base-Backbone interact. energy: -0.191
local terms energy: -71.245018
where:
bonds (distance) C4'-P energy: -15.639
bonds (distance) P-C4' energy: -15.386
flat angles C4'-P-C4' energy: -14.418
flat angles P-C4'-P energy: -11.985
tors. eta vs tors. theta energy: -13.817
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -135.970384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.970384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.191260 (E_RNA)
where:
Base-Base interactions energy: -93.516
where: short stacking energy: -41.930
Base-Backbone interact. energy: -0.630
local terms energy: -48.045361
where:
bonds (distance) C4'-P energy: -10.940
bonds (distance) P-C4' energy: -17.200
flat angles C4'-P-C4' energy: -13.323
flat angles P-C4'-P energy: -0.936
tors. eta vs tors. theta energy: -5.646
Dist. restrs. and SS energy: 6.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -120.128274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.128274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.765720 (E_RNA)
where:
Base-Base interactions energy: -75.049
where: short stacking energy: -29.837
Base-Backbone interact. energy: -1.095
local terms energy: -50.621187
where:
bonds (distance) C4'-P energy: -13.482
bonds (distance) P-C4' energy: -18.995
flat angles C4'-P-C4' energy: -7.386
flat angles P-C4'-P energy: -4.626
tors. eta vs tors. theta energy: -6.133
Dist. restrs. and SS energy: 6.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -233.778447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.778447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.139083 (E_RNA)
where:
Base-Base interactions energy: -152.394
where: short stacking energy: -65.565
Base-Backbone interact. energy: -0.423
local terms energy: -81.321667
where:
bonds (distance) C4'-P energy: -16.443
bonds (distance) P-C4' energy: -15.241
flat angles C4'-P-C4' energy: -19.969
flat angles P-C4'-P energy: -7.491
tors. eta vs tors. theta energy: -22.177
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -211.195015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.195015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.285728 (E_RNA)
where:
Base-Base interactions energy: -145.380
where: short stacking energy: -59.541
Base-Backbone interact. energy: -0.415
local terms energy: -65.489858
where:
bonds (distance) C4'-P energy: -15.151
bonds (distance) P-C4' energy: -13.280
flat angles C4'-P-C4' energy: -16.435
flat angles P-C4'-P energy: -8.058
tors. eta vs tors. theta energy: -12.565
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: 3, replica: 3
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -190.033389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.033389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.197914 (E_RNA)
where:
Base-Base interactions energy: -123.463
where: short stacking energy: -46.883
Base-Backbone interact. energy: -0.420
local terms energy: -67.314997
where:
bonds (distance) C4'-P energy: -14.389
bonds (distance) P-C4' energy: -13.728
flat angles C4'-P-C4' energy: -12.912
flat angles P-C4'-P energy: -12.472
tors. eta vs tors. theta energy: -13.813
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -197.268501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.268501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.835009 (E_RNA)
where:
Base-Base interactions energy: -128.731
where: short stacking energy: -51.224
Base-Backbone interact. energy: -1.474
local terms energy: -68.674482
where:
bonds (distance) C4'-P energy: -12.923
bonds (distance) P-C4' energy: -16.685
flat angles C4'-P-C4' energy: -13.707
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -14.294
Dist. restrs. and SS energy: 1.567 (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: 4
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -193.588613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.588613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.788344 (E_RNA)
where:
Base-Base interactions energy: -130.489
where: short stacking energy: -54.665
Base-Backbone interact. energy: -0.194
local terms energy: -63.105210
where:
bonds (distance) C4'-P energy: -11.635
bonds (distance) P-C4' energy: -16.595
flat angles C4'-P-C4' energy: -13.448
flat angles P-C4'-P energy: -7.760
tors. eta vs tors. theta energy: -13.667
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -198.179981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.179981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.257914 (E_RNA)
where:
Base-Base interactions energy: -138.290
where: short stacking energy: -56.681
Base-Backbone interact. energy: -0.762
local terms energy: -59.205470
where:
bonds (distance) C4'-P energy: -6.542
bonds (distance) P-C4' energy: -15.847
flat angles C4'-P-C4' energy: -13.615
flat angles P-C4'-P energy: -8.873
tors. eta vs tors. theta energy: -14.329
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: 1
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -109.485707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.485707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.612711 (E_RNA)
where:
Base-Base interactions energy: -71.081
where: short stacking energy: -27.002
Base-Backbone interact. energy: -0.321
local terms energy: -46.604513
where:
bonds (distance) C4'-P energy: -16.362
bonds (distance) P-C4' energy: -15.828
flat angles C4'-P-C4' energy: -5.025
flat angles P-C4'-P energy: -8.254
tors. eta vs tors. theta energy: -1.136
Dist. restrs. and SS energy: 8.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -125.905542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.905542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.136157 (E_RNA)
where:
Base-Base interactions energy: -78.888
where: short stacking energy: -29.423
Base-Backbone interact. energy: -0.193
local terms energy: -53.755821
where:
bonds (distance) C4'-P energy: -15.274
bonds (distance) P-C4' energy: -15.782
flat angles C4'-P-C4' energy: -9.756
flat angles P-C4'-P energy: -8.166
tors. eta vs tors. theta energy: -4.777
Dist. restrs. and SS energy: 6.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -219.869091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.869091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.901893 (E_RNA)
where:
Base-Base interactions energy: -147.695
where: short stacking energy: -63.820
Base-Backbone interact. energy: -0.367
local terms energy: -71.840198
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -14.175
flat angles C4'-P-C4' energy: -16.702
flat angles P-C4'-P energy: -11.051
tors. eta vs tors. theta energy: -11.847
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: 7
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -234.439874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.439874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.847279 (E_RNA)
where:
Base-Base interactions energy: -148.387
where: short stacking energy: -64.316
Base-Backbone interact. energy: -0.078
local terms energy: -86.382364
where:
bonds (distance) C4'-P energy: -15.570
bonds (distance) P-C4' energy: -16.847
flat angles C4'-P-C4' energy: -19.758
flat angles P-C4'-P energy: -14.778
tors. eta vs tors. theta energy: -19.430
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: 3, replica: 6
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -209.065374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.065374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.636115 (E_RNA)
where:
Base-Base interactions energy: -133.505
where: short stacking energy: -50.472
Base-Backbone interact. energy: 0.507
local terms energy: -76.638686
where:
bonds (distance) C4'-P energy: -13.407
bonds (distance) P-C4' energy: -15.424
flat angles C4'-P-C4' energy: -18.517
flat angles P-C4'-P energy: -11.975
tors. eta vs tors. theta energy: -17.315
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -196.986198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.986198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.742015 (E_RNA)
where:
Base-Base interactions energy: -130.629
where: short stacking energy: -50.186
Base-Backbone interact. energy: -0.929
local terms energy: -66.183358
where:
bonds (distance) C4'-P energy: -14.060
bonds (distance) P-C4' energy: -15.070
flat angles C4'-P-C4' energy: -13.247
flat angles P-C4'-P energy: -10.354
tors. eta vs tors. theta energy: -13.451
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: 5, replica: 2
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -190.467499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.467499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.768245 (E_RNA)
where:
Base-Base interactions energy: -126.388
where: short stacking energy: -50.026
Base-Backbone interact. energy: -0.266
local terms energy: -64.410620
where:
bonds (distance) C4'-P energy: -15.665
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -6.778
flat angles P-C4'-P energy: -11.655
tors. eta vs tors. theta energy: -13.230
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -182.199647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.199647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.623975 (E_RNA)
where:
Base-Base interactions energy: -125.052
where: short stacking energy: -43.693
Base-Backbone interact. energy: -0.183
local terms energy: -57.388718
where:
bonds (distance) C4'-P energy: -16.385
bonds (distance) P-C4' energy: -15.254
flat angles C4'-P-C4' energy: -11.543
flat angles P-C4'-P energy: -7.208
tors. eta vs tors. theta energy: -6.999
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: 7, replica: 5
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -120.642812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.642812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.035646 (E_RNA)
where:
Base-Base interactions energy: -74.843
where: short stacking energy: -27.850
Base-Backbone interact. energy: 0.414
local terms energy: -51.607184
where:
bonds (distance) C4'-P energy: -13.510
bonds (distance) P-C4' energy: -15.445
flat angles C4'-P-C4' energy: -7.246
flat angles P-C4'-P energy: -8.947
tors. eta vs tors. theta energy: -6.458
Dist. restrs. and SS energy: 5.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -122.610284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.610284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.212946 (E_RNA)
where:
Base-Base interactions energy: -72.171
where: short stacking energy: -27.679
Base-Backbone interact. energy: -0.275
local terms energy: -54.766398
where:
bonds (distance) C4'-P energy: -14.381
bonds (distance) P-C4' energy: -15.260
flat angles C4'-P-C4' energy: -9.074
flat angles P-C4'-P energy: -9.490
tors. eta vs tors. theta energy: -6.562
Dist. restrs. and SS energy: 4.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -209.146322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.146322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.451236 (E_RNA)
where:
Base-Base interactions energy: -140.614
where: short stacking energy: -57.502
Base-Backbone interact. energy: 0.210
local terms energy: -69.046730
where:
bonds (distance) C4'-P energy: -13.562
bonds (distance) P-C4' energy: -16.862
flat angles C4'-P-C4' energy: -14.776
flat angles P-C4'-P energy: -10.386
tors. eta vs tors. theta energy: -13.462
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: 6
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -217.725206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.725206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.549713 (E_RNA)
where:
Base-Base interactions energy: -143.435
where: short stacking energy: -68.293
Base-Backbone interact. energy: -1.113
local terms energy: -74.001899
where:
bonds (distance) C4'-P energy: -17.124
bonds (distance) P-C4' energy: -16.952
flat angles C4'-P-C4' energy: -17.206
flat angles P-C4'-P energy: -10.477
tors. eta vs tors. theta energy: -12.243
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -229.608887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.608887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.815234 (E_RNA)
where:
Base-Base interactions energy: -144.997
where: short stacking energy: -67.078
Base-Backbone interact. energy: -0.034
local terms energy: -85.162071
where:
bonds (distance) C4'-P energy: -11.906
bonds (distance) P-C4' energy: -16.230
flat angles C4'-P-C4' energy: -17.861
flat angles P-C4'-P energy: -16.848
tors. eta vs tors. theta energy: -22.317
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -201.311200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.311200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.708158 (E_RNA)
where:
Base-Base interactions energy: -133.063
where: short stacking energy: -52.815
Base-Backbone interact. energy: -0.697
local terms energy: -67.947888
where:
bonds (distance) C4'-P energy: -8.037
bonds (distance) P-C4' energy: -21.529
flat angles C4'-P-C4' energy: -14.259
flat angles P-C4'-P energy: -11.461
tors. eta vs tors. theta energy: -12.662
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -181.495829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.495829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.877061 (E_RNA)
where:
Base-Base interactions energy: -123.029
where: short stacking energy: -49.278
Base-Backbone interact. energy: -0.127
local terms energy: -59.721489
where:
bonds (distance) C4'-P energy: -13.916
bonds (distance) P-C4' energy: -14.197
flat angles C4'-P-C4' energy: -6.952
flat angles P-C4'-P energy: -11.510
tors. eta vs tors. theta energy: -13.147
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: 6, replica: 4
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -189.713027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.713027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.278295 (E_RNA)
where:
Base-Base interactions energy: -124.179
where: short stacking energy: -46.470
Base-Backbone interact. energy: -0.390
local terms energy: -66.488751
where:
bonds (distance) C4'-P energy: -11.797
bonds (distance) P-C4' energy: -14.619
flat angles C4'-P-C4' energy: -16.503
flat angles P-C4'-P energy: -8.415
tors. eta vs tors. theta energy: -15.156
Dist. restrs. and SS energy: 0.565 (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: 5
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -136.140867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.140867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.819922 (E_RNA)
where:
Base-Base interactions energy: -87.404
where: short stacking energy: -30.415
Base-Backbone interact. energy: -0.310
local terms energy: -55.208766
where:
bonds (distance) C4'-P energy: -9.832
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -11.670
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -4.836
Dist. restrs. and SS energy: 6.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -128.723708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.723708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.542404 (E_RNA)
where:
Base-Base interactions energy: -77.810
where: short stacking energy: -31.288
Base-Backbone interact. energy: -0.129
local terms energy: -57.602881
where:
bonds (distance) C4'-P energy: -12.365
bonds (distance) P-C4' energy: -19.988
flat angles C4'-P-C4' energy: -9.609
flat angles P-C4'-P energy: -5.955
tors. eta vs tors. theta energy: -9.686
Dist. restrs. and SS energy: 6.819 (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: 6
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -237.227233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.227233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.543069 (E_RNA)
where:
Base-Base interactions energy: -158.314
where: short stacking energy: -73.637
Base-Backbone interact. energy: -0.505
local terms energy: -78.724660
where:
bonds (distance) C4'-P energy: -18.877
bonds (distance) P-C4' energy: -17.626
flat angles C4'-P-C4' energy: -17.549
flat angles P-C4'-P energy: -9.498
tors. eta vs tors. theta energy: -15.175
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: 8
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -213.751315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.751315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.880857 (E_RNA)
where:
Base-Base interactions energy: -143.610
where: short stacking energy: -57.754
Base-Backbone interact. energy: -0.558
local terms energy: -69.712855
where:
bonds (distance) C4'-P energy: -15.541
bonds (distance) P-C4' energy: -15.996
flat angles C4'-P-C4' energy: -15.539
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: -12.397
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: 228
Temperature: 1.028571
Total energy: -238.319067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.319067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.629468 (E_RNA)
where:
Base-Base interactions energy: -154.942
where: short stacking energy: -69.612
Base-Backbone interact. energy: -0.001
local terms energy: -83.686893
where:
bonds (distance) C4'-P energy: -15.313
bonds (distance) P-C4' energy: -15.216
flat angles C4'-P-C4' energy: -18.243
flat angles P-C4'-P energy: -13.108
tors. eta vs tors. theta energy: -21.807
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: 3
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -206.579364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.579364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.493517 (E_RNA)
where:
Base-Base interactions energy: -135.886
where: short stacking energy: -56.763
Base-Backbone interact. energy: -0.151
local terms energy: -72.457232
where:
bonds (distance) C4'-P energy: -16.955
bonds (distance) P-C4' energy: -14.635
flat angles C4'-P-C4' energy: -15.478
flat angles P-C4'-P energy: -7.552
tors. eta vs tors. theta energy: -17.838
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -194.245546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.245546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.392757 (E_RNA)
where:
Base-Base interactions energy: -122.159
where: short stacking energy: -43.874
Base-Backbone interact. energy: -0.081
local terms energy: -72.152824
where:
bonds (distance) C4'-P energy: -12.765
bonds (distance) P-C4' energy: -18.857
flat angles C4'-P-C4' energy: -17.202
flat angles P-C4'-P energy: -11.522
tors. eta vs tors. theta energy: -11.806
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: 2
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -175.336982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.336982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.011941 (E_RNA)
where:
Base-Base interactions energy: -112.984
where: short stacking energy: -47.857
Base-Backbone interact. energy: -0.170
local terms energy: -64.214095
where:
bonds (distance) C4'-P energy: -16.062
bonds (distance) P-C4' energy: -16.364
flat angles C4'-P-C4' energy: -14.050
flat angles P-C4'-P energy: -6.662
tors. eta vs tors. theta energy: -11.076
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -147.213483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.213483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.188045 (E_RNA)
where:
Base-Base interactions energy: -99.229
where: short stacking energy: -33.298
Base-Backbone interact. energy: 0.968
local terms energy: -54.112868
where:
bonds (distance) C4'-P energy: -12.119
bonds (distance) P-C4' energy: -10.163
flat angles C4'-P-C4' energy: -10.480
flat angles P-C4'-P energy: -10.039
tors. eta vs tors. theta energy: -11.312
Dist. restrs. and SS energy: 2.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -115.521569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.521569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.401338 (E_RNA)
where:
Base-Base interactions energy: -73.477
where: short stacking energy: -30.692
Base-Backbone interact. energy: -0.268
local terms energy: -49.656747
where:
bonds (distance) C4'-P energy: -15.511
bonds (distance) P-C4' energy: -10.985
flat angles C4'-P-C4' energy: -7.921
flat angles P-C4'-P energy: -11.167
tors. eta vs tors. theta energy: -4.073
Dist. restrs. and SS energy: 7.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -232.321299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.321299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.277512 (E_RNA)
where:
Base-Base interactions energy: -150.594
where: short stacking energy: -71.542
Base-Backbone interact. energy: -0.336
local terms energy: -82.347841
where:
bonds (distance) C4'-P energy: -15.383
bonds (distance) P-C4' energy: -14.889
flat angles C4'-P-C4' energy: -18.802
flat angles P-C4'-P energy: -14.969
tors. eta vs tors. theta energy: -18.306
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -241.676656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.676656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.813792 (E_RNA)
where:
Base-Base interactions energy: -162.410
where: short stacking energy: -74.295
Base-Backbone interact. energy: -0.043
local terms energy: -80.484026
where:
bonds (distance) C4'-P energy: -13.694
bonds (distance) P-C4' energy: -15.183
flat angles C4'-P-C4' energy: -17.797
flat angles P-C4'-P energy: -11.129
tors. eta vs tors. theta energy: -22.681
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -203.030172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.030172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.198695 (E_RNA)
where:
Base-Base interactions energy: -138.456
where: short stacking energy: -52.129
Base-Backbone interact. energy: -0.392
local terms energy: -64.350709
where:
bonds (distance) C4'-P energy: -15.701
bonds (distance) P-C4' energy: -14.470
flat angles C4'-P-C4' energy: -18.343
flat angles P-C4'-P energy: -6.256
tors. eta vs tors. theta energy: -9.581
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -198.710323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.710323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.641567 (E_RNA)
where:
Base-Base interactions energy: -129.221
where: short stacking energy: -48.680
Base-Backbone interact. energy: -0.023
local terms energy: -71.151970
where:
bonds (distance) C4'-P energy: -12.893
bonds (distance) P-C4' energy: -18.220
flat angles C4'-P-C4' energy: -14.527
flat angles P-C4'-P energy: -11.884
tors. eta vs tors. theta energy: -13.628
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -199.466574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.466574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.001684 (E_RNA)
where:
Base-Base interactions energy: -132.624
where: short stacking energy: -59.597
Base-Backbone interact. energy: -0.503
local terms energy: -66.874307
where:
bonds (distance) C4'-P energy: -14.869
bonds (distance) P-C4' energy: -16.445
flat angles C4'-P-C4' energy: -12.341
flat angles P-C4'-P energy: -7.853
tors. eta vs tors. theta energy: -15.366
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: 5
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -147.538423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.538423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.025615 (E_RNA)
where:
Base-Base interactions energy: -93.039
where: short stacking energy: -32.372
Base-Backbone interact. energy: -0.503
local terms energy: -56.588144
where:
bonds (distance) C4'-P energy: -17.946
bonds (distance) P-C4' energy: -14.186
flat angles C4'-P-C4' energy: -7.930
flat angles P-C4'-P energy: -9.149
tors. eta vs tors. theta energy: -7.377
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -146.925529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.925529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.572205 (E_RNA)
where:
Base-Base interactions energy: -89.357
where: short stacking energy: -31.543
Base-Backbone interact. energy: -0.419
local terms energy: -59.918800
where:
bonds (distance) C4'-P energy: -18.364
bonds (distance) P-C4' energy: -14.747
flat angles C4'-P-C4' energy: -13.928
flat angles P-C4'-P energy: -6.502
tors. eta vs tors. theta energy: -6.378
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -136.382158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.382158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.069544 (E_RNA)
where:
Base-Base interactions energy: -95.184
where: short stacking energy: -30.933
Base-Backbone interact. energy: 0.633
local terms energy: -47.518188
where:
bonds (distance) C4'-P energy: -11.263
bonds (distance) P-C4' energy: -15.083
flat angles C4'-P-C4' energy: -11.498
flat angles P-C4'-P energy: -5.447
tors. eta vs tors. theta energy: -4.227
Dist. restrs. and SS energy: 5.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -244.942170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.942170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.994333 (E_RNA)
where:
Base-Base interactions energy: -165.369
where: short stacking energy: -76.966
Base-Backbone interact. energy: -0.026
local terms energy: -79.952131
where:
bonds (distance) C4'-P energy: -16.930
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -13.751
flat angles P-C4'-P energy: -11.398
tors. eta vs tors. theta energy: -20.362
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -224.244471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.244471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.257982 (E_RNA)
where:
Base-Base interactions energy: -148.421
where: short stacking energy: -61.040
Base-Backbone interact. energy: 0.250
local terms energy: -76.087744
where:
bonds (distance) C4'-P energy: -12.860
bonds (distance) P-C4' energy: -18.284
flat angles C4'-P-C4' energy: -15.242
flat angles P-C4'-P energy: -10.461
tors. eta vs tors. theta energy: -19.241
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: 3, replica: 8
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -207.603693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.603693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.735500 (E_RNA)
where:
Base-Base interactions energy: -138.098
where: short stacking energy: -55.851
Base-Backbone interact. energy: -0.472
local terms energy: -69.165498
where:
bonds (distance) C4'-P energy: -13.490
bonds (distance) P-C4' energy: -16.299
flat angles C4'-P-C4' energy: -16.712
flat angles P-C4'-P energy: -11.406
tors. eta vs tors. theta energy: -11.259
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: 4
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -205.936941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.936941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.184868 (E_RNA)
where:
Base-Base interactions energy: -139.269
where: short stacking energy: -59.051
Base-Backbone interact. energy: 0.238
local terms energy: -67.725283
where:
bonds (distance) C4'-P energy: -15.833
bonds (distance) P-C4' energy: -17.065
flat angles C4'-P-C4' energy: -11.891
flat angles P-C4'-P energy: -8.656
tors. eta vs tors. theta energy: -14.279
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -176.229925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.229925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.328754 (E_RNA)
where:
Base-Base interactions energy: -108.471
where: short stacking energy: -40.786
Base-Backbone interact. energy: -0.330
local terms energy: -69.527973
where:
bonds (distance) C4'-P energy: -13.229
bonds (distance) P-C4' energy: -19.094
flat angles C4'-P-C4' energy: -13.214
flat angles P-C4'-P energy: -13.818
tors. eta vs tors. theta energy: -10.172
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -151.077730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.077730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.854330 (E_RNA)
where:
Base-Base interactions energy: -96.985
where: short stacking energy: -32.335
Base-Backbone interact. energy: -0.093
local terms energy: -55.776865
where:
bonds (distance) C4'-P energy: -15.512
bonds (distance) P-C4' energy: -15.960
flat angles C4'-P-C4' energy: -13.597
flat angles P-C4'-P energy: -5.905
tors. eta vs tors. theta energy: -4.803
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -169.476457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.476457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.305642 (E_RNA)
where:
Base-Base interactions energy: -108.180
where: short stacking energy: -42.832
Base-Backbone interact. energy: 1.107
local terms energy: -63.261627
where:
bonds (distance) C4'-P energy: -13.085
bonds (distance) P-C4' energy: -19.408
flat angles C4'-P-C4' energy: -14.136
flat angles P-C4'-P energy: -8.049
tors. eta vs tors. theta energy: -8.585
Dist. restrs. and SS energy: 0.829 (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: 230
Temperature: 1.350000
Total energy: -123.139563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.139563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.690219 (E_RNA)
where:
Base-Base interactions energy: -85.567
where: short stacking energy: -30.073
Base-Backbone interact. energy: 2.043
local terms energy: -46.461396
where:
bonds (distance) C4'-P energy: -8.422
bonds (distance) P-C4' energy: -8.374
flat angles C4'-P-C4' energy: -10.913
flat angles P-C4'-P energy: -11.290
tors. eta vs tors. theta energy: -7.462
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -247.325550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.325550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.459586 (E_RNA)
where:
Base-Base interactions energy: -160.134
where: short stacking energy: -77.623
Base-Backbone interact. energy: -0.371
local terms energy: -87.105921
where:
bonds (distance) C4'-P energy: -16.756
bonds (distance) P-C4' energy: -18.666
flat angles C4'-P-C4' energy: -15.412
flat angles P-C4'-P energy: -12.437
tors. eta vs tors. theta energy: -23.834
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -224.847768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.847768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.979786 (E_RNA)
where:
Base-Base interactions energy: -151.699
where: short stacking energy: -66.943
Base-Backbone interact. energy: -0.091
local terms energy: -73.190138
where:
bonds (distance) C4'-P energy: -13.671
bonds (distance) P-C4' energy: -17.906
flat angles C4'-P-C4' energy: -14.019
flat angles P-C4'-P energy: -8.680
tors. eta vs tors. theta energy: -18.914
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -214.010362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.010362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.010481 (E_RNA)
where:
Base-Base interactions energy: -140.131
where: short stacking energy: -58.355
Base-Backbone interact. energy: -0.670
local terms energy: -73.209377
where:
bonds (distance) C4'-P energy: -12.579
bonds (distance) P-C4' energy: -18.193
flat angles C4'-P-C4' energy: -13.231
flat angles P-C4'-P energy: -13.086
tors. eta vs tors. theta energy: -16.121
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -196.037094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.037094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.394158 (E_RNA)
where:
Base-Base interactions energy: -133.584
where: short stacking energy: -49.563
Base-Backbone interact. energy: -0.019
local terms energy: -62.999032
where:
bonds (distance) C4'-P energy: -12.241
bonds (distance) P-C4' energy: -16.044
flat angles C4'-P-C4' energy: -11.484
flat angles P-C4'-P energy: -9.679
tors. eta vs tors. theta energy: -13.551
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -195.337573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.337573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.716926 (E_RNA)
where:
Base-Base interactions energy: -128.563
where: short stacking energy: -55.959
Base-Backbone interact. energy: -0.619
local terms energy: -68.535062
where:
bonds (distance) C4'-P energy: -10.891
bonds (distance) P-C4' energy: -20.993
flat angles C4'-P-C4' energy: -13.308
flat angles P-C4'-P energy: -8.231
tors. eta vs tors. theta energy: -15.112
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -184.655130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.655130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.824318 (E_RNA)
where:
Base-Base interactions energy: -126.782
where: short stacking energy: -58.960
Base-Backbone interact. energy: -0.372
local terms energy: -61.279517
where:
bonds (distance) C4'-P energy: -10.248
bonds (distance) P-C4' energy: -14.269
flat angles C4'-P-C4' energy: -15.253
flat angles P-C4'-P energy: -8.252
tors. eta vs tors. theta energy: -13.256
Dist. restrs. and SS energy: 3.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -153.790115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.790115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.073840 (E_RNA)
where:
Base-Base interactions energy: -96.857
where: short stacking energy: -40.537
Base-Backbone interact. energy: -0.245
local terms energy: -61.503624
where:
bonds (distance) C4'-P energy: -14.792
bonds (distance) P-C4' energy: -14.659
flat angles C4'-P-C4' energy: -14.320
flat angles P-C4'-P energy: -9.279
tors. eta vs tors. theta energy: -8.453
Dist. restrs. and SS energy: 4.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -124.162557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.162557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.092018 (E_RNA)
where:
Base-Base interactions energy: -92.904
where: short stacking energy: -29.477
Base-Backbone interact. energy: -0.315
local terms energy: -36.880021
where:
bonds (distance) C4'-P energy: -11.238
bonds (distance) P-C4' energy: -9.862
flat angles C4'-P-C4' energy: -2.239
flat angles P-C4'-P energy: -10.686
tors. eta vs tors. theta energy: -2.855
Dist. restrs. and SS energy: 4.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -235.661525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.661525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.056845 (E_RNA)
where:
Base-Base interactions energy: -157.776
where: short stacking energy: -68.975
Base-Backbone interact. energy: 0.855
local terms energy: -79.135822
where:
bonds (distance) C4'-P energy: -16.915
bonds (distance) P-C4' energy: -16.950
flat angles C4'-P-C4' energy: -15.942
flat angles P-C4'-P energy: -9.434
tors. eta vs tors. theta energy: -19.895
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -250.752402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.752402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.903076 (E_RNA)
where:
Base-Base interactions energy: -165.136
where: short stacking energy: -75.557
Base-Backbone interact. energy: -0.020
local terms energy: -85.746820
where:
bonds (distance) C4'-P energy: -14.754
bonds (distance) P-C4' energy: -17.498
flat angles C4'-P-C4' energy: -16.345
flat angles P-C4'-P energy: -12.825
tors. eta vs tors. theta energy: -24.325
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -214.902460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.902460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.332060 (E_RNA)
where:
Base-Base interactions energy: -141.550
where: short stacking energy: -55.590
Base-Backbone interact. energy: 0.269
local terms energy: -74.051018
where:
bonds (distance) C4'-P energy: -14.242
bonds (distance) P-C4' energy: -16.290
flat angles C4'-P-C4' energy: -16.540
flat angles P-C4'-P energy: -13.349
tors. eta vs tors. theta energy: -13.629
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -195.842235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.842235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.297655 (E_RNA)
where:
Base-Base interactions energy: -125.850
where: short stacking energy: -49.790
Base-Backbone interact. energy: -0.053
local terms energy: -70.441505
where:
bonds (distance) C4'-P energy: -12.832
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -15.080
flat angles P-C4'-P energy: -11.219
tors. eta vs tors. theta energy: -12.685
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -176.568798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.568798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.885515 (E_RNA)
where:
Base-Base interactions energy: -116.144
where: short stacking energy: -43.488
Base-Backbone interact. energy: 0.039
local terms energy: -63.780477
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -15.793
flat angles C4'-P-C4' energy: -15.813
flat angles P-C4'-P energy: -4.420
tors. eta vs tors. theta energy: -10.891
Dist. restrs. and SS energy: 3.317 (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: 2
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -161.098711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.098711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.746365 (E_RNA)
where:
Base-Base interactions energy: -106.167
where: short stacking energy: -41.773
Base-Backbone interact. energy: -0.312
local terms energy: -60.267179
where:
bonds (distance) C4'-P energy: -15.415
bonds (distance) P-C4' energy: -14.619
flat angles C4'-P-C4' energy: -15.585
flat angles P-C4'-P energy: -7.310
tors. eta vs tors. theta energy: -7.338
Dist. restrs. and SS energy: 5.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -160.791456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.791456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.529005 (E_RNA)
where:
Base-Base interactions energy: -109.963
where: short stacking energy: -46.915
Base-Backbone interact. energy: -0.387
local terms energy: -55.524909
where:
bonds (distance) C4'-P energy: -13.370
bonds (distance) P-C4' energy: -18.197
flat angles C4'-P-C4' energy: -9.259
flat angles P-C4'-P energy: -7.252
tors. eta vs tors. theta energy: -7.446
Dist. restrs. and SS energy: 3.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -153.716183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.716183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.561791 (E_RNA)
where:
Base-Base interactions energy: -93.228
where: short stacking energy: -32.291
Base-Backbone interact. energy: -0.271
local terms energy: -64.005463
where:
bonds (distance) C4'-P energy: -16.682
bonds (distance) P-C4' energy: -18.121
flat angles C4'-P-C4' energy: -14.222
flat angles P-C4'-P energy: -9.357
tors. eta vs tors. theta energy: -5.623
Dist. restrs. and SS energy: 2.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -235.411592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.411592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.561127 (E_RNA)
where:
Base-Base interactions energy: -154.894
where: short stacking energy: -60.853
Base-Backbone interact. energy: -0.794
local terms energy: -80.873200
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -14.689
flat angles P-C4'-P energy: -9.263
tors. eta vs tors. theta energy: -18.637
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -241.121968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.121968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.212224 (E_RNA)
where:
Base-Base interactions energy: -162.165
where: short stacking energy: -78.113
Base-Backbone interact. energy: -0.005
local terms energy: -79.313953
where:
bonds (distance) C4'-P energy: -14.247
bonds (distance) P-C4' energy: -13.613
flat angles C4'-P-C4' energy: -16.451
flat angles P-C4'-P energy: -11.115
tors. eta vs tors. theta energy: -23.888
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -207.816985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.816985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.121128 (E_RNA)
where:
Base-Base interactions energy: -131.479
where: short stacking energy: -46.794
Base-Backbone interact. energy: -0.692
local terms energy: -75.950471
where:
bonds (distance) C4'-P energy: -16.443
bonds (distance) P-C4' energy: -14.420
flat angles C4'-P-C4' energy: -17.039
flat angles P-C4'-P energy: -14.340
tors. eta vs tors. theta energy: -13.709
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -199.735480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.735480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.798365 (E_RNA)
where:
Base-Base interactions energy: -133.795
where: short stacking energy: -53.771
Base-Backbone interact. energy: -0.869
local terms energy: -66.840347
where:
bonds (distance) C4'-P energy: -9.649
bonds (distance) P-C4' energy: -16.989
flat angles C4'-P-C4' energy: -12.987
flat angles P-C4'-P energy: -12.312
tors. eta vs tors. theta energy: -14.903
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -184.057653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.057653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.815705 (E_RNA)
where:
Base-Base interactions energy: -115.112
where: short stacking energy: -46.421
Base-Backbone interact. energy: -0.182
local terms energy: -70.521798
where:
bonds (distance) C4'-P energy: -14.841
bonds (distance) P-C4' energy: -16.226
flat angles C4'-P-C4' energy: -15.862
flat angles P-C4'-P energy: -9.931
tors. eta vs tors. theta energy: -13.662
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -137.215154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.215154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.749851 (E_RNA)
where:
Base-Base interactions energy: -89.009
where: short stacking energy: -36.697
Base-Backbone interact. energy: -0.298
local terms energy: -51.442669
where:
bonds (distance) C4'-P energy: -11.867
bonds (distance) P-C4' energy: -13.827
flat angles C4'-P-C4' energy: -14.516
flat angles P-C4'-P energy: -4.431
tors. eta vs tors. theta energy: -6.802
Dist. restrs. and SS energy: 3.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -142.397329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.397329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.066530 (E_RNA)
where:
Base-Base interactions energy: -92.613
where: short stacking energy: -36.977
Base-Backbone interact. energy: -0.534
local terms energy: -53.919376
where:
bonds (distance) C4'-P energy: -11.354
bonds (distance) P-C4' energy: -15.219
flat angles C4'-P-C4' energy: -15.731
flat angles P-C4'-P energy: -8.582
tors. eta vs tors. theta energy: -3.033
Dist. restrs. and SS energy: 4.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -160.717672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.717672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.009530 (E_RNA)
where:
Base-Base interactions energy: -106.925
where: short stacking energy: -40.015
Base-Backbone interact. energy: -0.753
local terms energy: -59.986035
where:
bonds (distance) C4'-P energy: -12.418
bonds (distance) P-C4' energy: -13.584
flat angles C4'-P-C4' energy: -14.057
flat angles P-C4'-P energy: -10.268
tors. eta vs tors. theta energy: -9.659
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.655 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -245.456322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.456322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.627998 (E_RNA)
where:
Base-Base interactions energy: -160.428
where: short stacking energy: -75.042
Base-Backbone interact. energy: -0.108
local terms energy: -85.606559
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -14.841
flat angles C4'-P-C4' energy: -18.074
flat angles P-C4'-P energy: -13.532
tors. eta vs tors. theta energy: -22.279
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -224.958183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.958183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.635788 (E_RNA)
where:
Base-Base interactions energy: -152.692
where: short stacking energy: -62.782
Base-Backbone interact. energy: 0.509
local terms energy: -73.631841
where:
bonds (distance) C4'-P energy: -15.970
bonds (distance) P-C4' energy: -15.257
flat angles C4'-P-C4' energy: -15.632
flat angles P-C4'-P energy: -10.788
tors. eta vs tors. theta energy: -15.985
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -210.423968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.423968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.172955 (E_RNA)
where:
Base-Base interactions energy: -138.293
where: short stacking energy: -60.093
Base-Backbone interact. energy: -0.335
local terms energy: -72.545397
where:
bonds (distance) C4'-P energy: -16.040
bonds (distance) P-C4' energy: -16.316
flat angles C4'-P-C4' energy: -13.987
flat angles P-C4'-P energy: -8.519
tors. eta vs tors. theta energy: -17.684
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -205.839672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.839672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.991901 (E_RNA)
where:
Base-Base interactions energy: -140.152
where: short stacking energy: -57.326
Base-Backbone interact. energy: -0.144
local terms energy: -68.517682
where:
bonds (distance) C4'-P energy: -14.807
bonds (distance) P-C4' energy: -14.205
flat angles C4'-P-C4' energy: -18.379
flat angles P-C4'-P energy: -11.286
tors. eta vs tors. theta energy: -9.839
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -172.477874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.477874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.016202 (E_RNA)
where:
Base-Base interactions energy: -115.450
where: short stacking energy: -45.196
Base-Backbone interact. energy: -0.290
local terms energy: -58.276449
where:
bonds (distance) C4'-P energy: -13.284
bonds (distance) P-C4' energy: -16.681
flat angles C4'-P-C4' energy: -10.663
flat angles P-C4'-P energy: -6.576
tors. eta vs tors. theta energy: -11.072
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -159.113684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.113684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.344737 (E_RNA)
where:
Base-Base interactions energy: -107.111
where: short stacking energy: -43.707
Base-Backbone interact. energy: -0.351
local terms energy: -54.882854
where:
bonds (distance) C4'-P energy: -13.168
bonds (distance) P-C4' energy: -18.580
flat angles C4'-P-C4' energy: -9.064
flat angles P-C4'-P energy: -4.674
tors. eta vs tors. theta energy: -9.398
Dist. restrs. and SS energy: 3.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -164.415180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.415180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.317625 (E_RNA)
where:
Base-Base interactions energy: -112.624
where: short stacking energy: -43.671
Base-Backbone interact. energy: 1.980
local terms energy: -56.682138
where:
bonds (distance) C4'-P energy: -12.705
bonds (distance) P-C4' energy: -14.567
flat angles C4'-P-C4' energy: -14.834
flat angles P-C4'-P energy: -5.260
tors. eta vs tors. theta energy: -9.316
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -129.499290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.499290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.999550 (E_RNA)
where:
Base-Base interactions energy: -85.576
where: short stacking energy: -39.548
Base-Backbone interact. energy: 0.437
local terms energy: -50.675703
where:
bonds (distance) C4'-P energy: -12.765
bonds (distance) P-C4' energy: -7.491
flat angles C4'-P-C4' energy: -15.097
flat angles P-C4'-P energy: -5.764
tors. eta vs tors. theta energy: -9.559
Dist. restrs. and SS energy: 5.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -247.166802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.166802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.272855 (E_RNA)
where:
Base-Base interactions energy: -164.147
where: short stacking energy: -74.228
Base-Backbone interact. energy: -0.071
local terms energy: -84.198631
where:
bonds (distance) C4'-P energy: -15.358
bonds (distance) P-C4' energy: -20.679
flat angles C4'-P-C4' energy: -15.985
flat angles P-C4'-P energy: -10.227
tors. eta vs tors. theta energy: -21.951
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -221.784150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.784150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.155111 (E_RNA)
where:
Base-Base interactions energy: -153.546
where: short stacking energy: -66.187
Base-Backbone interact. energy: -0.520
local terms energy: -69.089590
where:
bonds (distance) C4'-P energy: -11.106
bonds (distance) P-C4' energy: -16.184
flat angles C4'-P-C4' energy: -15.454
flat angles P-C4'-P energy: -9.442
tors. eta vs tors. theta energy: -16.903
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -204.635957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.635957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.821076 (E_RNA)
where:
Base-Base interactions energy: -125.540
where: short stacking energy: -51.722
Base-Backbone interact. energy: -0.408
local terms energy: -78.872859
where:
bonds (distance) C4'-P energy: -18.654
bonds (distance) P-C4' energy: -16.990
flat angles C4'-P-C4' energy: -18.059
flat angles P-C4'-P energy: -13.027
tors. eta vs tors. theta energy: -12.143
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: 4
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -218.807259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.807259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.281828 (E_RNA)
where:
Base-Base interactions energy: -147.104
where: short stacking energy: -66.198
Base-Backbone interact. energy: 0.448
local terms energy: -73.110021
where:
bonds (distance) C4'-P energy: -17.262
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -14.317
flat angles P-C4'-P energy: -12.799
tors. eta vs tors. theta energy: -19.666
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -173.325941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.325941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.975299 (E_RNA)
where:
Base-Base interactions energy: -107.586
where: short stacking energy: -50.282
Base-Backbone interact. energy: -0.403
local terms energy: -66.987130
where:
bonds (distance) C4'-P energy: -14.935
bonds (distance) P-C4' energy: -13.473
flat angles C4'-P-C4' energy: -13.329
flat angles P-C4'-P energy: -13.468
tors. eta vs tors. theta energy: -11.782
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -181.461163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.461163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.806948 (E_RNA)
where:
Base-Base interactions energy: -124.667
where: short stacking energy: -43.181
Base-Backbone interact. energy: -0.502
local terms energy: -56.688966
where:
bonds (distance) C4'-P energy: -14.640
bonds (distance) P-C4' energy: -15.368
flat angles C4'-P-C4' energy: -14.597
flat angles P-C4'-P energy: -6.819
tors. eta vs tors. theta energy: -5.264
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -147.642635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.642635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.835376 (E_RNA)
where:
Base-Base interactions energy: -89.936
where: short stacking energy: -30.960
Base-Backbone interact. energy: 1.434
local terms energy: -65.521734
where:
bonds (distance) C4'-P energy: -13.588
bonds (distance) P-C4' energy: -16.858
flat angles C4'-P-C4' energy: -15.643
flat angles P-C4'-P energy: -9.180
tors. eta vs tors. theta energy: -10.253
Dist. restrs. and SS energy: 4.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -146.256569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.256569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.794363 (E_RNA)
where:
Base-Base interactions energy: -96.587
where: short stacking energy: -34.197
Base-Backbone interact. energy: -0.116
local terms energy: -59.607075
where:
bonds (distance) C4'-P energy: -15.105
bonds (distance) P-C4' energy: -13.146
flat angles C4'-P-C4' energy: -14.038
flat angles P-C4'-P energy: -11.275
tors. eta vs tors. theta energy: -6.043
Dist. restrs. and SS energy: 5.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.515 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -242.501305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.501305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.511545 (E_RNA)
where:
Base-Base interactions energy: -160.570
where: short stacking energy: -71.816
Base-Backbone interact. energy: -0.113
local terms energy: -83.388612
where:
bonds (distance) C4'-P energy: -13.421
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -19.249
flat angles P-C4'-P energy: -10.843
tors. eta vs tors. theta energy: -21.427
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -220.544296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.544296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.250469 (E_RNA)
where:
Base-Base interactions energy: -144.940
where: short stacking energy: -62.481
Base-Backbone interact. energy: -0.466
local terms energy: -76.844226
where:
bonds (distance) C4'-P energy: -11.892
bonds (distance) P-C4' energy: -17.548
flat angles C4'-P-C4' energy: -18.308
flat angles P-C4'-P energy: -12.491
tors. eta vs tors. theta energy: -16.605
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -236.214498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.214498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.835973 (E_RNA)
where:
Base-Base interactions energy: -150.826
where: short stacking energy: -65.627
Base-Backbone interact. energy: 1.025
local terms energy: -87.034997
where:
bonds (distance) C4'-P energy: -13.695
bonds (distance) P-C4' energy: -20.138
flat angles C4'-P-C4' energy: -17.446
flat angles P-C4'-P energy: -13.089
tors. eta vs tors. theta energy: -22.666
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -207.588573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.588573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.609246 (E_RNA)
where:
Base-Base interactions energy: -135.742
where: short stacking energy: -52.747
Base-Backbone interact. energy: -0.340
local terms energy: -71.527094
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -17.509
flat angles C4'-P-C4' energy: -15.495
flat angles P-C4'-P energy: -10.868
tors. eta vs tors. theta energy: -12.189
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: 5, replica: 1
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -188.046516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.046516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.199663 (E_RNA)
where:
Base-Base interactions energy: -127.927
where: short stacking energy: -50.000
Base-Backbone interact. energy: -0.575
local terms energy: -59.699015
where:
bonds (distance) C4'-P energy: -16.784
bonds (distance) P-C4' energy: -14.184
flat angles C4'-P-C4' energy: -10.588
flat angles P-C4'-P energy: -5.837
tors. eta vs tors. theta energy: -12.306
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -182.028629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.028629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.185820 (E_RNA)
where:
Base-Base interactions energy: -120.422
where: short stacking energy: -48.466
Base-Backbone interact. energy: -0.406
local terms energy: -62.357342
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -16.852
flat angles C4'-P-C4' energy: -13.255
flat angles P-C4'-P energy: -8.503
tors. eta vs tors. theta energy: -7.885
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -117.532695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.532695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.463289 (E_RNA)
where:
Base-Base interactions energy: -76.637
where: short stacking energy: -29.130
Base-Backbone interact. energy: 3.343
local terms energy: -49.294161
where:
bonds (distance) C4'-P energy: -11.682
bonds (distance) P-C4' energy: -13.041
flat angles C4'-P-C4' energy: -7.193
flat angles P-C4'-P energy: -11.500
tors. eta vs tors. theta energy: -5.878
Dist. restrs. and SS energy: 2.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -134.821847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.821847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.755839 (E_RNA)
where:
Base-Base interactions energy: -94.678
where: short stacking energy: -31.442
Base-Backbone interact. energy: -0.410
local terms energy: -42.667538
where:
bonds (distance) C4'-P energy: -11.968
bonds (distance) P-C4' energy: -11.755
flat angles C4'-P-C4' energy: -9.687
flat angles P-C4'-P energy: -6.269
tors. eta vs tors. theta energy: -2.989
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -243.490154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.490154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.547828 (E_RNA)
where:
Base-Base interactions energy: -161.284
where: short stacking energy: -73.127
Base-Backbone interact. energy: -0.007
local terms energy: -82.257001
where:
bonds (distance) C4'-P energy: -12.505
bonds (distance) P-C4' energy: -15.830
flat angles C4'-P-C4' energy: -19.304
flat angles P-C4'-P energy: -13.507
tors. eta vs tors. theta energy: -21.111
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: 4
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -235.379142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.379142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.390096 (E_RNA)
where:
Base-Base interactions energy: -157.688
where: short stacking energy: -68.367
Base-Backbone interact. energy: 0.411
local terms energy: -78.727106
where:
bonds (distance) C4'-P energy: -13.864
bonds (distance) P-C4' energy: -17.727
flat angles C4'-P-C4' energy: -16.274
flat angles P-C4'-P energy: -10.930
tors. eta vs tors. theta energy: -19.931
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -223.738917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.738917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.889188 (E_RNA)
where:
Base-Base interactions energy: -152.262
where: short stacking energy: -66.721
Base-Backbone interact. energy: -0.582
local terms energy: -73.045738
where:
bonds (distance) C4'-P energy: -13.005
bonds (distance) P-C4' energy: -17.749
flat angles C4'-P-C4' energy: -13.088
flat angles P-C4'-P energy: -7.340
tors. eta vs tors. theta energy: -21.864
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: 4, replica: 1
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -205.774375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.774375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.763807 (E_RNA)
where:
Base-Base interactions energy: -130.158
where: short stacking energy: -52.789
Base-Backbone interact. energy: -0.725
local terms energy: -76.065900
where:
bonds (distance) C4'-P energy: -13.408
bonds (distance) P-C4' energy: -18.000
flat angles C4'-P-C4' energy: -15.761
flat angles P-C4'-P energy: -10.963
tors. eta vs tors. theta energy: -17.934
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -181.088055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.088055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.272854 (E_RNA)
where:
Base-Base interactions energy: -116.652
where: short stacking energy: -44.548
Base-Backbone interact. energy: -0.112
local terms energy: -65.995134
where:
bonds (distance) C4'-P energy: -15.580
bonds (distance) P-C4' energy: -13.690
flat angles C4'-P-C4' energy: -10.468
flat angles P-C4'-P energy: -10.946
tors. eta vs tors. theta energy: -15.311
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -165.125895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.125895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.910568 (E_RNA)
where:
Base-Base interactions energy: -114.973
where: short stacking energy: -44.244
Base-Backbone interact. energy: -0.524
local terms energy: -51.742020
where:
bonds (distance) C4'-P energy: -10.546
bonds (distance) P-C4' energy: -17.689
flat angles C4'-P-C4' energy: -8.136
flat angles P-C4'-P energy: -8.138
tors. eta vs tors. theta energy: -7.233
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -116.459032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.459032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.741982 (E_RNA)
where:
Base-Base interactions energy: -80.298
where: short stacking energy: -31.985
Base-Backbone interact. energy: -0.580
local terms energy: -46.970706
where:
bonds (distance) C4'-P energy: -9.420
bonds (distance) P-C4' energy: -16.738
flat angles C4'-P-C4' energy: -13.399
flat angles P-C4'-P energy: -0.903
tors. eta vs tors. theta energy: -6.511
Dist. restrs. and SS energy: 10.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -156.553289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.553289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.541595 (E_RNA)
where:
Base-Base interactions energy: -111.098
where: short stacking energy: -42.717
Base-Backbone interact. energy: 0.662
local terms energy: -55.105352
where:
bonds (distance) C4'-P energy: -10.828
bonds (distance) P-C4' energy: -13.260
flat angles C4'-P-C4' energy: -15.460
flat angles P-C4'-P energy: -11.109
tors. eta vs tors. theta energy: -4.449
Dist. restrs. and SS energy: 8.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -238.176465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.176465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.946419 (E_RNA)
where:
Base-Base interactions energy: -158.272
where: short stacking energy: -73.224
Base-Backbone interact. energy: -0.740
local terms energy: -81.491518
where:
bonds (distance) C4'-P energy: -13.217
bonds (distance) P-C4' energy: -19.357
flat angles C4'-P-C4' energy: -14.218
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -22.229
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -233.428210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.428210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.509255 (E_RNA)
where:
Base-Base interactions energy: -148.905
where: short stacking energy: -65.090
Base-Backbone interact. energy: -0.083
local terms energy: -84.520760
where:
bonds (distance) C4'-P energy: -15.478
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -18.669
flat angles P-C4'-P energy: -13.169
tors. eta vs tors. theta energy: -17.956
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: 1
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -211.268242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.268242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.687294 (E_RNA)
where:
Base-Base interactions energy: -134.447
where: short stacking energy: -48.918
Base-Backbone interact. energy: -0.454
local terms energy: -76.786213
where:
bonds (distance) C4'-P energy: -14.239
bonds (distance) P-C4' energy: -20.899
flat angles C4'-P-C4' energy: -18.699
flat angles P-C4'-P energy: -11.959
tors. eta vs tors. theta energy: -10.992
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -212.096653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.096653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.968611 (E_RNA)
where:
Base-Base interactions energy: -146.236
where: short stacking energy: -56.733
Base-Backbone interact. energy: -0.499
local terms energy: -68.233288
where:
bonds (distance) C4'-P energy: -12.219
bonds (distance) P-C4' energy: -15.680
flat angles C4'-P-C4' energy: -16.382
flat angles P-C4'-P energy: -9.835
tors. eta vs tors. theta energy: -14.117
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -189.660108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.660108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.661230 (E_RNA)
where:
Base-Base interactions energy: -128.118
where: short stacking energy: -48.471
Base-Backbone interact. energy: 0.128
local terms energy: -62.671054
where:
bonds (distance) C4'-P energy: -11.147
bonds (distance) P-C4' energy: -17.699
flat angles C4'-P-C4' energy: -16.179
flat angles P-C4'-P energy: -8.524
tors. eta vs tors. theta energy: -9.122
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -194.925932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.925932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.200454 (E_RNA)
where:
Base-Base interactions energy: -130.108
where: short stacking energy: -45.269
Base-Backbone interact. energy: -0.242
local terms energy: -64.850207
where:
bonds (distance) C4'-P energy: -11.639
bonds (distance) P-C4' energy: -13.372
flat angles C4'-P-C4' energy: -19.364
flat angles P-C4'-P energy: -10.008
tors. eta vs tors. theta energy: -10.466
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -166.236967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.236967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.746523 (E_RNA)
where:
Base-Base interactions energy: -118.058
where: short stacking energy: -46.342
Base-Backbone interact. energy: -0.727
local terms energy: -48.961489
where:
bonds (distance) C4'-P energy: -11.477
bonds (distance) P-C4' energy: -11.205
flat angles C4'-P-C4' energy: -7.445
flat angles P-C4'-P energy: -12.619
tors. eta vs tors. theta energy: -6.215
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -147.171385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.171385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.014328 (E_RNA)
where:
Base-Base interactions energy: -94.330
where: short stacking energy: -39.691
Base-Backbone interact. energy: 0.693
local terms energy: -58.988757
where:
bonds (distance) C4'-P energy: -15.556
bonds (distance) P-C4' energy: -15.018
flat angles C4'-P-C4' energy: -13.275
flat angles P-C4'-P energy: -5.979
tors. eta vs tors. theta energy: -9.161
Dist. restrs. and SS energy: 4.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -243.580950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.580950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.814056 (E_RNA)
where:
Base-Base interactions energy: -161.106
where: short stacking energy: -71.584
Base-Backbone interact. energy: -0.361
local terms energy: -82.691289
where:
bonds (distance) C4'-P energy: -10.774
bonds (distance) P-C4' energy: -19.851
flat angles C4'-P-C4' energy: -19.215
flat angles P-C4'-P energy: -11.482
tors. eta vs tors. theta energy: -21.370
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -244.748544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.748544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.804517 (E_RNA)
where:
Base-Base interactions energy: -161.380
where: short stacking energy: -74.453
Base-Backbone interact. energy: -0.012
local terms energy: -83.412734
where:
bonds (distance) C4'-P energy: -12.485
bonds (distance) P-C4' energy: -17.697
flat angles C4'-P-C4' energy: -17.909
flat angles P-C4'-P energy: -14.459
tors. eta vs tors. theta energy: -20.863
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: 1
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -204.669382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.669382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.061527 (E_RNA)
where:
Base-Base interactions energy: -131.920
where: short stacking energy: -45.664
Base-Backbone interact. energy: 0.466
local terms energy: -73.607482
where:
bonds (distance) C4'-P energy: -15.718
bonds (distance) P-C4' energy: -16.585
flat angles C4'-P-C4' energy: -19.442
flat angles P-C4'-P energy: -9.927
tors. eta vs tors. theta energy: -11.935
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -204.298513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.298513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.613183 (E_RNA)
where:
Base-Base interactions energy: -138.268
where: short stacking energy: -55.775
Base-Backbone interact. energy: 0.146
local terms energy: -66.631973
where:
bonds (distance) C4'-P energy: -15.709
bonds (distance) P-C4' energy: -15.895
flat angles C4'-P-C4' energy: -11.095
flat angles P-C4'-P energy: -6.693
tors. eta vs tors. theta energy: -17.240
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -205.097850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.097850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.986393 (E_RNA)
where:
Base-Base interactions energy: -145.410
where: short stacking energy: -62.163
Base-Backbone interact. energy: -0.441
local terms energy: -60.859859
where:
bonds (distance) C4'-P energy: -14.087
bonds (distance) P-C4' energy: -12.344
flat angles C4'-P-C4' energy: -12.795
flat angles P-C4'-P energy: -7.640
tors. eta vs tors. theta energy: -13.994
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -197.062446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.062446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.430211 (E_RNA)
where:
Base-Base interactions energy: -138.070
where: short stacking energy: -55.882
Base-Backbone interact. energy: -0.527
local terms energy: -59.177764
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -10.402
flat angles C4'-P-C4' energy: -15.383
flat angles P-C4'-P energy: -6.835
tors. eta vs tors. theta energy: -11.432
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -183.705554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.705554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.444032 (E_RNA)
where:
Base-Base interactions energy: -122.804
where: short stacking energy: -50.929
Base-Backbone interact. energy: 4.532
local terms energy: -68.172274
where:
bonds (distance) C4'-P energy: -15.664
bonds (distance) P-C4' energy: -15.239
flat angles C4'-P-C4' energy: -10.756
flat angles P-C4'-P energy: -12.586
tors. eta vs tors. theta energy: -13.928
Dist. restrs. and SS energy: 2.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -170.404605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.404605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.732278 (E_RNA)
where:
Base-Base interactions energy: -118.681
where: short stacking energy: -53.714
Base-Backbone interact. energy: -0.502
local terms energy: -60.837401
where:
bonds (distance) C4'-P energy: -16.136
bonds (distance) P-C4' energy: -13.362
flat angles C4'-P-C4' energy: -9.279
flat angles P-C4'-P energy: -7.634
tors. eta vs tors. theta energy: -14.427
Dist. restrs. and SS energy: 4.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.288 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -242.565331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.565331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.639682 (E_RNA)
where:
Base-Base interactions energy: -158.745
where: short stacking energy: -72.935
Base-Backbone interact. energy: -0.187
local terms energy: -84.694160
where:
bonds (distance) C4'-P energy: -13.925
bonds (distance) P-C4' energy: -20.134
flat angles C4'-P-C4' energy: -17.386
flat angles P-C4'-P energy: -11.797
tors. eta vs tors. theta energy: -21.452
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -249.057728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.057728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.234114 (E_RNA)
where:
Base-Base interactions energy: -160.049
where: short stacking energy: -76.213
Base-Backbone interact. energy: -0.034
local terms energy: -89.836973
where:
bonds (distance) C4'-P energy: -17.493
bonds (distance) P-C4' energy: -17.205
flat angles C4'-P-C4' energy: -18.272
flat angles P-C4'-P energy: -11.622
tors. eta vs tors. theta energy: -25.245
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -202.258878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.258878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.633752 (E_RNA)
where:
Base-Base interactions energy: -132.073
where: short stacking energy: -54.144
Base-Backbone interact. energy: -0.600
local terms energy: -74.982951
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -17.683
flat angles C4'-P-C4' energy: -14.219
flat angles P-C4'-P energy: -12.554
tors. eta vs tors. theta energy: -16.146
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.022 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -201.447031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.447031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.709222 (E_RNA)
where:
Base-Base interactions energy: -133.812
where: short stacking energy: -48.326
Base-Backbone interact. energy: -0.327
local terms energy: -67.569459
where:
bonds (distance) C4'-P energy: -11.374
bonds (distance) P-C4' energy: -16.463
flat angles C4'-P-C4' energy: -13.598
flat angles P-C4'-P energy: -10.845
tors. eta vs tors. theta energy: -15.289
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: 240
Temperature: 1.157143
Total energy: -214.728319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.728319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.349557 (E_RNA)
where:
Base-Base interactions energy: -150.014
where: short stacking energy: -62.106
Base-Backbone interact. energy: 2.149
local terms energy: -68.485312
where:
bonds (distance) C4'-P energy: -12.162
bonds (distance) P-C4' energy: -17.592
flat angles C4'-P-C4' energy: -12.681
flat angles P-C4'-P energy: -10.791
tors. eta vs tors. theta energy: -15.260
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -179.877772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.877772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.138545 (E_RNA)
where:
Base-Base interactions energy: -129.635
where: short stacking energy: -46.849
Base-Backbone interact. energy: -0.182
local terms energy: -50.321560
where:
bonds (distance) C4'-P energy: -10.625
bonds (distance) P-C4' energy: -13.475
flat angles C4'-P-C4' energy: -9.685
flat angles P-C4'-P energy: -5.653
tors. eta vs tors. theta energy: -10.884
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: 7, replica: 5
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -172.392860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.392860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.497963 (E_RNA)
where:
Base-Base interactions energy: -119.004
where: short stacking energy: -49.484
Base-Backbone interact. energy: 2.578
local terms energy: -58.328936
where:
bonds (distance) C4'-P energy: -12.189
bonds (distance) P-C4' energy: -11.930
flat angles C4'-P-C4' energy: -14.985
flat angles P-C4'-P energy: -7.750
tors. eta vs tors. theta energy: -11.475
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -162.962923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.962923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.489087 (E_RNA)
where:
Base-Base interactions energy: -115.736
where: short stacking energy: -49.770
Base-Backbone interact. energy: 0.283
local terms energy: -53.535877
where:
bonds (distance) C4'-P energy: -9.624
bonds (distance) P-C4' energy: -13.954
flat angles C4'-P-C4' energy: -7.358
flat angles P-C4'-P energy: -8.259
tors. eta vs tors. theta energy: -14.341
Dist. restrs. and SS energy: 3.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -242.739741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.739741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.816901 (E_RNA)
where:
Base-Base interactions energy: -161.473
where: short stacking energy: -71.942
Base-Backbone interact. energy: -0.265
local terms energy: -81.078943
where:
bonds (distance) C4'-P energy: -16.931
bonds (distance) P-C4' energy: -14.340
flat angles C4'-P-C4' energy: -15.560
flat angles P-C4'-P energy: -12.587
tors. eta vs tors. theta energy: -21.661
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -238.165952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.165952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.879805 (E_RNA)
where:
Base-Base interactions energy: -159.546
where: short stacking energy: -74.254
Base-Backbone interact. energy: -0.107
local terms energy: -81.166319
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -17.726
flat angles C4'-P-C4' energy: -12.469
flat angles P-C4'-P energy: -11.215
tors. eta vs tors. theta energy: -22.970
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -207.932053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.932053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.171186 (E_RNA)
where:
Base-Base interactions energy: -142.570
where: short stacking energy: -54.229
Base-Backbone interact. energy: 0.179
local terms energy: -66.947269
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -12.492
flat angles C4'-P-C4' energy: -13.471
flat angles P-C4'-P energy: -13.006
tors. eta vs tors. theta energy: -12.915
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -204.573202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.573202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.692704 (E_RNA)
where:
Base-Base interactions energy: -140.575
where: short stacking energy: -59.384
Base-Backbone interact. energy: 1.180
local terms energy: -68.297982
where:
bonds (distance) C4'-P energy: -10.840
bonds (distance) P-C4' energy: -18.626
flat angles C4'-P-C4' energy: -20.334
flat angles P-C4'-P energy: -5.359
tors. eta vs tors. theta energy: -13.140
Dist. restrs. and SS energy: 3.120 (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: 8
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -206.724661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.724661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.839356 (E_RNA)
where:
Base-Base interactions energy: -137.759
where: short stacking energy: -48.511
Base-Backbone interact. energy: -0.539
local terms energy: -68.541147
where:
bonds (distance) C4'-P energy: -13.671
bonds (distance) P-C4' energy: -13.509
flat angles C4'-P-C4' energy: -15.131
flat angles P-C4'-P energy: -13.386
tors. eta vs tors. theta energy: -12.844
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: 6, replica: 3
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -189.890137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.890137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.124558 (E_RNA)
where:
Base-Base interactions energy: -128.058
where: short stacking energy: -48.644
Base-Backbone interact. energy: -0.042
local terms energy: -62.612276
where:
bonds (distance) C4'-P energy: -13.711
bonds (distance) P-C4' energy: -17.514
flat angles C4'-P-C4' energy: -11.555
flat angles P-C4'-P energy: -11.847
tors. eta vs tors. theta energy: -7.986
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -166.971753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.971753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.823735 (E_RNA)
where:
Base-Base interactions energy: -100.954
where: short stacking energy: -32.314
Base-Backbone interact. energy: -0.458
local terms energy: -66.411810
where:
bonds (distance) C4'-P energy: -16.136
bonds (distance) P-C4' energy: -15.532
flat angles C4'-P-C4' energy: -12.964
flat angles P-C4'-P energy: -13.460
tors. eta vs tors. theta energy: -8.320
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: 8, replica: 2
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -136.312340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.312340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.905992 (E_RNA)
where:
Base-Base interactions energy: -96.039
where: short stacking energy: -34.623
Base-Backbone interact. energy: -0.539
local terms energy: -44.608997
where:
bonds (distance) C4'-P energy: -7.848
bonds (distance) P-C4' energy: -8.116
flat angles C4'-P-C4' energy: -11.443
flat angles P-C4'-P energy: -7.686
tors. eta vs tors. theta energy: -9.517
Dist. restrs. and SS energy: 2.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -253.438966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.438966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.585911 (E_RNA)
where:
Base-Base interactions energy: -167.872
where: short stacking energy: -81.016
Base-Backbone interact. energy: -0.487
local terms energy: -86.467536
where:
bonds (distance) C4'-P energy: -16.591
bonds (distance) P-C4' energy: -16.920
flat angles C4'-P-C4' energy: -15.988
flat angles P-C4'-P energy: -14.497
tors. eta vs tors. theta energy: -22.472
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -229.653232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.653232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.656882 (E_RNA)
where:
Base-Base interactions energy: -152.501
where: short stacking energy: -66.566
Base-Backbone interact. energy: -0.343
local terms energy: -77.366731
where:
bonds (distance) C4'-P energy: -16.450
bonds (distance) P-C4' energy: -14.086
flat angles C4'-P-C4' energy: -14.633
flat angles P-C4'-P energy: -11.423
tors. eta vs tors. theta energy: -20.774
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -218.403340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.403340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.272093 (E_RNA)
where:
Base-Base interactions energy: -154.552
where: short stacking energy: -67.634
Base-Backbone interact. energy: -0.360
local terms energy: -69.360277
where:
bonds (distance) C4'-P energy: -9.416
bonds (distance) P-C4' energy: -10.926
flat angles C4'-P-C4' energy: -18.928
flat angles P-C4'-P energy: -10.984
tors. eta vs tors. theta energy: -19.106
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: 4, replica: 1
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -202.424502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.424502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.143610 (E_RNA)
where:
Base-Base interactions energy: -142.666
where: short stacking energy: -53.447
Base-Backbone interact. energy: -0.406
local terms energy: -60.272694
where:
bonds (distance) C4'-P energy: -15.796
bonds (distance) P-C4' energy: -13.721
flat angles C4'-P-C4' energy: -12.283
flat angles P-C4'-P energy: -8.920
tors. eta vs tors. theta energy: -9.554
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -203.247390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.247390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.664452 (E_RNA)
where:
Base-Base interactions energy: -131.703
where: short stacking energy: -49.518
Base-Backbone interact. energy: 0.601
local terms energy: -72.562436
where:
bonds (distance) C4'-P energy: -16.628
bonds (distance) P-C4' energy: -13.719
flat angles C4'-P-C4' energy: -14.459
flat angles P-C4'-P energy: -14.120
tors. eta vs tors. theta energy: -13.636
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: 6, replica: 3
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -193.667404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.667404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.104040 (E_RNA)
where:
Base-Base interactions energy: -135.907
where: short stacking energy: -57.221
Base-Backbone interact. energy: -0.225
local terms energy: -57.994609
where:
bonds (distance) C4'-P energy: -10.680
bonds (distance) P-C4' energy: -12.903
flat angles C4'-P-C4' energy: -13.471
flat angles P-C4'-P energy: -5.718
tors. eta vs tors. theta energy: -15.223
Dist. restrs. and SS energy: 0.437 (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: 5
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -157.956046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.956046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.064482 (E_RNA)
where:
Base-Base interactions energy: -99.961
where: short stacking energy: -33.818
Base-Backbone interact. energy: -0.409
local terms energy: -59.694227
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -16.039
flat angles C4'-P-C4' energy: -12.917
flat angles P-C4'-P energy: -10.025
tors. eta vs tors. theta energy: -3.365
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -124.455330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.455330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.136049 (E_RNA)
where:
Base-Base interactions energy: -81.614
where: short stacking energy: -26.451
Base-Backbone interact. energy: -0.160
local terms energy: -50.607577
where:
bonds (distance) C4'-P energy: -15.702
bonds (distance) P-C4' energy: -11.396
flat angles C4'-P-C4' energy: -8.914
flat angles P-C4'-P energy: -11.870
tors. eta vs tors. theta energy: -2.725
Dist. restrs. and SS energy: 5.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -250.658667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.658667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.923305 (E_RNA)
where:
Base-Base interactions energy: -166.369
where: short stacking energy: -73.690
Base-Backbone interact. energy: -0.300
local terms energy: -84.771768
where:
bonds (distance) C4'-P energy: -16.823
bonds (distance) P-C4' energy: -16.775
flat angles C4'-P-C4' energy: -17.814
flat angles P-C4'-P energy: -13.696
tors. eta vs tors. theta energy: -19.664
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -229.090538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.090538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.295044 (E_RNA)
where:
Base-Base interactions energy: -150.137
where: short stacking energy: -67.382
Base-Backbone interact. energy: -0.213
local terms energy: -78.945469
where:
bonds (distance) C4'-P energy: -17.067
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -14.165
flat angles P-C4'-P energy: -12.481
tors. eta vs tors. theta energy: -19.666
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: 6
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -220.703356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.703356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.880751 (E_RNA)
where:
Base-Base interactions energy: -148.840
where: short stacking energy: -64.754
Base-Backbone interact. energy: -0.844
local terms energy: -76.196480
where:
bonds (distance) C4'-P energy: -11.300
bonds (distance) P-C4' energy: -19.761
flat angles C4'-P-C4' energy: -14.214
flat angles P-C4'-P energy: -12.813
tors. eta vs tors. theta energy: -18.108
Dist. restrs. and SS energy: 5.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -208.887417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.887417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.656251 (E_RNA)
where:
Base-Base interactions energy: -139.956
where: short stacking energy: -52.367
Base-Backbone interact. energy: -0.665
local terms energy: -69.034507
where:
bonds (distance) C4'-P energy: -10.157
bonds (distance) P-C4' energy: -19.527
flat angles C4'-P-C4' energy: -17.026
flat angles P-C4'-P energy: -9.265
tors. eta vs tors. theta energy: -13.059
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: 5, replica: 1
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -205.594679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.594679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.813657 (E_RNA)
where:
Base-Base interactions energy: -136.845
where: short stacking energy: -53.281
Base-Backbone interact. energy: -0.779
local terms energy: -68.188806
where:
bonds (distance) C4'-P energy: -11.548
bonds (distance) P-C4' energy: -14.825
flat angles C4'-P-C4' energy: -15.813
flat angles P-C4'-P energy: -9.229
tors. eta vs tors. theta energy: -16.775
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: 3
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -191.915133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.915133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.460029 (E_RNA)
where:
Base-Base interactions energy: -133.788
where: short stacking energy: -50.628
Base-Backbone interact. energy: 2.264
local terms energy: -61.458222
where:
bonds (distance) C4'-P energy: -17.416
bonds (distance) P-C4' energy: -12.183
flat angles C4'-P-C4' energy: -11.407
flat angles P-C4'-P energy: -9.758
tors. eta vs tors. theta energy: -10.694
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -168.283792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.283792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.209604 (E_RNA)
where:
Base-Base interactions energy: -116.816
where: short stacking energy: -37.784
Base-Backbone interact. energy: -0.658
local terms energy: -52.735950
where:
bonds (distance) C4'-P energy: -13.825
bonds (distance) P-C4' energy: -13.288
flat angles C4'-P-C4' energy: -11.620
flat angles P-C4'-P energy: -5.054
tors. eta vs tors. theta energy: -8.949
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -137.444618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.444618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.923626 (E_RNA)
where:
Base-Base interactions energy: -100.039
where: short stacking energy: -33.716
Base-Backbone interact. energy: -0.395
local terms energy: -39.489979
where:
bonds (distance) C4'-P energy: -13.101
bonds (distance) P-C4' energy: -14.010
flat angles C4'-P-C4' energy: -12.432
flat angles P-C4'-P energy: 7.670
tors. eta vs tors. theta energy: -7.616
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: 1, replica: 4
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -245.701776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.701776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.767057 (E_RNA)
where:
Base-Base interactions energy: -158.539
where: short stacking energy: -73.209
Base-Backbone interact. energy: -0.220
local terms energy: -88.395835
where:
bonds (distance) C4'-P energy: -18.383
bonds (distance) P-C4' energy: -17.702
flat angles C4'-P-C4' energy: -17.784
flat angles P-C4'-P energy: -10.955
tors. eta vs tors. theta energy: -23.571
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -231.951321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.951321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.123931 (E_RNA)
where:
Base-Base interactions energy: -151.655
where: short stacking energy: -64.416
Base-Backbone interact. energy: -0.379
local terms energy: -80.359228
where:
bonds (distance) C4'-P energy: -15.142
bonds (distance) P-C4' energy: -19.879
flat angles C4'-P-C4' energy: -16.423
flat angles P-C4'-P energy: -9.064
tors. eta vs tors. theta energy: -19.851
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -228.221194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.221194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.328819 (E_RNA)
where:
Base-Base interactions energy: -146.562
where: short stacking energy: -63.626
Base-Backbone interact. energy: -0.427
local terms energy: -81.426122
where:
bonds (distance) C4'-P energy: -18.022
bonds (distance) P-C4' energy: -18.421
flat angles C4'-P-C4' energy: -16.670
flat angles P-C4'-P energy: -13.724
tors. eta vs tors. theta energy: -14.589
Dist. restrs. and SS energy: 0.108 (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: 6
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -203.042294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.042294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.525718 (E_RNA)
where:
Base-Base interactions energy: -132.709
where: short stacking energy: -56.992
Base-Backbone interact. energy: -0.326
local terms energy: -75.490178
where:
bonds (distance) C4'-P energy: -13.751
bonds (distance) P-C4' energy: -13.619
flat angles C4'-P-C4' energy: -16.898
flat angles P-C4'-P energy: -12.686
tors. eta vs tors. theta energy: -18.536
Dist. restrs. and SS energy: 5.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -220.286325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.286325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.436839 (E_RNA)
where:
Base-Base interactions energy: -148.477
where: short stacking energy: -57.562
Base-Backbone interact. energy: -0.591
local terms energy: -71.472778
where:
bonds (distance) C4'-P energy: -11.274
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -17.752
flat angles P-C4'-P energy: -11.383
tors. eta vs tors. theta energy: -13.178
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -183.324205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.324205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.654414 (E_RNA)
where:
Base-Base interactions energy: -121.413
where: short stacking energy: -44.195
Base-Backbone interact. energy: -0.427
local terms energy: -61.814800
where:
bonds (distance) C4'-P energy: -12.667
bonds (distance) P-C4' energy: -20.373
flat angles C4'-P-C4' energy: -12.882
flat angles P-C4'-P energy: -7.878
tors. eta vs tors. theta energy: -8.015
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: 7, replica: 2
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -139.130411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.130411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.416299 (E_RNA)
where:
Base-Base interactions energy: -92.415
where: short stacking energy: -31.169
Base-Backbone interact. energy: -0.153
local terms energy: -50.848233
where:
bonds (distance) C4'-P energy: -11.284
bonds (distance) P-C4' energy: -14.678
flat angles C4'-P-C4' energy: -9.671
flat angles P-C4'-P energy: -7.085
tors. eta vs tors. theta energy: -8.130
Dist. restrs. and SS energy: 4.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -169.650572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.650572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.403200 (E_RNA)
where:
Base-Base interactions energy: -118.701
where: short stacking energy: -42.449
Base-Backbone interact. energy: -0.837
local terms energy: -51.864971
where:
bonds (distance) C4'-P energy: -12.368
bonds (distance) P-C4' energy: -17.165
flat angles C4'-P-C4' energy: -9.586
flat angles P-C4'-P energy: -3.408
tors. eta vs tors. theta energy: -9.338
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -245.895423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.895423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.996763 (E_RNA)
where:
Base-Base interactions energy: -160.099
where: short stacking energy: -73.527
Base-Backbone interact. energy: -0.833
local terms energy: -85.364585
where:
bonds (distance) C4'-P energy: -16.380
bonds (distance) P-C4' energy: -14.639
flat angles C4'-P-C4' energy: -20.606
flat angles P-C4'-P energy: -12.824
tors. eta vs tors. theta energy: -20.916
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -220.157907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.157907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.258496 (E_RNA)
where:
Base-Base interactions energy: -136.000
where: short stacking energy: -53.924
Base-Backbone interact. energy: -0.550
local terms energy: -83.894531
where:
bonds (distance) C4'-P energy: -15.971
bonds (distance) P-C4' energy: -20.352
flat angles C4'-P-C4' energy: -16.482
flat angles P-C4'-P energy: -13.131
tors. eta vs tors. theta energy: -17.960
Dist. restrs. and SS energy: 0.101 (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: 7
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -217.188846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.188846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.300575 (E_RNA)
where:
Base-Base interactions energy: -152.986
where: short stacking energy: -62.562
Base-Backbone interact. energy: -0.236
local terms energy: -65.057668
where:
bonds (distance) C4'-P energy: -13.959
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -9.771
flat angles P-C4'-P energy: -6.422
tors. eta vs tors. theta energy: -15.761
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -206.536257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.536257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.592829 (E_RNA)
where:
Base-Base interactions energy: -137.399
where: short stacking energy: -51.117
Base-Backbone interact. energy: -0.776
local terms energy: -69.799952
where:
bonds (distance) C4'-P energy: -15.764
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -13.813
flat angles P-C4'-P energy: -9.019
tors. eta vs tors. theta energy: -11.659
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -185.462708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.462708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.528829 (E_RNA)
where:
Base-Base interactions energy: -129.076
where: short stacking energy: -49.019
Base-Backbone interact. energy: -0.127
local terms energy: -59.326173
where:
bonds (distance) C4'-P energy: -9.645
bonds (distance) P-C4' energy: -13.121
flat angles C4'-P-C4' energy: -14.050
flat angles P-C4'-P energy: -6.077
tors. eta vs tors. theta energy: -16.434
Dist. restrs. and SS energy: 3.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -148.481809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.481809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.392685 (E_RNA)
where:
Base-Base interactions energy: -92.455
where: short stacking energy: -28.839
Base-Backbone interact. energy: 0.469
local terms energy: -60.406279
where:
bonds (distance) C4'-P energy: -15.429
bonds (distance) P-C4' energy: -17.635
flat angles C4'-P-C4' energy: -8.239
flat angles P-C4'-P energy: -8.648
tors. eta vs tors. theta energy: -10.455
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: 7, replica: 3
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -174.911620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.911620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.463008 (E_RNA)
where:
Base-Base interactions energy: -120.220
where: short stacking energy: -40.407
Base-Backbone interact. energy: -0.514
local terms energy: -54.728630
where:
bonds (distance) C4'-P energy: -5.819
bonds (distance) P-C4' energy: -17.967
flat angles C4'-P-C4' energy: -14.477
flat angles P-C4'-P energy: -6.878
tors. eta vs tors. theta energy: -9.588
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -161.954030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.954030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.075898 (E_RNA)
where:
Base-Base interactions energy: -106.624
where: short stacking energy: -40.796
Base-Backbone interact. energy: -0.562
local terms energy: -56.889204
where:
bonds (distance) C4'-P energy: -9.943
bonds (distance) P-C4' energy: -18.446
flat angles C4'-P-C4' energy: -11.609
flat angles P-C4'-P energy: -3.662
tors. eta vs tors. theta energy: -13.229
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -246.483981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.483981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.758909 (E_RNA)
where:
Base-Base interactions energy: -156.803
where: short stacking energy: -72.720
Base-Backbone interact. energy: -0.299
local terms energy: -89.721037
where:
bonds (distance) C4'-P energy: -17.063
bonds (distance) P-C4' energy: -16.861
flat angles C4'-P-C4' energy: -21.282
flat angles P-C4'-P energy: -14.728
tors. eta vs tors. theta energy: -19.787
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -231.463445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.463445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.504987 (E_RNA)
where:
Base-Base interactions energy: -146.154
where: short stacking energy: -58.027
Base-Backbone interact. energy: 0.256
local terms energy: -85.607169
where:
bonds (distance) C4'-P energy: -18.102
bonds (distance) P-C4' energy: -17.402
flat angles C4'-P-C4' energy: -19.182
flat angles P-C4'-P energy: -15.939
tors. eta vs tors. theta energy: -14.982
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: 3, replica: 1
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -211.603504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.603504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.706505 (E_RNA)
where:
Base-Base interactions energy: -140.471
where: short stacking energy: -60.745
Base-Backbone interact. energy: -0.888
local terms energy: -70.347981
where:
bonds (distance) C4'-P energy: -15.576
bonds (distance) P-C4' energy: -12.933
flat angles C4'-P-C4' energy: -16.464
flat angles P-C4'-P energy: -13.065
tors. eta vs tors. theta energy: -12.310
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: 7
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -197.707901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.707901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.711732 (E_RNA)
where:
Base-Base interactions energy: -139.983
where: short stacking energy: -54.838
Base-Backbone interact. energy: -0.308
local terms energy: -60.026038
where:
bonds (distance) C4'-P energy: -12.061
bonds (distance) P-C4' energy: -10.513
flat angles C4'-P-C4' energy: -13.437
flat angles P-C4'-P energy: -7.268
tors. eta vs tors. theta energy: -16.747
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -150.840697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.840697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.609654 (E_RNA)
where:
Base-Base interactions energy: -87.811
where: short stacking energy: -36.658
Base-Backbone interact. energy: -0.203
local terms energy: -64.695555
where:
bonds (distance) C4'-P energy: -14.752
bonds (distance) P-C4' energy: -9.146
flat angles C4'-P-C4' energy: -14.302
flat angles P-C4'-P energy: -12.805
tors. eta vs tors. theta energy: -13.691
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -173.707662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.707662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.558817 (E_RNA)
where:
Base-Base interactions energy: -126.432
where: short stacking energy: -52.197
Base-Backbone interact. energy: -0.232
local terms energy: -50.894305
where:
bonds (distance) C4'-P energy: -9.300
bonds (distance) P-C4' energy: -14.983
flat angles C4'-P-C4' energy: -12.945
flat angles P-C4'-P energy: -3.980
tors. eta vs tors. theta energy: -9.686
Dist. restrs. and SS energy: 3.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -198.816501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.816501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.402419 (E_RNA)
where:
Base-Base interactions energy: -132.036
where: short stacking energy: -46.484
Base-Backbone interact. energy: -0.187
local terms energy: -69.964341
where:
bonds (distance) C4'-P energy: -11.491
bonds (distance) P-C4' energy: -19.373
flat angles C4'-P-C4' energy: -16.038
flat angles P-C4'-P energy: -12.998
tors. eta vs tors. theta energy: -10.065
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -111.986396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.986396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.315458 (E_RNA)
where:
Base-Base interactions energy: -75.959
where: short stacking energy: -21.452
Base-Backbone interact. energy: 0.125
local terms energy: -41.480747
where:
bonds (distance) C4'-P energy: -5.408
bonds (distance) P-C4' energy: -13.960
flat angles C4'-P-C4' energy: -10.048
flat angles P-C4'-P energy: -8.055
tors. eta vs tors. theta energy: -4.010
Dist. restrs. and SS energy: 5.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -239.881317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.881317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.942530 (E_RNA)
where:
Base-Base interactions energy: -157.950
where: short stacking energy: -68.958
Base-Backbone interact. energy: -0.290
local terms energy: -81.740891
where:
bonds (distance) C4'-P energy: -14.392
bonds (distance) P-C4' energy: -15.899
flat angles C4'-P-C4' energy: -20.197
flat angles P-C4'-P energy: -10.813
tors. eta vs tors. theta energy: -20.440
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -208.093416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.093416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.321561 (E_RNA)
where:
Base-Base interactions energy: -134.130
where: short stacking energy: -47.852
Base-Backbone interact. energy: -0.871
local terms energy: -73.321130
where:
bonds (distance) C4'-P energy: -14.701
bonds (distance) P-C4' energy: -19.907
flat angles C4'-P-C4' energy: -11.237
flat angles P-C4'-P energy: -13.703
tors. eta vs tors. theta energy: -13.772
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: 3, replica: 8
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -206.912670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.912670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.310893 (E_RNA)
where:
Base-Base interactions energy: -133.197
where: short stacking energy: -48.374
Base-Backbone interact. energy: -0.600
local terms energy: -73.513660
where:
bonds (distance) C4'-P energy: -14.869
bonds (distance) P-C4' energy: -17.966
flat angles C4'-P-C4' energy: -12.740
flat angles P-C4'-P energy: -13.605
tors. eta vs tors. theta energy: -14.333
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: 4, replica: 7
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -213.118642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.118642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.506685 (E_RNA)
where:
Base-Base interactions energy: -146.515
where: short stacking energy: -63.069
Base-Backbone interact. energy: -0.160
local terms energy: -66.831242
where:
bonds (distance) C4'-P energy: -8.430
bonds (distance) P-C4' energy: -13.590
flat angles C4'-P-C4' energy: -16.399
flat angles P-C4'-P energy: -13.562
tors. eta vs tors. theta energy: -14.850
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -179.925777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.925777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.784849 (E_RNA)
where:
Base-Base interactions energy: -106.756
where: short stacking energy: -44.969
Base-Backbone interact. energy: 0.462
local terms energy: -77.490165
where:
bonds (distance) C4'-P energy: -17.887
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -17.911
flat angles P-C4'-P energy: -11.889
tors. eta vs tors. theta energy: -10.976
Dist. restrs. and SS energy: 3.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -195.019059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.019059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.944621 (E_RNA)
where:
Base-Base interactions energy: -123.280
where: short stacking energy: -46.046
Base-Backbone interact. energy: -0.839
local terms energy: -71.825443
where:
bonds (distance) C4'-P energy: -12.738
bonds (distance) P-C4' energy: -17.712
flat angles C4'-P-C4' energy: -17.092
flat angles P-C4'-P energy: -10.168
tors. eta vs tors. theta energy: -14.115
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: 7, replica: 6
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -161.260786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.260786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.194374 (E_RNA)
where:
Base-Base interactions energy: -117.181
where: short stacking energy: -37.583
Base-Backbone interact. energy: -0.806
local terms energy: -44.208093
where:
bonds (distance) C4'-P energy: -6.812
bonds (distance) P-C4' energy: -12.920
flat angles C4'-P-C4' energy: -10.599
flat angles P-C4'-P energy: -8.853
tors. eta vs tors. theta energy: -5.024
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -130.525348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.525348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.929764 (E_RNA)
where:
Base-Base interactions energy: -86.147
where: short stacking energy: -23.542
Base-Backbone interact. energy: -1.052
local terms energy: -50.731388
where:
bonds (distance) C4'-P energy: -12.410
bonds (distance) P-C4' energy: -13.755
flat angles C4'-P-C4' energy: -11.925
flat angles P-C4'-P energy: -10.425
tors. eta vs tors. theta energy: -2.217
Dist. restrs. and SS energy: 7.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -239.432595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.432595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.558184 (E_RNA)
where:
Base-Base interactions energy: -160.405
where: short stacking energy: -72.185
Base-Backbone interact. energy: -0.090
local terms energy: -79.063385
where:
bonds (distance) C4'-P energy: -17.752
bonds (distance) P-C4' energy: -18.448
flat angles C4'-P-C4' energy: -14.116
flat angles P-C4'-P energy: -10.297
tors. eta vs tors. theta energy: -18.451
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: 1
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -221.028444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.028444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.100975 (E_RNA)
where:
Base-Base interactions energy: -143.683
where: short stacking energy: -51.932
Base-Backbone interact. energy: -0.809
local terms energy: -76.608956
where:
bonds (distance) C4'-P energy: -16.784
bonds (distance) P-C4' energy: -14.659
flat angles C4'-P-C4' energy: -18.617
flat angles P-C4'-P energy: -13.674
tors. eta vs tors. theta energy: -12.875
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: 248
Temperature: 1.028571
Total energy: -215.440648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.440648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.640485 (E_RNA)
where:
Base-Base interactions energy: -152.424
where: short stacking energy: -62.214
Base-Backbone interact. energy: -0.193
local terms energy: -63.023684
where:
bonds (distance) C4'-P energy: -15.019
bonds (distance) P-C4' energy: -13.627
flat angles C4'-P-C4' energy: -9.194
flat angles P-C4'-P energy: -6.778
tors. eta vs tors. theta energy: -18.406
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -212.474504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.474504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.702198 (E_RNA)
where:
Base-Base interactions energy: -140.601
where: short stacking energy: -58.547
Base-Backbone interact. energy: -0.692
local terms energy: -71.409624
where:
bonds (distance) C4'-P energy: -12.144
bonds (distance) P-C4' energy: -14.687
flat angles C4'-P-C4' energy: -16.022
flat angles P-C4'-P energy: -13.552
tors. eta vs tors. theta energy: -15.004
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -182.166892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.166892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.860759 (E_RNA)
where:
Base-Base interactions energy: -117.499
where: short stacking energy: -37.055
Base-Backbone interact. energy: -0.255
local terms energy: -66.182690
where:
bonds (distance) C4'-P energy: -12.793
bonds (distance) P-C4' energy: -16.751
flat angles C4'-P-C4' energy: -15.856
flat angles P-C4'-P energy: -13.867
tors. eta vs tors. theta energy: -6.916
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -179.525537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.525537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.557203 (E_RNA)
where:
Base-Base interactions energy: -118.241
where: short stacking energy: -46.105
Base-Backbone interact. energy: -0.447
local terms energy: -62.869489
where:
bonds (distance) C4'-P energy: -14.929
bonds (distance) P-C4' energy: -18.833
flat angles C4'-P-C4' energy: -13.369
flat angles P-C4'-P energy: -2.092
tors. eta vs tors. theta energy: -13.647
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -172.293437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.293437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.680131 (E_RNA)
where:
Base-Base interactions energy: -122.611
where: short stacking energy: -42.658
Base-Backbone interact. energy: 1.653
local terms energy: -51.722268
where:
bonds (distance) C4'-P energy: -12.930
bonds (distance) P-C4' energy: -14.702
flat angles C4'-P-C4' energy: -11.496
flat angles P-C4'-P energy: -1.317
tors. eta vs tors. theta energy: -11.277
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: 8, replica: 5
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -143.590238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.590238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.386539 (E_RNA)
where:
Base-Base interactions energy: -92.810
where: short stacking energy: -41.720
Base-Backbone interact. energy: -0.660
local terms energy: -52.916747
where:
bonds (distance) C4'-P energy: -12.099
bonds (distance) P-C4' energy: -10.882
flat angles C4'-P-C4' energy: -10.447
flat angles P-C4'-P energy: -10.479
tors. eta vs tors. theta energy: -9.011
Dist. restrs. and SS energy: 2.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -237.217000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.217000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.229228 (E_RNA)
where:
Base-Base interactions energy: -155.965
where: short stacking energy: -72.065
Base-Backbone interact. energy: 0.213
local terms energy: -82.476397
where:
bonds (distance) C4'-P energy: -15.964
bonds (distance) P-C4' energy: -17.832
flat angles C4'-P-C4' energy: -19.757
flat angles P-C4'-P energy: -10.218
tors. eta vs tors. theta energy: -18.705
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -234.155237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.155237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.530504 (E_RNA)
where:
Base-Base interactions energy: -158.019
where: short stacking energy: -68.191
Base-Backbone interact. energy: -0.835
local terms energy: -75.676471
where:
bonds (distance) C4'-P energy: -9.024
bonds (distance) P-C4' energy: -18.185
flat angles C4'-P-C4' energy: -15.353
flat angles P-C4'-P energy: -14.287
tors. eta vs tors. theta energy: -18.827
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: 3, replica: 1
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -213.868000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.868000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.984492 (E_RNA)
where:
Base-Base interactions energy: -141.931
where: short stacking energy: -57.444
Base-Backbone interact. energy: -0.582
local terms energy: -71.471016
where:
bonds (distance) C4'-P energy: -18.910
bonds (distance) P-C4' energy: -12.897
flat angles C4'-P-C4' energy: -15.825
flat angles P-C4'-P energy: -11.126
tors. eta vs tors. theta energy: -12.713
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: 3
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -187.823793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.823793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.272633 (E_RNA)
where:
Base-Base interactions energy: -134.797
where: short stacking energy: -52.551
Base-Backbone interact. energy: 0.121
local terms energy: -53.630702
where:
bonds (distance) C4'-P energy: -11.527
bonds (distance) P-C4' energy: -14.031
flat angles C4'-P-C4' energy: -12.241
flat angles P-C4'-P energy: -2.885
tors. eta vs tors. theta energy: -12.947
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -209.576473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.576473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.900381 (E_RNA)
where:
Base-Base interactions energy: -142.208
where: short stacking energy: -61.187
Base-Backbone interact. energy: -0.852
local terms energy: -66.840432
where:
bonds (distance) C4'-P energy: -10.162
bonds (distance) P-C4' energy: -12.867
flat angles C4'-P-C4' energy: -17.477
flat angles P-C4'-P energy: -12.003
tors. eta vs tors. theta energy: -14.332
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: 6, replica: 2
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -177.931816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.931816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.355716 (E_RNA)
where:
Base-Base interactions energy: -124.077
where: short stacking energy: -45.284
Base-Backbone interact. energy: -0.458
local terms energy: -53.820291
where:
bonds (distance) C4'-P energy: -10.087
bonds (distance) P-C4' energy: -15.998
flat angles C4'-P-C4' energy: -10.004
flat angles P-C4'-P energy: -8.705
tors. eta vs tors. theta energy: -9.026
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: 7, replica: 6
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -171.732096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.732096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.071724 (E_RNA)
where:
Base-Base interactions energy: -116.821
where: short stacking energy: -40.986
Base-Backbone interact. energy: 0.400
local terms energy: -55.650838
where:
bonds (distance) C4'-P energy: -10.393
bonds (distance) P-C4' energy: -17.181
flat angles C4'-P-C4' energy: -6.086
flat angles P-C4'-P energy: -7.965
tors. eta vs tors. theta energy: -14.026
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: 8, replica: 5
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -122.195148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.195148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.790995 (E_RNA)
where:
Base-Base interactions energy: -70.803
where: short stacking energy: -21.062
Base-Backbone interact. energy: -0.091
local terms energy: -56.896504
where:
bonds (distance) C4'-P energy: -15.491
bonds (distance) P-C4' energy: -12.266
flat angles C4'-P-C4' energy: -16.748
flat angles P-C4'-P energy: -10.005
tors. eta vs tors. theta energy: -2.387
Dist. restrs. and SS energy: 5.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -243.908801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.908801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.957993 (E_RNA)
where:
Base-Base interactions energy: -156.411
where: short stacking energy: -69.828
Base-Backbone interact. energy: -0.308
local terms energy: -88.385203
where:
bonds (distance) C4'-P energy: -17.461
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -17.751
flat angles P-C4'-P energy: -13.936
tors. eta vs tors. theta energy: -20.807
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -231.250091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.250091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.250091 (E_RNA)
where:
Base-Base interactions energy: -150.211
where: short stacking energy: -62.776
Base-Backbone interact. energy: -0.090
local terms energy: -80.948561
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -14.962
flat angles P-C4'-P energy: -13.458
tors. eta vs tors. theta energy: -17.804
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: 3
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -197.897825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.897825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.293386 (E_RNA)
where:
Base-Base interactions energy: -135.679
where: short stacking energy: -58.441
Base-Backbone interact. energy: -0.578
local terms energy: -62.101436
where:
bonds (distance) C4'-P energy: -12.997
bonds (distance) P-C4' energy: -13.313
flat angles C4'-P-C4' energy: -17.177
flat angles P-C4'-P energy: -9.834
tors. eta vs tors. theta energy: -8.781
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -197.115372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.115372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.065989 (E_RNA)
where:
Base-Base interactions energy: -138.415
where: short stacking energy: -55.297
Base-Backbone interact. energy: -0.310
local terms energy: -59.341818
where:
bonds (distance) C4'-P energy: -14.537
bonds (distance) P-C4' energy: -10.412
flat angles C4'-P-C4' energy: -14.435
flat angles P-C4'-P energy: -5.221
tors. eta vs tors. theta energy: -14.736
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -199.946361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.946361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.435668 (E_RNA)
where:
Base-Base interactions energy: -132.060
where: short stacking energy: -48.253
Base-Backbone interact. energy: -0.706
local terms energy: -67.669505
where:
bonds (distance) C4'-P energy: -16.645
bonds (distance) P-C4' energy: -15.453
flat angles C4'-P-C4' energy: -15.951
flat angles P-C4'-P energy: -11.035
tors. eta vs tors. theta energy: -8.585
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -174.952696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.952696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.044465 (E_RNA)
where:
Base-Base interactions energy: -115.548
where: short stacking energy: -40.983
Base-Backbone interact. energy: -0.294
local terms energy: -60.202978
where:
bonds (distance) C4'-P energy: -19.050
bonds (distance) P-C4' energy: -13.828
flat angles C4'-P-C4' energy: -9.124
flat angles P-C4'-P energy: -10.151
tors. eta vs tors. theta energy: -8.049
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -187.889398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.889398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.003391 (E_RNA)
where:
Base-Base interactions energy: -126.162
where: short stacking energy: -46.691
Base-Backbone interact. energy: -0.627
local terms energy: -61.213949
where:
bonds (distance) C4'-P energy: -13.267
bonds (distance) P-C4' energy: -15.616
flat angles C4'-P-C4' energy: -12.940
flat angles P-C4'-P energy: -7.382
tors. eta vs tors. theta energy: -12.010
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: 8, replica: 5
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -115.970994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.970994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.534848 (E_RNA)
where:
Base-Base interactions energy: -79.515
where: short stacking energy: -29.404
Base-Backbone interact. energy: -0.576
local terms energy: -48.443884
where:
bonds (distance) C4'-P energy: -14.211
bonds (distance) P-C4' energy: -9.100
flat angles C4'-P-C4' energy: -6.038
flat angles P-C4'-P energy: -11.452
tors. eta vs tors. theta energy: -7.642
Dist. restrs. and SS energy: 12.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -246.814572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.814572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.104598 (E_RNA)
where:
Base-Base interactions energy: -161.556
where: short stacking energy: -77.467
Base-Backbone interact. energy: -0.252
local terms energy: -85.847986
where:
bonds (distance) C4'-P energy: -13.440
bonds (distance) P-C4' energy: -19.307
flat angles C4'-P-C4' energy: -17.765
flat angles P-C4'-P energy: -13.432
tors. eta vs tors. theta energy: -21.903
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -232.407657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.407657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.482984 (E_RNA)
where:
Base-Base interactions energy: -155.354
where: short stacking energy: -69.956
Base-Backbone interact. energy: -0.020
local terms energy: -77.804756
where:
bonds (distance) C4'-P energy: -17.556
bonds (distance) P-C4' energy: -16.851
flat angles C4'-P-C4' energy: -15.589
flat angles P-C4'-P energy: -11.169
tors. eta vs tors. theta energy: -16.640
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -203.255994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.255994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.663348 (E_RNA)
where:
Base-Base interactions energy: -138.807
where: short stacking energy: -48.918
Base-Backbone interact. energy: -1.425
local terms energy: -63.431358
where:
bonds (distance) C4'-P energy: -9.739
bonds (distance) P-C4' energy: -18.140
flat angles C4'-P-C4' energy: -15.267
flat angles P-C4'-P energy: -8.578
tors. eta vs tors. theta energy: -11.707
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: 8
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -209.500378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.500378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.697775 (E_RNA)
where:
Base-Base interactions energy: -132.958
where: short stacking energy: -47.304
Base-Backbone interact. energy: -0.465
local terms energy: -77.274689
where:
bonds (distance) C4'-P energy: -18.145
bonds (distance) P-C4' energy: -15.020
flat angles C4'-P-C4' energy: -18.663
flat angles P-C4'-P energy: -12.514
tors. eta vs tors. theta energy: -12.933
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: 5, replica: 1
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -198.431575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.431575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.325994 (E_RNA)
where:
Base-Base interactions energy: -132.624
where: short stacking energy: -56.143
Base-Backbone interact. energy: 0.652
local terms energy: -67.354187
where:
bonds (distance) C4'-P energy: -11.623
bonds (distance) P-C4' energy: -12.661
flat angles C4'-P-C4' energy: -14.245
flat angles P-C4'-P energy: -15.256
tors. eta vs tors. theta energy: -13.570
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: 6, replica: 6
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -184.309388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.309388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.759709 (E_RNA)
where:
Base-Base interactions energy: -114.889
where: short stacking energy: -45.370
Base-Backbone interact. energy: -0.710
local terms energy: -69.161154
where:
bonds (distance) C4'-P energy: -11.131
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -13.649
flat angles P-C4'-P energy: -8.852
tors. eta vs tors. theta energy: -14.707
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -155.664740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.664740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.077340 (E_RNA)
where:
Base-Base interactions energy: -105.540
where: short stacking energy: -35.841
Base-Backbone interact. energy: -0.496
local terms energy: -53.040643
where:
bonds (distance) C4'-P energy: -12.276
bonds (distance) P-C4' energy: -12.776
flat angles C4'-P-C4' energy: -16.204
flat angles P-C4'-P energy: -3.412
tors. eta vs tors. theta energy: -8.373
Dist. restrs. and SS energy: 3.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -117.688788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.688788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.171595 (E_RNA)
where:
Base-Base interactions energy: -84.214
where: short stacking energy: -25.402
Base-Backbone interact. energy: -0.759
local terms energy: -35.198516
where:
bonds (distance) C4'-P energy: -11.681
bonds (distance) P-C4' energy: -14.821
flat angles C4'-P-C4' energy: -7.272
flat angles P-C4'-P energy: 1.065
tors. eta vs tors. theta energy: -2.490
Dist. restrs. and SS energy: 2.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -248.352276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.352276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.727504 (E_RNA)
where:
Base-Base interactions energy: -164.232
where: short stacking energy: -76.946
Base-Backbone interact. energy: -0.219
local terms energy: -84.988776
where:
bonds (distance) C4'-P energy: -16.385
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -15.968
flat angles P-C4'-P energy: -11.480
tors. eta vs tors. theta energy: -20.304
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -237.844191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.844191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.235461 (E_RNA)
where:
Base-Base interactions energy: -158.271
where: short stacking energy: -72.734
Base-Backbone interact. energy: -0.035
local terms energy: -80.025193
where:
bonds (distance) C4'-P energy: -16.216
bonds (distance) P-C4' energy: -17.217
flat angles C4'-P-C4' energy: -13.209
flat angles P-C4'-P energy: -12.318
tors. eta vs tors. theta energy: -21.066
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -215.594426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.594426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.199891 (E_RNA)
where:
Base-Base interactions energy: -142.396
where: short stacking energy: -60.912
Base-Backbone interact. energy: -0.568
local terms energy: -73.235970
where:
bonds (distance) C4'-P energy: -9.974
bonds (distance) P-C4' energy: -17.489
flat angles C4'-P-C4' energy: -16.882
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -16.457
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -201.559310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.559310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.051736 (E_RNA)
where:
Base-Base interactions energy: -137.916
where: short stacking energy: -54.889
Base-Backbone interact. energy: -0.776
local terms energy: -64.722466
where:
bonds (distance) C4'-P energy: -13.721
bonds (distance) P-C4' energy: -11.627
flat angles C4'-P-C4' energy: -13.410
flat angles P-C4'-P energy: -11.283
tors. eta vs tors. theta energy: -14.680
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -193.464715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.464715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.093438 (E_RNA)
where:
Base-Base interactions energy: -125.404
where: short stacking energy: -48.477
Base-Backbone interact. energy: -0.539
local terms energy: -68.150104
where:
bonds (distance) C4'-P energy: -12.306
bonds (distance) P-C4' energy: -15.986
flat angles C4'-P-C4' energy: -14.807
flat angles P-C4'-P energy: -12.204
tors. eta vs tors. theta energy: -12.847
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -165.466520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.466520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.069519 (E_RNA)
where:
Base-Base interactions energy: -109.840
where: short stacking energy: -39.419
Base-Backbone interact. energy: -1.187
local terms energy: -59.041662
where:
bonds (distance) C4'-P energy: -12.597
bonds (distance) P-C4' energy: -14.985
flat angles C4'-P-C4' energy: -13.233
flat angles P-C4'-P energy: -11.534
tors. eta vs tors. theta energy: -6.693
Dist. restrs. and SS energy: 4.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -141.174129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.174129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.382874 (E_RNA)
where:
Base-Base interactions energy: -93.513
where: short stacking energy: -37.225
Base-Backbone interact. energy: -0.605
local terms energy: -51.265178
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -9.243
flat angles C4'-P-C4' energy: -14.169
flat angles P-C4'-P energy: -7.378
tors. eta vs tors. theta energy: -5.137
Dist. restrs. and SS energy: 4.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -152.873054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.873054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.705409 (E_RNA)
where:
Base-Base interactions energy: -111.411
where: short stacking energy: -46.767
Base-Backbone interact. energy: 1.012
local terms energy: -43.305854
where:
bonds (distance) C4'-P energy: -14.879
bonds (distance) P-C4' energy: -5.549
flat angles C4'-P-C4' energy: -3.221
flat angles P-C4'-P energy: -6.050
tors. eta vs tors. theta energy: -13.607
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -244.450046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.450046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.072178 (E_RNA)
where:
Base-Base interactions energy: -162.143
where: short stacking energy: -78.161
Base-Backbone interact. energy: -0.331
local terms energy: -82.924237
where:
bonds (distance) C4'-P energy: -17.187
bonds (distance) P-C4' energy: -17.088
flat angles C4'-P-C4' energy: -18.559
flat angles P-C4'-P energy: -7.329
tors. eta vs tors. theta energy: -22.761
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -218.133102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.133102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.231550 (E_RNA)
where:
Base-Base interactions energy: -148.072
where: short stacking energy: -59.979
Base-Backbone interact. energy: -0.398
local terms energy: -69.761273
where:
bonds (distance) C4'-P energy: -9.469
bonds (distance) P-C4' energy: -16.214
flat angles C4'-P-C4' energy: -15.905
flat angles P-C4'-P energy: -12.123
tors. eta vs tors. theta energy: -16.050
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: 253
Temperature: 1.028571
Total energy: -229.140745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.140745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.659476 (E_RNA)
where:
Base-Base interactions energy: -154.834
where: short stacking energy: -65.897
Base-Backbone interact. energy: -0.112
local terms energy: -74.713531
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -11.563
flat angles C4'-P-C4' energy: -16.111
flat angles P-C4'-P energy: -12.983
tors. eta vs tors. theta energy: -16.746
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -200.831637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.831637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.938052 (E_RNA)
where:
Base-Base interactions energy: -131.869
where: short stacking energy: -50.531
Base-Backbone interact. energy: -0.697
local terms energy: -69.372003
where:
bonds (distance) C4'-P energy: -13.589
bonds (distance) P-C4' energy: -15.729
flat angles C4'-P-C4' energy: -16.786
flat angles P-C4'-P energy: -9.129
tors. eta vs tors. theta energy: -14.138
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -201.692142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.692142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.131144 (E_RNA)
where:
Base-Base interactions energy: -129.419
where: short stacking energy: -52.456
Base-Backbone interact. energy: -0.507
local terms energy: -72.205339
where:
bonds (distance) C4'-P energy: -17.406
bonds (distance) P-C4' energy: -15.744
flat angles C4'-P-C4' energy: -17.576
flat angles P-C4'-P energy: -6.182
tors. eta vs tors. theta energy: -15.298
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: 6, replica: 6
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -164.243211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.243211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.400634 (E_RNA)
where:
Base-Base interactions energy: -106.715
where: short stacking energy: -30.006
Base-Backbone interact. energy: -0.664
local terms energy: -60.021011
where:
bonds (distance) C4'-P energy: -9.419
bonds (distance) P-C4' energy: -17.960
flat angles C4'-P-C4' energy: -14.333
flat angles P-C4'-P energy: -7.358
tors. eta vs tors. theta energy: -10.951
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -126.508382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.508382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.130975 (E_RNA)
where:
Base-Base interactions energy: -83.813
where: short stacking energy: -39.707
Base-Backbone interact. energy: -1.621
local terms energy: -55.696945
where:
bonds (distance) C4'-P energy: -15.032
bonds (distance) P-C4' energy: -18.492
flat angles C4'-P-C4' energy: -14.101
flat angles P-C4'-P energy: -4.714
tors. eta vs tors. theta energy: -3.358
Dist. restrs. and SS energy: 14.623 (S_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: 253
Temperature: 1.350000
Total energy: -153.499313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.499313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.270457 (E_RNA)
where:
Base-Base interactions energy: -104.741
where: short stacking energy: -37.248
Base-Backbone interact. energy: -0.592
local terms energy: -52.937477
where:
bonds (distance) C4'-P energy: -8.066
bonds (distance) P-C4' energy: -15.747
flat angles C4'-P-C4' energy: -14.397
flat angles P-C4'-P energy: -6.115
tors. eta vs tors. theta energy: -8.612
Dist. restrs. and SS energy: 4.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -220.234309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.234309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.273920 (E_RNA)
where:
Base-Base interactions energy: -149.845
where: short stacking energy: -55.587
Base-Backbone interact. energy: -0.647
local terms energy: -69.782655
where:
bonds (distance) C4'-P energy: -18.036
bonds (distance) P-C4' energy: -17.717
flat angles C4'-P-C4' energy: -14.090
flat angles P-C4'-P energy: -6.552
tors. eta vs tors. theta energy: -13.388
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: 254
Temperature: 0.964286
Total energy: -246.112411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.112411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.286538 (E_RNA)
where:
Base-Base interactions energy: -158.468
where: short stacking energy: -71.440
Base-Backbone interact. energy: 0.104
local terms energy: -88.583787
where:
bonds (distance) C4'-P energy: -16.608
bonds (distance) P-C4' energy: -20.187
flat angles C4'-P-C4' energy: -19.235
flat angles P-C4'-P energy: -11.484
tors. eta vs tors. theta energy: -21.070
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -212.069205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.069205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.166712 (E_RNA)
where:
Base-Base interactions energy: -139.892
where: short stacking energy: -55.642
Base-Backbone interact. energy: -0.644
local terms energy: -71.630724
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -16.100
flat angles C4'-P-C4' energy: -14.934
flat angles P-C4'-P energy: -9.952
tors. eta vs tors. theta energy: -12.145
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -218.197870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.197870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.259349 (E_RNA)
where:
Base-Base interactions energy: -149.350
where: short stacking energy: -68.904
Base-Backbone interact. energy: -0.302
local terms energy: -69.700420
where:
bonds (distance) C4'-P energy: -13.776
bonds (distance) P-C4' energy: -13.261
flat angles C4'-P-C4' energy: -10.706
flat angles P-C4'-P energy: -12.889
tors. eta vs tors. theta energy: -19.069
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -197.343247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.343247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.109587 (E_RNA)
where:
Base-Base interactions energy: -133.946
where: short stacking energy: -54.367
Base-Backbone interact. energy: -0.571
local terms energy: -63.713361
where:
bonds (distance) C4'-P energy: -15.034
bonds (distance) P-C4' energy: -14.846
flat angles C4'-P-C4' energy: -12.793
flat angles P-C4'-P energy: -7.253
tors. eta vs tors. theta energy: -13.787
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -185.439565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.439565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.315010 (E_RNA)
where:
Base-Base interactions energy: -125.119
where: short stacking energy: -45.141
Base-Backbone interact. energy: 0.487
local terms energy: -62.225329
where:
bonds (distance) C4'-P energy: -7.500
bonds (distance) P-C4' energy: -13.338
flat angles C4'-P-C4' energy: -18.170
flat angles P-C4'-P energy: -10.314
tors. eta vs tors. theta energy: -12.902
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -164.686074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.686074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.265567 (E_RNA)
where:
Base-Base interactions energy: -105.796
where: short stacking energy: -46.592
Base-Backbone interact. energy: -0.662
local terms energy: -61.807562
where:
bonds (distance) C4'-P energy: -11.205
bonds (distance) P-C4' energy: -16.706
flat angles C4'-P-C4' energy: -13.306
flat angles P-C4'-P energy: -11.611
tors. eta vs tors. theta energy: -8.980
Dist. restrs. and SS energy: 3.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -123.523720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.523720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.250957 (E_RNA)
where:
Base-Base interactions energy: -79.176
where: short stacking energy: -20.519
Base-Backbone interact. energy: -0.100
local terms energy: -47.974621
where:
bonds (distance) C4'-P energy: -11.595
bonds (distance) P-C4' energy: -18.679
flat angles C4'-P-C4' energy: -11.002
flat angles P-C4'-P energy: -4.393
tors. eta vs tors. theta energy: -2.306
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: 8
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -227.593716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.593716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.754184 (E_RNA)
where:
Base-Base interactions energy: -151.414
where: short stacking energy: -64.004
Base-Backbone interact. energy: -0.691
local terms energy: -75.650048
where:
bonds (distance) C4'-P energy: -14.177
bonds (distance) P-C4' energy: -18.806
flat angles C4'-P-C4' energy: -16.911
flat angles P-C4'-P energy: -9.078
tors. eta vs tors. theta energy: -16.679
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: 4
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -235.531557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.531557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.651883 (E_RNA)
where:
Base-Base interactions energy: -158.743
where: short stacking energy: -73.740
Base-Backbone interact. energy: -0.279
local terms energy: -76.751144
where:
bonds (distance) C4'-P energy: -13.891
bonds (distance) P-C4' energy: -16.852
flat angles C4'-P-C4' energy: -17.526
flat angles P-C4'-P energy: -8.424
tors. eta vs tors. theta energy: -20.059
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -208.263506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.263506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.277278 (E_RNA)
where:
Base-Base interactions energy: -137.099
where: short stacking energy: -59.640
Base-Backbone interact. energy: -0.112
local terms energy: -71.066682
where:
bonds (distance) C4'-P energy: -13.681
bonds (distance) P-C4' energy: -17.799
flat angles C4'-P-C4' energy: -15.747
flat angles P-C4'-P energy: -10.870
tors. eta vs tors. theta energy: -12.970
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: 4, replica: 3
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -196.628165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.628165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.973297 (E_RNA)
where:
Base-Base interactions energy: -126.513
where: short stacking energy: -41.722
Base-Backbone interact. energy: -0.616
local terms energy: -69.844078
where:
bonds (distance) C4'-P energy: -17.755
bonds (distance) P-C4' energy: -18.622
flat angles C4'-P-C4' energy: -13.595
flat angles P-C4'-P energy: -10.196
tors. eta vs tors. theta energy: -9.678
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: 5, replica: 7
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -191.430706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.430706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.096695 (E_RNA)
where:
Base-Base interactions energy: -129.696
where: short stacking energy: -53.764
Base-Backbone interact. energy: -0.262
local terms energy: -63.162092
where:
bonds (distance) C4'-P energy: -7.463
bonds (distance) P-C4' energy: -18.339
flat angles C4'-P-C4' energy: -10.659
flat angles P-C4'-P energy: -10.435
tors. eta vs tors. theta energy: -16.266
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -181.231608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.231608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.193701 (E_RNA)
where:
Base-Base interactions energy: -117.240
where: short stacking energy: -49.835
Base-Backbone interact. energy: -0.342
local terms energy: -66.611641
where:
bonds (distance) C4'-P energy: -16.342
bonds (distance) P-C4' energy: -20.541
flat angles C4'-P-C4' energy: -9.984
flat angles P-C4'-P energy: -6.792
tors. eta vs tors. theta energy: -12.952
Dist. restrs. and SS energy: 2.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -147.333222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.333222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.354489 (E_RNA)
where:
Base-Base interactions energy: -98.414
where: short stacking energy: -35.452
Base-Backbone interact. energy: -0.426
local terms energy: -55.513896
where:
bonds (distance) C4'-P energy: -13.496
bonds (distance) P-C4' energy: -13.659
flat angles C4'-P-C4' energy: -10.937
flat angles P-C4'-P energy: -11.769
tors. eta vs tors. theta energy: -5.653
Dist. restrs. and SS energy: 7.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -115.083463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.083463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.636333 (E_RNA)
where:
Base-Base interactions energy: -83.763
where: short stacking energy: -32.346
Base-Backbone interact. energy: -0.278
local terms energy: -38.595036
where:
bonds (distance) C4'-P energy: -10.085
bonds (distance) P-C4' energy: -16.878
flat angles C4'-P-C4' energy: -4.389
flat angles P-C4'-P energy: -2.603
tors. eta vs tors. theta energy: -4.641
Dist. restrs. and SS energy: 7.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -237.299663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.299663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.626726 (E_RNA)
where:
Base-Base interactions energy: -162.768
where: short stacking energy: -74.114
Base-Backbone interact. energy: -0.188
local terms energy: -75.436088
where:
bonds (distance) C4'-P energy: -12.040
bonds (distance) P-C4' energy: -14.274
flat angles C4'-P-C4' energy: -17.555
flat angles P-C4'-P energy: -9.906
tors. eta vs tors. theta energy: -21.661
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -216.929046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.929046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.354999 (E_RNA)
where:
Base-Base interactions energy: -147.943
where: short stacking energy: -61.291
Base-Backbone interact. energy: 0.596
local terms energy: -70.008376
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -17.309
flat angles C4'-P-C4' energy: -14.513
flat angles P-C4'-P energy: -11.974
tors. eta vs tors. theta energy: -12.346
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: 3, replica: 1
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -209.562596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.562596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.593335 (E_RNA)
where:
Base-Base interactions energy: -138.972
where: short stacking energy: -51.730
Base-Backbone interact. energy: -0.753
local terms energy: -69.867822
where:
bonds (distance) C4'-P energy: -15.444
bonds (distance) P-C4' energy: -19.579
flat angles C4'-P-C4' energy: -13.663
flat angles P-C4'-P energy: -10.620
tors. eta vs tors. theta energy: -10.562
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: 3
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -189.976830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.976830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.553891 (E_RNA)
where:
Base-Base interactions energy: -130.546
where: short stacking energy: -48.032
Base-Backbone interact. energy: -0.405
local terms energy: -60.648292
where:
bonds (distance) C4'-P energy: -14.050
bonds (distance) P-C4' energy: -14.375
flat angles C4'-P-C4' energy: -12.235
flat angles P-C4'-P energy: -10.844
tors. eta vs tors. theta energy: -9.145
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -214.737758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.737758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.032289 (E_RNA)
where:
Base-Base interactions energy: -142.213
where: short stacking energy: -69.379
Base-Backbone interact. energy: -0.111
local terms energy: -72.708502
where:
bonds (distance) C4'-P energy: -16.203
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -12.751
flat angles P-C4'-P energy: -8.875
tors. eta vs tors. theta energy: -17.643
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: 6
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -186.304650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.304650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.521002 (E_RNA)
where:
Base-Base interactions energy: -127.229
where: short stacking energy: -51.776
Base-Backbone interact. energy: -0.304
local terms energy: -63.987905
where:
bonds (distance) C4'-P energy: -13.814
bonds (distance) P-C4' energy: -13.435
flat angles C4'-P-C4' energy: -14.962
flat angles P-C4'-P energy: -7.596
tors. eta vs tors. theta energy: -14.181
Dist. restrs. and SS energy: 5.216 (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: 2
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -147.310318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.310318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.717130 (E_RNA)
where:
Base-Base interactions energy: -95.958
where: short stacking energy: -39.370
Base-Backbone interact. energy: -0.319
local terms energy: -56.440149
where:
bonds (distance) C4'-P energy: -18.259
bonds (distance) P-C4' energy: -10.531
flat angles C4'-P-C4' energy: -14.763
flat angles P-C4'-P energy: -9.200
tors. eta vs tors. theta energy: -3.688
Dist. restrs. and SS energy: 5.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -105.763089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.763089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.915064 (E_RNA)
where:
Base-Base interactions energy: -62.808
where: short stacking energy: -17.668
Base-Backbone interact. energy: 0.357
local terms energy: -49.464301
where:
bonds (distance) C4'-P energy: -10.845
bonds (distance) P-C4' energy: -14.975
flat angles C4'-P-C4' energy: -8.354
flat angles P-C4'-P energy: -11.921
tors. eta vs tors. theta energy: -3.370
Dist. restrs. and SS energy: 6.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -239.591864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.591864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.941947 (E_RNA)
where:
Base-Base interactions energy: -155.562
where: short stacking energy: -71.332
Base-Backbone interact. energy: 1.689
local terms energy: -86.183391
where:
bonds (distance) C4'-P energy: -15.068
bonds (distance) P-C4' energy: -20.436
flat angles C4'-P-C4' energy: -15.767
flat angles P-C4'-P energy: -12.026
tors. eta vs tors. theta energy: -22.885
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -217.679407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.679407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.853558 (E_RNA)
where:
Base-Base interactions energy: -139.193
where: short stacking energy: -56.129
Base-Backbone interact. energy: -0.726
local terms energy: -77.934488
where:
bonds (distance) C4'-P energy: -14.037
bonds (distance) P-C4' energy: -17.896
flat angles C4'-P-C4' energy: -16.637
flat angles P-C4'-P energy: -14.373
tors. eta vs tors. theta energy: -14.992
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: 257
Temperature: 1.028571
Total energy: -210.851965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.851965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.100438 (E_RNA)
where:
Base-Base interactions energy: -138.475
where: short stacking energy: -57.398
Base-Backbone interact. energy: -0.595
local terms energy: -72.029970
where:
bonds (distance) C4'-P energy: -16.231
bonds (distance) P-C4' energy: -17.030
flat angles C4'-P-C4' energy: -15.228
flat angles P-C4'-P energy: -9.930
tors. eta vs tors. theta energy: -13.611
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: 4, replica: 3
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -203.104776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.104776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.725578 (E_RNA)
where:
Base-Base interactions energy: -136.097
where: short stacking energy: -51.481
Base-Backbone interact. energy: -0.280
local terms energy: -69.184434
where:
bonds (distance) C4'-P energy: -12.077
bonds (distance) P-C4' energy: -19.066
flat angles C4'-P-C4' energy: -16.036
flat angles P-C4'-P energy: -11.502
tors. eta vs tors. theta energy: -10.504
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -205.239298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.239298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.607858 (E_RNA)
where:
Base-Base interactions energy: -133.181
where: short stacking energy: -61.418
Base-Backbone interact. energy: -0.196
local terms energy: -72.230691
where:
bonds (distance) C4'-P energy: -12.609
bonds (distance) P-C4' energy: -18.833
flat angles C4'-P-C4' energy: -15.398
flat angles P-C4'-P energy: -9.542
tors. eta vs tors. theta energy: -15.849
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -184.477136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.477136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.909401 (E_RNA)
where:
Base-Base interactions energy: -128.479
where: short stacking energy: -45.941
Base-Backbone interact. energy: -0.535
local terms energy: -56.951806
where:
bonds (distance) C4'-P energy: -13.499
bonds (distance) P-C4' energy: -13.707
flat angles C4'-P-C4' energy: -14.009
flat angles P-C4'-P energy: -11.384
tors. eta vs tors. theta energy: -4.353
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -155.253130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.253130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.768387 (E_RNA)
where:
Base-Base interactions energy: -104.935
where: short stacking energy: -38.632
Base-Backbone interact. energy: -0.167
local terms energy: -56.666421
where:
bonds (distance) C4'-P energy: -13.500
bonds (distance) P-C4' energy: -15.812
flat angles C4'-P-C4' energy: -10.331
flat angles P-C4'-P energy: -8.417
tors. eta vs tors. theta energy: -8.606
Dist. restrs. and SS energy: 6.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -131.231700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.231700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.271915 (E_RNA)
where:
Base-Base interactions energy: -82.662
where: short stacking energy: -31.679
Base-Backbone interact. energy: -0.329
local terms energy: -60.280986
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -11.112
flat angles C4'-P-C4' energy: -15.979
flat angles P-C4'-P energy: -7.798
tors. eta vs tors. theta energy: -8.546
Dist. restrs. and SS energy: 12.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -236.366359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.366359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.511228 (E_RNA)
where:
Base-Base interactions energy: -158.192
where: short stacking energy: -69.640
Base-Backbone interact. energy: -0.263
local terms energy: -78.056062
where:
bonds (distance) C4'-P energy: -14.369
bonds (distance) P-C4' energy: -17.803
flat angles C4'-P-C4' energy: -13.691
flat angles P-C4'-P energy: -12.752
tors. eta vs tors. theta energy: -19.442
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: 8
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -221.459277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.459277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.521180 (E_RNA)
where:
Base-Base interactions energy: -142.933
where: short stacking energy: -55.919
Base-Backbone interact. energy: -0.434
local terms energy: -78.153695
where:
bonds (distance) C4'-P energy: -16.260
bonds (distance) P-C4' energy: -17.275
flat angles C4'-P-C4' energy: -18.199
flat angles P-C4'-P energy: -13.443
tors. eta vs tors. theta energy: -12.976
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -205.838312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.838312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.040407 (E_RNA)
where:
Base-Base interactions energy: -140.561
where: short stacking energy: -56.679
Base-Backbone interact. energy: -0.388
local terms energy: -70.345531
where:
bonds (distance) C4'-P energy: -16.521
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -12.843
flat angles P-C4'-P energy: -11.552
tors. eta vs tors. theta energy: -11.357
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.255 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -202.061277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.061277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.515189 (E_RNA)
where:
Base-Base interactions energy: -132.845
where: short stacking energy: -48.378
Base-Backbone interact. energy: -0.617
local terms energy: -69.052985
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -17.913
flat angles C4'-P-C4' energy: -12.761
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -12.176
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: 7
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -209.887066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.887066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.435380 (E_RNA)
where:
Base-Base interactions energy: -141.831
where: short stacking energy: -63.680
Base-Backbone interact. energy: -0.391
local terms energy: -68.408939
where:
bonds (distance) C4'-P energy: -14.392
bonds (distance) P-C4' energy: -11.606
flat angles C4'-P-C4' energy: -10.364
flat angles P-C4'-P energy: -12.126
tors. eta vs tors. theta energy: -19.921
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -190.016263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.016263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.904906 (E_RNA)
where:
Base-Base interactions energy: -122.915
where: short stacking energy: -54.499
Base-Backbone interact. energy: 0.121
local terms energy: -68.355025
where:
bonds (distance) C4'-P energy: -14.342
bonds (distance) P-C4' energy: -17.045
flat angles C4'-P-C4' energy: -16.255
flat angles P-C4'-P energy: -8.295
tors. eta vs tors. theta energy: -12.418
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -120.902429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.902429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.790471 (E_RNA)
where:
Base-Base interactions energy: -81.588
where: short stacking energy: -36.947
Base-Backbone interact. energy: -0.355
local terms energy: -53.847840
where:
bonds (distance) C4'-P energy: -16.930
bonds (distance) P-C4' energy: -6.797
flat angles C4'-P-C4' energy: -14.872
flat angles P-C4'-P energy: -8.881
tors. eta vs tors. theta energy: -6.367
Dist. restrs. and SS energy: 14.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -138.829831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.829831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.984928 (E_RNA)
where:
Base-Base interactions energy: -86.628
where: short stacking energy: -32.904
Base-Backbone interact. energy: -0.262
local terms energy: -58.094080
where:
bonds (distance) C4'-P energy: -13.912
bonds (distance) P-C4' energy: -17.410
flat angles C4'-P-C4' energy: -8.579
flat angles P-C4'-P energy: -9.319
tors. eta vs tors. theta energy: -8.874
Dist. restrs. and SS energy: 6.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -223.402504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.402504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.489373 (E_RNA)
where:
Base-Base interactions energy: -154.194
where: short stacking energy: -65.763
Base-Backbone interact. energy: -0.194
local terms energy: -69.102057
where:
bonds (distance) C4'-P energy: -13.339
bonds (distance) P-C4' energy: -14.494
flat angles C4'-P-C4' energy: -13.359
flat angles P-C4'-P energy: -8.312
tors. eta vs tors. theta energy: -19.598
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: 259
Temperature: 0.964286
Total energy: -209.506983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.506983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.314375 (E_RNA)
where:
Base-Base interactions energy: -140.394
where: short stacking energy: -54.894
Base-Backbone interact. energy: -0.061
local terms energy: -70.172120
where:
bonds (distance) C4'-P energy: -15.998
bonds (distance) P-C4' energy: -16.729
flat angles C4'-P-C4' energy: -13.978
flat angles P-C4'-P energy: -11.555
tors. eta vs tors. theta energy: -11.913
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -193.071021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.071021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.416894 (E_RNA)
where:
Base-Base interactions energy: -128.560
where: short stacking energy: -48.488
Base-Backbone interact. energy: -0.160
local terms energy: -66.202159
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -14.301
flat angles C4'-P-C4' energy: -16.182
flat angles P-C4'-P energy: -8.035
tors. eta vs tors. theta energy: -10.626
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -215.673456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.673456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.786669 (E_RNA)
where:
Base-Base interactions energy: -138.033
where: short stacking energy: -59.976
Base-Backbone interact. energy: -0.288
local terms energy: -77.466045
where:
bonds (distance) C4'-P energy: -14.496
bonds (distance) P-C4' energy: -16.152
flat angles C4'-P-C4' energy: -11.889
flat angles P-C4'-P energy: -13.189
tors. eta vs tors. theta energy: -21.740
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: 259
Temperature: 1.157143
Total energy: -209.846949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.846949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.005100 (E_RNA)
where:
Base-Base interactions energy: -136.715
where: short stacking energy: -54.573
Base-Backbone interact. energy: -0.500
local terms energy: -72.790432
where:
bonds (distance) C4'-P energy: -16.065
bonds (distance) P-C4' energy: -19.460
flat angles C4'-P-C4' energy: -17.958
flat angles P-C4'-P energy: -8.448
tors. eta vs tors. theta energy: -10.860
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: 6
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -193.046335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.046335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.242442 (E_RNA)
where:
Base-Base interactions energy: -127.857
where: short stacking energy: -51.819
Base-Backbone interact. energy: -0.515
local terms energy: -65.869887
where:
bonds (distance) C4'-P energy: -13.998
bonds (distance) P-C4' energy: -16.279
flat angles C4'-P-C4' energy: -13.068
flat angles P-C4'-P energy: -9.514
tors. eta vs tors. theta energy: -13.011
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -150.274778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.274778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.653622 (E_RNA)
where:
Base-Base interactions energy: -93.579
where: short stacking energy: -31.382
Base-Backbone interact. energy: -0.387
local terms energy: -58.687263
where:
bonds (distance) C4'-P energy: -12.062
bonds (distance) P-C4' energy: -16.708
flat angles C4'-P-C4' energy: -12.284
flat angles P-C4'-P energy: -11.963
tors. eta vs tors. theta energy: -5.670
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -140.877629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.877629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.895057 (E_RNA)
where:
Base-Base interactions energy: -81.747
where: short stacking energy: -30.506
Base-Backbone interact. energy: -0.413
local terms energy: -63.735133
where:
bonds (distance) C4'-P energy: -16.446
bonds (distance) P-C4' energy: -13.080
flat angles C4'-P-C4' energy: -16.705
flat angles P-C4'-P energy: -7.738
tors. eta vs tors. theta energy: -9.766
Dist. restrs. and SS energy: 5.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -230.136839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.136839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.247852 (E_RNA)
where:
Base-Base interactions energy: -146.447
where: short stacking energy: -64.069
Base-Backbone interact. energy: -0.224
local terms energy: -83.577045
where:
bonds (distance) C4'-P energy: -16.629
bonds (distance) P-C4' energy: -20.200
flat angles C4'-P-C4' energy: -14.540
flat angles P-C4'-P energy: -14.478
tors. eta vs tors. theta energy: -17.730
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -216.090564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.090564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.376319 (E_RNA)
where:
Base-Base interactions energy: -143.905
where: short stacking energy: -58.111
Base-Backbone interact. energy: 0.692
local terms energy: -73.162555
where:
bonds (distance) C4'-P energy: -15.755
bonds (distance) P-C4' energy: -15.166
flat angles C4'-P-C4' energy: -16.186
flat angles P-C4'-P energy: -14.325
tors. eta vs tors. theta energy: -11.731
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: 3, replica: 7
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -220.095893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.095893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.206435 (E_RNA)
where:
Base-Base interactions energy: -148.965
where: short stacking energy: -63.581
Base-Backbone interact. energy: 1.052
local terms energy: -73.748282
where:
bonds (distance) C4'-P energy: -12.154
bonds (distance) P-C4' energy: -17.059
flat angles C4'-P-C4' energy: -16.572
flat angles P-C4'-P energy: -8.560
tors. eta vs tors. theta energy: -19.404
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -192.155834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.155834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.822178 (E_RNA)
where:
Base-Base interactions energy: -133.613
where: short stacking energy: -50.775
Base-Backbone interact. energy: -0.215
local terms energy: -58.994222
where:
bonds (distance) C4'-P energy: -9.120
bonds (distance) P-C4' energy: -16.200
flat angles C4'-P-C4' energy: -16.038
flat angles P-C4'-P energy: -9.622
tors. eta vs tors. theta energy: -8.015
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -204.188824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.188824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.270670 (E_RNA)
where:
Base-Base interactions energy: -138.712
where: short stacking energy: -55.453
Base-Backbone interact. energy: -0.855
local terms energy: -66.469433
where:
bonds (distance) C4'-P energy: -12.882
bonds (distance) P-C4' energy: -10.681
flat angles C4'-P-C4' energy: -16.551
flat angles P-C4'-P energy: -12.500
tors. eta vs tors. theta energy: -13.855
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -171.616075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.616075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.001285 (E_RNA)
where:
Base-Base interactions energy: -121.191
where: short stacking energy: -42.903
Base-Backbone interact. energy: -0.261
local terms energy: -50.813928
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -11.265
flat angles C4'-P-C4' energy: -4.498
flat angles P-C4'-P energy: -12.170
tors. eta vs tors. theta energy: -7.757
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -124.422292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.422292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.659594 (E_RNA)
where:
Base-Base interactions energy: -79.109
where: short stacking energy: -25.164
Base-Backbone interact. energy: -1.105
local terms energy: -47.445607
where:
bonds (distance) C4'-P energy: -12.249
bonds (distance) P-C4' energy: -13.209
flat angles C4'-P-C4' energy: -12.744
flat angles P-C4'-P energy: -7.155
tors. eta vs tors. theta energy: -2.089
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: 8, replica: 5
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -152.153979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.153979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.304457 (E_RNA)
where:
Base-Base interactions energy: -96.358
where: short stacking energy: -33.691
Base-Backbone interact. energy: -0.213
local terms energy: -59.140040
where:
bonds (distance) C4'-P energy: -14.480
bonds (distance) P-C4' energy: -14.667
flat angles C4'-P-C4' energy: -16.490
flat angles P-C4'-P energy: -5.361
tors. eta vs tors. theta energy: -8.142
Dist. restrs. and SS energy: 3.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -240.886094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.886094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.100487 (E_RNA)
where:
Base-Base interactions energy: -156.066
where: short stacking energy: -69.646
Base-Backbone interact. energy: -0.222
local terms energy: -85.975571
where:
bonds (distance) C4'-P energy: -18.002
bonds (distance) P-C4' energy: -18.254
flat angles C4'-P-C4' energy: -19.573
flat angles P-C4'-P energy: -12.156
tors. eta vs tors. theta energy: -17.991
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -227.679829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.679829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.772310 (E_RNA)
where:
Base-Base interactions energy: -151.698
where: short stacking energy: -67.209
Base-Backbone interact. energy: -0.168
local terms energy: -76.928344
where:
bonds (distance) C4'-P energy: -16.293
bonds (distance) P-C4' energy: -19.020
flat angles C4'-P-C4' energy: -13.657
flat angles P-C4'-P energy: -9.557
tors. eta vs tors. theta energy: -18.402
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -206.516666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.516666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.649225 (E_RNA)
where:
Base-Base interactions energy: -135.658
where: short stacking energy: -52.234
Base-Backbone interact. energy: -0.251
local terms energy: -70.739456
where:
bonds (distance) C4'-P energy: -13.087
bonds (distance) P-C4' energy: -12.291
flat angles C4'-P-C4' energy: -17.716
flat angles P-C4'-P energy: -11.264
tors. eta vs tors. theta energy: -16.381
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: 1
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -199.247823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.247823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.508701 (E_RNA)
where:
Base-Base interactions energy: -130.799
where: short stacking energy: -52.847
Base-Backbone interact. energy: -0.578
local terms energy: -68.205380
where:
bonds (distance) C4'-P energy: -11.127
bonds (distance) P-C4' energy: -15.487
flat angles C4'-P-C4' energy: -17.345
flat angles P-C4'-P energy: -14.552
tors. eta vs tors. theta energy: -9.694
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -176.603563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.603563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.549835 (E_RNA)
where:
Base-Base interactions energy: -121.036
where: short stacking energy: -46.814
Base-Backbone interact. energy: 2.139
local terms energy: -65.652424
where:
bonds (distance) C4'-P energy: -16.178
bonds (distance) P-C4' energy: -15.936
flat angles C4'-P-C4' energy: -15.672
flat angles P-C4'-P energy: -8.303
tors. eta vs tors. theta energy: -9.564
Dist. restrs. and SS energy: 7.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -192.083749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.083749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.751123 (E_RNA)
where:
Base-Base interactions energy: -132.776
where: short stacking energy: -49.573
Base-Backbone interact. energy: -0.344
local terms energy: -59.865235
where:
bonds (distance) C4'-P energy: -13.557
bonds (distance) P-C4' energy: -18.435
flat angles C4'-P-C4' energy: -11.750
flat angles P-C4'-P energy: -3.888
tors. eta vs tors. theta energy: -12.235
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -105.019412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.019412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.135980 (E_RNA)
where:
Base-Base interactions energy: -60.757
where: short stacking energy: -23.029
Base-Backbone interact. energy: -0.872
local terms energy: -49.507758
where:
bonds (distance) C4'-P energy: -12.700
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -10.248
flat angles P-C4'-P energy: -9.419
tors. eta vs tors. theta energy: 2.156
Dist. restrs. and SS energy: 6.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -149.238948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.238948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.829639 (E_RNA)
where:
Base-Base interactions energy: -100.212
where: short stacking energy: -38.112
Base-Backbone interact. energy: -0.138
local terms energy: -49.479938
where:
bonds (distance) C4'-P energy: -9.674
bonds (distance) P-C4' energy: -13.624
flat angles C4'-P-C4' energy: -15.428
flat angles P-C4'-P energy: -1.723
tors. eta vs tors. theta energy: -9.031
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: 7
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -222.490433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.490433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.153036 (E_RNA)
where:
Base-Base interactions energy: -145.675
where: short stacking energy: -70.788
Base-Backbone interact. energy: 0.548
local terms energy: -81.095930
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -15.632
flat angles C4'-P-C4' energy: -17.465
flat angles P-C4'-P energy: -9.669
tors. eta vs tors. theta energy: -21.368
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.070 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -238.233029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.233029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.945535 (E_RNA)
where:
Base-Base interactions energy: -159.348
where: short stacking energy: -74.083
Base-Backbone interact. energy: -0.289
local terms energy: -79.773084
where:
bonds (distance) C4'-P energy: -16.873
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -15.910
flat angles P-C4'-P energy: -9.997
tors. eta vs tors. theta energy: -18.217
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -215.155340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.155340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.328577 (E_RNA)
where:
Base-Base interactions energy: -140.243
where: short stacking energy: -54.116
Base-Backbone interact. energy: -0.389
local terms energy: -74.696868
where:
bonds (distance) C4'-P energy: -15.072
bonds (distance) P-C4' energy: -15.793
flat angles C4'-P-C4' energy: -17.506
flat angles P-C4'-P energy: -11.837
tors. eta vs tors. theta energy: -14.489
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: 1
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -198.443035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.443035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.970242 (E_RNA)
where:
Base-Base interactions energy: -140.416
where: short stacking energy: -49.801
Base-Backbone interact. energy: -0.627
local terms energy: -57.926811
where:
bonds (distance) C4'-P energy: -10.813
bonds (distance) P-C4' energy: -8.025
flat angles C4'-P-C4' energy: -15.156
flat angles P-C4'-P energy: -12.092
tors. eta vs tors. theta energy: -11.840
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -202.139788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.139788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.566714 (E_RNA)
where:
Base-Base interactions energy: -133.563
where: short stacking energy: -55.289
Base-Backbone interact. energy: -0.295
local terms energy: -69.051960
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -16.711
flat angles C4'-P-C4' energy: -13.676
flat angles P-C4'-P energy: -8.596
tors. eta vs tors. theta energy: -13.106
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -168.339494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.339494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.134848 (E_RNA)
where:
Base-Base interactions energy: -113.182
where: short stacking energy: -44.703
Base-Backbone interact. energy: 1.529
local terms energy: -59.481944
where:
bonds (distance) C4'-P energy: -13.883
bonds (distance) P-C4' energy: -14.706
flat angles C4'-P-C4' energy: -13.228
flat angles P-C4'-P energy: -7.570
tors. eta vs tors. theta energy: -10.095
Dist. restrs. and SS energy: 2.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -151.472973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.472973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.232320 (E_RNA)
where:
Base-Base interactions energy: -115.873
where: short stacking energy: -41.066
Base-Backbone interact. energy: -0.818
local terms energy: -36.541160
where:
bonds (distance) C4'-P energy: -8.988
bonds (distance) P-C4' energy: -8.984
flat angles C4'-P-C4' energy: -7.433
flat angles P-C4'-P energy: -9.348
tors. eta vs tors. theta energy: -1.789
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: 8, replica: 2
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -99.019155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.019155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.625281 (E_RNA)
where:
Base-Base interactions energy: -52.822
where: short stacking energy: -19.719
Base-Backbone interact. energy: -0.385
local terms energy: -53.418683
where:
bonds (distance) C4'-P energy: -13.933
bonds (distance) P-C4' energy: -13.206
flat angles C4'-P-C4' energy: -14.309
flat angles P-C4'-P energy: -5.992
tors. eta vs tors. theta energy: -5.978
Dist. restrs. and SS energy: 7.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -225.916996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.916996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.529255 (E_RNA)
where:
Base-Base interactions energy: -147.399
where: short stacking energy: -61.130
Base-Backbone interact. energy: -0.430
local terms energy: -81.704975
where:
bonds (distance) C4'-P energy: -17.771
bonds (distance) P-C4' energy: -15.644
flat angles C4'-P-C4' energy: -16.502
flat angles P-C4'-P energy: -12.251
tors. eta vs tors. theta energy: -19.538
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.005 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -236.002278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.002278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.206556 (E_RNA)
where:
Base-Base interactions energy: -149.959
where: short stacking energy: -70.298
Base-Backbone interact. energy: -0.001
local terms energy: -86.467538
where:
bonds (distance) C4'-P energy: -13.265
bonds (distance) P-C4' energy: -20.395
flat angles C4'-P-C4' energy: -17.063
flat angles P-C4'-P energy: -13.806
tors. eta vs tors. theta energy: -21.940
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -207.468966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.468966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.768820 (E_RNA)
where:
Base-Base interactions energy: -142.299
where: short stacking energy: -56.263
Base-Backbone interact. energy: 0.351
local terms energy: -66.023177
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -12.384
flat angles P-C4'-P energy: -9.499
tors. eta vs tors. theta energy: -9.859
Dist. restrs. and SS energy: 0.300 (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: 1
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -201.301126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.301126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.175332 (E_RNA)
where:
Base-Base interactions energy: -127.875
where: short stacking energy: -50.987
Base-Backbone interact. energy: 1.526
local terms energy: -75.826315
where:
bonds (distance) C4'-P energy: -13.077
bonds (distance) P-C4' energy: -17.636
flat angles C4'-P-C4' energy: -18.142
flat angles P-C4'-P energy: -14.164
tors. eta vs tors. theta energy: -12.807
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -191.785026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.785026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.332341 (E_RNA)
where:
Base-Base interactions energy: -128.884
where: short stacking energy: -46.651
Base-Backbone interact. energy: 1.068
local terms energy: -66.436847
where:
bonds (distance) C4'-P energy: -11.367
bonds (distance) P-C4' energy: -18.588
flat angles C4'-P-C4' energy: -10.867
flat angles P-C4'-P energy: -14.476
tors. eta vs tors. theta energy: -11.139
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -166.704108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.704108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.129813 (E_RNA)
where:
Base-Base interactions energy: -112.989
where: short stacking energy: -39.351
Base-Backbone interact. energy: 0.476
local terms energy: -56.517829
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -12.823
flat angles C4'-P-C4' energy: -9.516
flat angles P-C4'-P energy: -6.409
tors. eta vs tors. theta energy: -10.335
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -165.614420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.614420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.720844 (E_RNA)
where:
Base-Base interactions energy: -110.964
where: short stacking energy: -45.989
Base-Backbone interact. energy: -0.940
local terms energy: -55.816829
where:
bonds (distance) C4'-P energy: -12.526
bonds (distance) P-C4' energy: -8.917
flat angles C4'-P-C4' energy: -13.788
flat angles P-C4'-P energy: -11.721
tors. eta vs tors. theta energy: -8.865
Dist. restrs. and SS energy: 2.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -105.092589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.092589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.270357 (E_RNA)
where:
Base-Base interactions energy: -69.074
where: short stacking energy: -28.917
Base-Backbone interact. energy: -0.258
local terms energy: -47.938415
where:
bonds (distance) C4'-P energy: -10.812
bonds (distance) P-C4' energy: -15.955
flat angles C4'-P-C4' energy: -12.794
flat angles P-C4'-P energy: -2.257
tors. eta vs tors. theta energy: -6.120
Dist. restrs. and SS energy: 12.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -241.849168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.849168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.301717 (E_RNA)
where:
Base-Base interactions energy: -157.544
where: short stacking energy: -68.947
Base-Backbone interact. energy: 0.337
local terms energy: -85.851010
where:
bonds (distance) C4'-P energy: -15.313
bonds (distance) P-C4' energy: -17.067
flat angles C4'-P-C4' energy: -18.181
flat angles P-C4'-P energy: -14.546
tors. eta vs tors. theta energy: -20.745
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -233.299594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.299594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.455165 (E_RNA)
where:
Base-Base interactions energy: -147.428
where: short stacking energy: -63.218
Base-Backbone interact. energy: 0.995
local terms energy: -87.021957
where:
bonds (distance) C4'-P energy: -16.653
bonds (distance) P-C4' energy: -20.201
flat angles C4'-P-C4' energy: -15.515
flat angles P-C4'-P energy: -14.818
tors. eta vs tors. theta energy: -19.833
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: 8
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -211.334834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.334834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.530985 (E_RNA)
where:
Base-Base interactions energy: -133.812
where: short stacking energy: -50.588
Base-Backbone interact. energy: -0.696
local terms energy: -77.023317
where:
bonds (distance) C4'-P energy: -16.665
bonds (distance) P-C4' energy: -15.862
flat angles C4'-P-C4' energy: -15.806
flat angles P-C4'-P energy: -13.601
tors. eta vs tors. theta energy: -15.090
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: 1
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -199.058944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.058944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.453080 (E_RNA)
where:
Base-Base interactions energy: -131.078
where: short stacking energy: -51.624
Base-Backbone interact. energy: -0.410
local terms energy: -67.964875
where:
bonds (distance) C4'-P energy: -16.520
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -15.071
flat angles P-C4'-P energy: -8.023
tors. eta vs tors. theta energy: -8.353
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: 264
Temperature: 1.157143
Total energy: -188.598607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.598607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.949993 (E_RNA)
where:
Base-Base interactions energy: -132.551
where: short stacking energy: -52.488
Base-Backbone interact. energy: -0.166
local terms energy: -57.586902
where:
bonds (distance) C4'-P energy: -13.845
bonds (distance) P-C4' energy: -15.835
flat angles C4'-P-C4' energy: -8.062
flat angles P-C4'-P energy: -7.008
tors. eta vs tors. theta energy: -12.836
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -178.783614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.783614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.607012 (E_RNA)
where:
Base-Base interactions energy: -116.432
where: short stacking energy: -39.850
Base-Backbone interact. energy: -1.101
local terms energy: -63.074058
where:
bonds (distance) C4'-P energy: -13.263
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -17.339
flat angles P-C4'-P energy: -9.141
tors. eta vs tors. theta energy: -5.355
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -156.308238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.308238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.660351 (E_RNA)
where:
Base-Base interactions energy: -100.596
where: short stacking energy: -32.984
Base-Backbone interact. energy: -1.208
local terms energy: -56.073510
where:
bonds (distance) C4'-P energy: -11.156
bonds (distance) P-C4' energy: -17.510
flat angles C4'-P-C4' energy: -11.463
flat angles P-C4'-P energy: -7.584
tors. eta vs tors. theta energy: -8.361
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -121.596617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.596617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.118014 (E_RNA)
where:
Base-Base interactions energy: -70.100
where: short stacking energy: -37.444
Base-Backbone interact. energy: 4.057
local terms energy: -63.074863
where:
bonds (distance) C4'-P energy: -10.791
bonds (distance) P-C4' energy: -14.305
flat angles C4'-P-C4' energy: -16.027
flat angles P-C4'-P energy: -10.664
tors. eta vs tors. theta energy: -11.288
Dist. restrs. and SS energy: 7.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -245.044884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.044884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.616060 (E_RNA)
where:
Base-Base interactions energy: -164.181
where: short stacking energy: -75.551
Base-Backbone interact. energy: 0.076
local terms energy: -81.510662
where:
bonds (distance) C4'-P energy: -14.299
bonds (distance) P-C4' energy: -15.697
flat angles C4'-P-C4' energy: -17.397
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -22.821
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: 4
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -231.882011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.882011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.209480 (E_RNA)
where:
Base-Base interactions energy: -148.710
where: short stacking energy: -68.303
Base-Backbone interact. energy: 0.938
local terms energy: -84.849046
where:
bonds (distance) C4'-P energy: -15.676
bonds (distance) P-C4' energy: -19.462
flat angles C4'-P-C4' energy: -19.403
flat angles P-C4'-P energy: -11.139
tors. eta vs tors. theta energy: -19.168
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -211.090245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.090245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.105872 (E_RNA)
where:
Base-Base interactions energy: -141.596
where: short stacking energy: -56.276
Base-Backbone interact. energy: -0.442
local terms energy: -69.067545
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -17.438
flat angles C4'-P-C4' energy: -14.925
flat angles P-C4'-P energy: -8.202
tors. eta vs tors. theta energy: -13.440
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: 4, replica: 1
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -202.608859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.608859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.351270 (E_RNA)
where:
Base-Base interactions energy: -134.400
where: short stacking energy: -54.277
Base-Backbone interact. energy: -0.528
local terms energy: -68.962683
where:
bonds (distance) C4'-P energy: -19.738
bonds (distance) P-C4' energy: -15.725
flat angles C4'-P-C4' energy: -10.953
flat angles P-C4'-P energy: -9.010
tors. eta vs tors. theta energy: -13.537
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -191.190635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.190635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.529196 (E_RNA)
where:
Base-Base interactions energy: -126.011
where: short stacking energy: -44.664
Base-Backbone interact. energy: -0.940
local terms energy: -66.225802
where:
bonds (distance) C4'-P energy: -18.793
bonds (distance) P-C4' energy: -16.380
flat angles C4'-P-C4' energy: -11.307
flat angles P-C4'-P energy: -9.709
tors. eta vs tors. theta energy: -10.037
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -188.373287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.373287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.898607 (E_RNA)
where:
Base-Base interactions energy: -116.269
where: short stacking energy: -43.840
Base-Backbone interact. energy: -1.458
local terms energy: -71.170944
where:
bonds (distance) C4'-P energy: -16.473
bonds (distance) P-C4' energy: -16.422
flat angles C4'-P-C4' energy: -14.965
flat angles P-C4'-P energy: -10.720
tors. eta vs tors. theta energy: -12.592
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: 7, replica: 3
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -186.952690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.952690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.739648 (E_RNA)
where:
Base-Base interactions energy: -130.059
where: short stacking energy: -45.494
Base-Backbone interact. energy: -0.274
local terms energy: -58.407391
where:
bonds (distance) C4'-P energy: -11.395
bonds (distance) P-C4' energy: -18.274
flat angles C4'-P-C4' energy: -7.657
flat angles P-C4'-P energy: -9.253
tors. eta vs tors. theta energy: -11.827
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -119.892981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.892981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.507247 (E_RNA)
where:
Base-Base interactions energy: -69.126
where: short stacking energy: -31.199
Base-Backbone interact. energy: -0.539
local terms energy: -59.841565
where:
bonds (distance) C4'-P energy: -16.156
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -9.735
flat angles P-C4'-P energy: -8.744
tors. eta vs tors. theta energy: -9.640
Dist. restrs. and SS energy: 9.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -247.306911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.306911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.861501 (E_RNA)
where:
Base-Base interactions energy: -165.053
where: short stacking energy: -71.541
Base-Backbone interact. energy: -0.166
local terms energy: -82.643160
where:
bonds (distance) C4'-P energy: -15.301
bonds (distance) P-C4' energy: -15.632
flat angles C4'-P-C4' energy: -16.677
flat angles P-C4'-P energy: -10.662
tors. eta vs tors. theta energy: -24.372
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: 2, replica: 4
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -237.657981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.657981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.800697 (E_RNA)
where:
Base-Base interactions energy: -153.391
where: short stacking energy: -70.611
Base-Backbone interact. energy: -0.655
local terms energy: -83.754454
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -16.583
flat angles C4'-P-C4' energy: -18.483
flat angles P-C4'-P energy: -11.623
tors. eta vs tors. theta energy: -20.058
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: 3, replica: 8
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -214.042802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.042802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.447092 (E_RNA)
where:
Base-Base interactions energy: -134.604
where: short stacking energy: -53.826
Base-Backbone interact. energy: 3.209
local terms energy: -83.053016
where:
bonds (distance) C4'-P energy: -18.321
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -18.065
flat angles P-C4'-P energy: -15.990
tors. eta vs tors. theta energy: -9.846
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: 1
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -195.272424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.272424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.776606 (E_RNA)
where:
Base-Base interactions energy: -134.737
where: short stacking energy: -45.911
Base-Backbone interact. energy: -0.767
local terms energy: -60.273194
where:
bonds (distance) C4'-P energy: -9.153
bonds (distance) P-C4' energy: -16.624
flat angles C4'-P-C4' energy: -16.775
flat angles P-C4'-P energy: -8.327
tors. eta vs tors. theta energy: -9.395
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: 5, replica: 5
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -184.586392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.586392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.798476 (E_RNA)
where:
Base-Base interactions energy: -122.898
where: short stacking energy: -43.705
Base-Backbone interact. energy: -1.784
local terms energy: -61.436571
where:
bonds (distance) C4'-P energy: -15.547
bonds (distance) P-C4' energy: -16.573
flat angles C4'-P-C4' energy: -12.879
flat angles P-C4'-P energy: -10.670
tors. eta vs tors. theta energy: -5.768
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -199.120656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.120656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.731531 (E_RNA)
where:
Base-Base interactions energy: -130.894
where: short stacking energy: -53.426
Base-Backbone interact. energy: -0.467
local terms energy: -69.247497
where:
bonds (distance) C4'-P energy: -13.619
bonds (distance) P-C4' energy: -17.499
flat angles C4'-P-C4' energy: -15.333
flat angles P-C4'-P energy: -11.942
tors. eta vs tors. theta energy: -10.855
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -173.054641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.054641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.359458 (E_RNA)
where:
Base-Base interactions energy: -120.401
where: short stacking energy: -39.806
Base-Backbone interact. energy: 0.784
local terms energy: -53.742269
where:
bonds (distance) C4'-P energy: -18.447
bonds (distance) P-C4' energy: -9.561
flat angles C4'-P-C4' energy: -8.932
flat angles P-C4'-P energy: -5.242
tors. eta vs tors. theta energy: -11.560
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: 8, replica: 2
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -98.725713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.725713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.845037 (E_RNA)
where:
Base-Base interactions energy: -59.013
where: short stacking energy: -20.748
Base-Backbone interact. energy: -1.547
local terms energy: -47.285364
where:
bonds (distance) C4'-P energy: -14.371
bonds (distance) P-C4' energy: -18.569
flat angles C4'-P-C4' energy: -8.050
flat angles P-C4'-P energy: -3.573
tors. eta vs tors. theta energy: -2.721
Dist. restrs. and SS energy: 9.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -234.663379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.663379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.138703 (E_RNA)
where:
Base-Base interactions energy: -156.792
where: short stacking energy: -71.378
Base-Backbone interact. energy: -0.303
local terms energy: -78.043715
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -11.973
flat angles C4'-P-C4' energy: -17.833
flat angles P-C4'-P energy: -9.686
tors. eta vs tors. theta energy: -21.534
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: 2, replica: 4
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -232.031090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.031090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.817176 (E_RNA)
where:
Base-Base interactions energy: -156.609
where: short stacking energy: -67.707
Base-Backbone interact. energy: -0.376
local terms energy: -76.099924
where:
bonds (distance) C4'-P energy: -10.264
bonds (distance) P-C4' energy: -18.336
flat angles C4'-P-C4' energy: -19.098
flat angles P-C4'-P energy: -8.896
tors. eta vs tors. theta energy: -19.505
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -212.643406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.643406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.865630 (E_RNA)
where:
Base-Base interactions energy: -135.370
where: short stacking energy: -50.753
Base-Backbone interact. energy: -0.640
local terms energy: -77.077056
where:
bonds (distance) C4'-P energy: -11.863
bonds (distance) P-C4' energy: -16.798
flat angles C4'-P-C4' energy: -20.890
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -13.019
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -190.440682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.440682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.914667 (E_RNA)
where:
Base-Base interactions energy: -125.652
where: short stacking energy: -49.250
Base-Backbone interact. energy: -1.130
local terms energy: -64.132406
where:
bonds (distance) C4'-P energy: -14.442
bonds (distance) P-C4' energy: -17.782
flat angles C4'-P-C4' energy: -10.779
flat angles P-C4'-P energy: -7.027
tors. eta vs tors. theta energy: -14.102
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: 5, replica: 1
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -187.978341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.978341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.281855 (E_RNA)
where:
Base-Base interactions energy: -121.776
where: short stacking energy: -43.754
Base-Backbone interact. energy: -0.644
local terms energy: -65.862440
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -18.718
flat angles C4'-P-C4' energy: -12.718
flat angles P-C4'-P energy: -10.294
tors. eta vs tors. theta energy: -8.192
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -186.113106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.113106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.796924 (E_RNA)
where:
Base-Base interactions energy: -123.190
where: short stacking energy: -47.636
Base-Backbone interact. energy: -0.588
local terms energy: -64.030962
where:
bonds (distance) C4'-P energy: -16.727
bonds (distance) P-C4' energy: -16.037
flat angles C4'-P-C4' energy: -12.737
flat angles P-C4'-P energy: -4.989
tors. eta vs tors. theta energy: -13.541
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -191.317969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.317969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.661833 (E_RNA)
where:
Base-Base interactions energy: -123.505
where: short stacking energy: -49.011
Base-Backbone interact. energy: -0.355
local terms energy: -67.801306
where:
bonds (distance) C4'-P energy: -14.310
bonds (distance) P-C4' energy: -13.380
flat angles C4'-P-C4' energy: -15.226
flat angles P-C4'-P energy: -14.600
tors. eta vs tors. theta energy: -10.285
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: 8, replica: 2
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -121.359795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.359795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.629247 (E_RNA)
where:
Base-Base interactions energy: -78.062
where: short stacking energy: -28.106
Base-Backbone interact. energy: -1.045
local terms energy: -48.522756
where:
bonds (distance) C4'-P energy: -12.794
bonds (distance) P-C4' energy: -8.169
flat angles C4'-P-C4' energy: -14.776
flat angles P-C4'-P energy: -7.844
tors. eta vs tors. theta energy: -4.940
Dist. restrs. and SS energy: 6.269 (S_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: 268
Temperature: 0.900000
Total energy: -238.333587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.333587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.407630 (E_RNA)
where:
Base-Base interactions energy: -158.010
where: short stacking energy: -69.323
Base-Backbone interact. energy: -0.432
local terms energy: -80.048239
where:
bonds (distance) C4'-P energy: -19.078
bonds (distance) P-C4' energy: -15.371
flat angles C4'-P-C4' energy: -13.962
flat angles P-C4'-P energy: -12.751
tors. eta vs tors. theta energy: -18.887
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -237.998253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.998253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.488823 (E_RNA)
where:
Base-Base interactions energy: -152.744
where: short stacking energy: -68.782
Base-Backbone interact. energy: -0.308
local terms energy: -85.436227
where:
bonds (distance) C4'-P energy: -14.189
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -17.517
flat angles P-C4'-P energy: -14.181
tors. eta vs tors. theta energy: -20.452
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: 3, replica: 8
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -222.938399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.938399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.030295 (E_RNA)
where:
Base-Base interactions energy: -152.598
where: short stacking energy: -63.396
Base-Backbone interact. energy: -0.441
local terms energy: -71.902010
where:
bonds (distance) C4'-P energy: -16.318
bonds (distance) P-C4' energy: -15.892
flat angles C4'-P-C4' energy: -19.472
flat angles P-C4'-P energy: -6.567
tors. eta vs tors. theta energy: -13.653
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -177.762281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.762281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.347447 (E_RNA)
where:
Base-Base interactions energy: -111.653
where: short stacking energy: -46.471
Base-Backbone interact. energy: -1.167
local terms energy: -67.527741
where:
bonds (distance) C4'-P energy: -14.079
bonds (distance) P-C4' energy: -17.838
flat angles C4'-P-C4' energy: -14.471
flat angles P-C4'-P energy: -10.735
tors. eta vs tors. theta energy: -10.404
Dist. restrs. and SS energy: 2.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -200.161326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.161326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.692514 (E_RNA)
where:
Base-Base interactions energy: -135.736
where: short stacking energy: -55.661
Base-Backbone interact. energy: 1.092
local terms energy: -66.049299
where:
bonds (distance) C4'-P energy: -12.159
bonds (distance) P-C4' energy: -17.663
flat angles C4'-P-C4' energy: -15.864
flat angles P-C4'-P energy: -9.349
tors. eta vs tors. theta energy: -11.014
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -181.268148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.268148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.484902 (E_RNA)
where:
Base-Base interactions energy: -123.324
where: short stacking energy: -44.456
Base-Backbone interact. energy: -0.854
local terms energy: -57.306785
where:
bonds (distance) C4'-P energy: -12.203
bonds (distance) P-C4' energy: -16.125
flat angles C4'-P-C4' energy: -14.136
flat angles P-C4'-P energy: -2.005
tors. eta vs tors. theta energy: -12.839
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: 7, replica: 2
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -125.370199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.370199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.510024 (E_RNA)
where:
Base-Base interactions energy: -72.377
where: short stacking energy: -22.148
Base-Backbone interact. energy: -0.423
local terms energy: -56.710006
where:
bonds (distance) C4'-P energy: -15.685
bonds (distance) P-C4' energy: -17.340
flat angles C4'-P-C4' energy: -14.931
flat angles P-C4'-P energy: -4.748
tors. eta vs tors. theta energy: -4.006
Dist. restrs. and SS energy: 4.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -162.389823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.389823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.047803 (E_RNA)
where:
Base-Base interactions energy: -101.593
where: short stacking energy: -36.356
Base-Backbone interact. energy: -0.611
local terms energy: -65.844201
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -9.744
flat angles P-C4'-P energy: -12.386
tors. eta vs tors. theta energy: -9.259
Dist. restrs. and SS energy: 5.658 (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: 4
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -230.761706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.761706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.761706 (E_RNA)
where:
Base-Base interactions energy: -147.834
where: short stacking energy: -62.369
Base-Backbone interact. energy: -0.359
local terms energy: -82.568719
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -19.319
flat angles C4'-P-C4' energy: -19.937
flat angles P-C4'-P energy: -9.377
tors. eta vs tors. theta energy: -17.203
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: 269
Temperature: 0.964286
Total energy: -235.797553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.797553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.163009 (E_RNA)
where:
Base-Base interactions energy: -156.057
where: short stacking energy: -67.839
Base-Backbone interact. energy: 0.991
local terms energy: -81.174469
where:
bonds (distance) C4'-P energy: -14.873
bonds (distance) P-C4' energy: -17.166
flat angles C4'-P-C4' energy: -17.806
flat angles P-C4'-P energy: -12.477
tors. eta vs tors. theta energy: -18.852
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -214.590534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.590534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.810540 (E_RNA)
where:
Base-Base interactions energy: -151.257
where: short stacking energy: -65.190
Base-Backbone interact. energy: -0.365
local terms energy: -63.913985
where:
bonds (distance) C4'-P energy: -17.002
bonds (distance) P-C4' energy: -14.428
flat angles C4'-P-C4' energy: -10.318
flat angles P-C4'-P energy: -8.073
tors. eta vs tors. theta energy: -14.094
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -189.784064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.784064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.029416 (E_RNA)
where:
Base-Base interactions energy: -133.751
where: short stacking energy: -54.995
Base-Backbone interact. energy: -0.262
local terms energy: -61.165391
where:
bonds (distance) C4'-P energy: -11.868
bonds (distance) P-C4' energy: -17.104
flat angles C4'-P-C4' energy: -15.100
flat angles P-C4'-P energy: -5.613
tors. eta vs tors. theta energy: -11.480
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.150 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -188.977651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.977651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.120537 (E_RNA)
where:
Base-Base interactions energy: -129.923
where: short stacking energy: -50.729
Base-Backbone interact. energy: 1.671
local terms energy: -61.892952
where:
bonds (distance) C4'-P energy: -16.133
bonds (distance) P-C4' energy: -12.231
flat angles C4'-P-C4' energy: -14.087
flat angles P-C4'-P energy: -12.613
tors. eta vs tors. theta energy: -6.828
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -191.129564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.129564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.358383 (E_RNA)
where:
Base-Base interactions energy: -118.064
where: short stacking energy: -40.883
Base-Backbone interact. energy: -0.713
local terms energy: -72.581133
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -18.681
flat angles C4'-P-C4' energy: -13.385
flat angles P-C4'-P energy: -10.142
tors. eta vs tors. theta energy: -11.490
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -151.814985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.814985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.027424 (E_RNA)
where:
Base-Base interactions energy: -99.874
where: short stacking energy: -40.506
Base-Backbone interact. energy: -0.681
local terms energy: -58.473094
where:
bonds (distance) C4'-P energy: -14.020
bonds (distance) P-C4' energy: -9.945
flat angles C4'-P-C4' energy: -16.705
flat angles P-C4'-P energy: -6.080
tors. eta vs tors. theta energy: -11.723
Dist. restrs. and SS energy: 7.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -182.135026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.135026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.038908 (E_RNA)
where:
Base-Base interactions energy: -122.744
where: short stacking energy: -52.392
Base-Backbone interact. energy: 1.521
local terms energy: -61.816415
where:
bonds (distance) C4'-P energy: -14.432
bonds (distance) P-C4' energy: -11.341
flat angles C4'-P-C4' energy: -15.986
flat angles P-C4'-P energy: -7.192
tors. eta vs tors. theta energy: -12.866
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -228.460496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.460496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.794977 (E_RNA)
where:
Base-Base interactions energy: -145.703
where: short stacking energy: -69.688
Base-Backbone interact. energy: 1.118
local terms energy: -85.209471
where:
bonds (distance) C4'-P energy: -20.561
bonds (distance) P-C4' energy: -14.020
flat angles C4'-P-C4' energy: -16.042
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -19.708
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -229.831173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.831173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.064423 (E_RNA)
where:
Base-Base interactions energy: -150.591
where: short stacking energy: -69.648
Base-Backbone interact. energy: -0.036
local terms energy: -79.437968
where:
bonds (distance) C4'-P energy: -14.507
bonds (distance) P-C4' energy: -17.487
flat angles C4'-P-C4' energy: -17.765
flat angles P-C4'-P energy: -14.363
tors. eta vs tors. theta energy: -15.315
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: 6
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -210.500447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.500447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.962893 (E_RNA)
where:
Base-Base interactions energy: -141.414
where: short stacking energy: -57.879
Base-Backbone interact. energy: 0.524
local terms energy: -71.492437
where:
bonds (distance) C4'-P energy: -15.472
bonds (distance) P-C4' energy: -19.439
flat angles C4'-P-C4' energy: -12.374
flat angles P-C4'-P energy: -11.592
tors. eta vs tors. theta energy: -12.615
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -212.793638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.793638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.898365 (E_RNA)
where:
Base-Base interactions energy: -143.219
where: short stacking energy: -59.954
Base-Backbone interact. energy: -0.396
local terms energy: -69.283784
where:
bonds (distance) C4'-P energy: -11.299
bonds (distance) P-C4' energy: -17.578
flat angles C4'-P-C4' energy: -17.780
flat angles P-C4'-P energy: -10.850
tors. eta vs tors. theta energy: -11.777
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: 5
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -199.861264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.861264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.482702 (E_RNA)
where:
Base-Base interactions energy: -128.997
where: short stacking energy: -44.387
Base-Backbone interact. energy: -1.867
local terms energy: -69.618627
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -16.337
flat angles C4'-P-C4' energy: -13.008
flat angles P-C4'-P energy: -9.665
tors. eta vs tors. theta energy: -13.920
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: 1
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -183.433808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.433808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.737448 (E_RNA)
where:
Base-Base interactions energy: -125.770
where: short stacking energy: -56.231
Base-Backbone interact. energy: -0.470
local terms energy: -61.498419
where:
bonds (distance) C4'-P energy: -10.794
bonds (distance) P-C4' energy: -17.735
flat angles C4'-P-C4' energy: -13.877
flat angles P-C4'-P energy: -4.773
tors. eta vs tors. theta energy: -14.318
Dist. restrs. and SS energy: 4.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -186.885382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.885382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.237145 (E_RNA)
where:
Base-Base interactions energy: -118.210
where: short stacking energy: -45.879
Base-Backbone interact. energy: -0.743
local terms energy: -68.575147
where:
bonds (distance) C4'-P energy: -14.629
bonds (distance) P-C4' energy: -15.176
flat angles C4'-P-C4' energy: -17.514
flat angles P-C4'-P energy: -6.431
tors. eta vs tors. theta energy: -14.826
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -143.704883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.704883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.500642 (E_RNA)
where:
Base-Base interactions energy: -81.602
where: short stacking energy: -28.463
Base-Backbone interact. energy: -0.759
local terms energy: -67.140358
where:
bonds (distance) C4'-P energy: -18.118
bonds (distance) P-C4' energy: -15.174
flat angles C4'-P-C4' energy: -13.900
flat angles P-C4'-P energy: -9.821
tors. eta vs tors. theta energy: -10.127
Dist. restrs. and SS energy: 5.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -245.250508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.250508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.321133 (E_RNA)
where:
Base-Base interactions energy: -161.431
where: short stacking energy: -73.457
Base-Backbone interact. energy: 1.695
local terms energy: -86.093145
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -17.978
flat angles C4'-P-C4' energy: -18.262
flat angles P-C4'-P energy: -13.297
tors. eta vs tors. theta energy: -21.071
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -233.131853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.131853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.418805 (E_RNA)
where:
Base-Base interactions energy: -144.737
where: short stacking energy: -61.154
Base-Backbone interact. energy: -0.768
local terms energy: -87.913937
where:
bonds (distance) C4'-P energy: -16.136
bonds (distance) P-C4' energy: -18.859
flat angles C4'-P-C4' energy: -19.493
flat angles P-C4'-P energy: -12.680
tors. eta vs tors. theta energy: -20.746
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: 6
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -212.140801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.140801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.518442 (E_RNA)
where:
Base-Base interactions energy: -142.668
where: short stacking energy: -62.715
Base-Backbone interact. energy: -0.456
local terms energy: -73.860852
where:
bonds (distance) C4'-P energy: -16.022
bonds (distance) P-C4' energy: -16.652
flat angles C4'-P-C4' energy: -16.361
flat angles P-C4'-P energy: -9.994
tors. eta vs tors. theta energy: -14.832
Dist. restrs. and SS energy: 3.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -199.316517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.316517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.609655 (E_RNA)
where:
Base-Base interactions energy: -133.374
where: short stacking energy: -53.070
Base-Backbone interact. energy: -0.861
local terms energy: -65.374391
where:
bonds (distance) C4'-P energy: -17.449
bonds (distance) P-C4' energy: -14.471
flat angles C4'-P-C4' energy: -8.221
flat angles P-C4'-P energy: -8.165
tors. eta vs tors. theta energy: -17.068
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -202.573187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.573187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.308019 (E_RNA)
where:
Base-Base interactions energy: -127.665
where: short stacking energy: -48.579
Base-Backbone interact. energy: -0.349
local terms energy: -75.294612
where:
bonds (distance) C4'-P energy: -15.410
bonds (distance) P-C4' energy: -20.291
flat angles C4'-P-C4' energy: -13.529
flat angles P-C4'-P energy: -7.573
tors. eta vs tors. theta energy: -18.491
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: 6, replica: 3
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -179.587286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.587286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.331912 (E_RNA)
where:
Base-Base interactions energy: -111.544
where: short stacking energy: -43.917
Base-Backbone interact. energy: -0.640
local terms energy: -71.116368
where:
bonds (distance) C4'-P energy: -13.528
bonds (distance) P-C4' energy: -17.346
flat angles C4'-P-C4' energy: -14.555
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -15.050
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -183.425194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.425194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.400965 (E_RNA)
where:
Base-Base interactions energy: -121.934
where: short stacking energy: -45.823
Base-Backbone interact. energy: -0.168
local terms energy: -62.299058
where:
bonds (distance) C4'-P energy: -15.008
bonds (distance) P-C4' energy: -20.634
flat angles C4'-P-C4' energy: -10.840
flat angles P-C4'-P energy: -10.166
tors. eta vs tors. theta energy: -5.651
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -126.553260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.553260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.492469 (E_RNA)
where:
Base-Base interactions energy: -87.762
where: short stacking energy: -26.211
Base-Backbone interact. energy: -0.702
local terms energy: -41.028462
where:
bonds (distance) C4'-P energy: -5.998
bonds (distance) P-C4' energy: -9.672
flat angles C4'-P-C4' energy: -13.449
flat angles P-C4'-P energy: -4.978
tors. eta vs tors. theta energy: -6.931
Dist. restrs. and SS energy: 2.939 (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: 4
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -228.227411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.227411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.249237 (E_RNA)
where:
Base-Base interactions energy: -151.082
where: short stacking energy: -63.401
Base-Backbone interact. energy: -0.423
local terms energy: -76.743981
where:
bonds (distance) C4'-P energy: -15.450
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -12.017
flat angles P-C4'-P energy: -12.261
tors. eta vs tors. theta energy: -17.744
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: 7
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -226.914429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.914429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.746378 (E_RNA)
where:
Base-Base interactions energy: -145.010
where: short stacking energy: -64.439
Base-Backbone interact. energy: -0.167
local terms energy: -82.569484
where:
bonds (distance) C4'-P energy: -17.767
bonds (distance) P-C4' energy: -12.384
flat angles C4'-P-C4' energy: -19.191
flat angles P-C4'-P energy: -13.909
tors. eta vs tors. theta energy: -19.319
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -200.661944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.661944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.187931 (E_RNA)
where:
Base-Base interactions energy: -128.835
where: short stacking energy: -52.811
Base-Backbone interact. energy: 0.490
local terms energy: -72.843079
where:
bonds (distance) C4'-P energy: -13.738
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -15.962
flat angles P-C4'-P energy: -13.949
tors. eta vs tors. theta energy: -11.428
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -200.798774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.798774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.159326 (E_RNA)
where:
Base-Base interactions energy: -122.667
where: short stacking energy: -52.059
Base-Backbone interact. energy: -0.511
local terms energy: -79.154130
where:
bonds (distance) C4'-P energy: -18.164
bonds (distance) P-C4' energy: -18.063
flat angles C4'-P-C4' energy: -15.880
flat angles P-C4'-P energy: -10.007
tors. eta vs tors. theta energy: -17.039
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -202.093340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.093340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.597560 (E_RNA)
where:
Base-Base interactions energy: -126.885
where: short stacking energy: -47.511
Base-Backbone interact. energy: -0.563
local terms energy: -75.708897
where:
bonds (distance) C4'-P energy: -16.031
bonds (distance) P-C4' energy: -17.471
flat angles C4'-P-C4' energy: -18.212
flat angles P-C4'-P energy: -9.132
tors. eta vs tors. theta energy: -14.862
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -187.795910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.795910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.935637 (E_RNA)
where:
Base-Base interactions energy: -134.967
where: short stacking energy: -46.317
Base-Backbone interact. energy: 1.669
local terms energy: -55.637631
where:
bonds (distance) C4'-P energy: -10.625
bonds (distance) P-C4' energy: -14.498
flat angles C4'-P-C4' energy: -7.192
flat angles P-C4'-P energy: -7.065
tors. eta vs tors. theta energy: -16.257
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -161.574858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.574858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.951846 (E_RNA)
where:
Base-Base interactions energy: -112.586
where: short stacking energy: -34.373
Base-Backbone interact. energy: -0.316
local terms energy: -53.049770
where:
bonds (distance) C4'-P energy: -11.433
bonds (distance) P-C4' energy: -15.835
flat angles C4'-P-C4' energy: -10.001
flat angles P-C4'-P energy: -9.558
tors. eta vs tors. theta energy: -6.223
Dist. restrs. and SS energy: 4.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -144.143845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.143845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.917655 (E_RNA)
where:
Base-Base interactions energy: -104.173
where: short stacking energy: -41.908
Base-Backbone interact. energy: 0.368
local terms energy: -43.112526
where:
bonds (distance) C4'-P energy: -16.628
bonds (distance) P-C4' energy: -11.170
flat angles C4'-P-C4' energy: -8.683
flat angles P-C4'-P energy: -4.418
tors. eta vs tors. theta energy: -2.213
Dist. restrs. and SS energy: 2.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -232.748563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.748563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.246157 (E_RNA)
where:
Base-Base interactions energy: -149.029
where: short stacking energy: -63.605
Base-Backbone interact. energy: -0.631
local terms energy: -83.586799
where:
bonds (distance) C4'-P energy: -15.812
bonds (distance) P-C4' energy: -19.185
flat angles C4'-P-C4' energy: -17.439
flat angles P-C4'-P energy: -12.487
tors. eta vs tors. theta energy: -18.664
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: 7
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -227.047985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.047985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.510626 (E_RNA)
where:
Base-Base interactions energy: -143.253
where: short stacking energy: -64.576
Base-Backbone interact. energy: -0.255
local terms energy: -84.292354
where:
bonds (distance) C4'-P energy: -14.877
bonds (distance) P-C4' energy: -19.146
flat angles C4'-P-C4' energy: -19.821
flat angles P-C4'-P energy: -12.928
tors. eta vs tors. theta energy: -17.520
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -201.520311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.520311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.002990 (E_RNA)
where:
Base-Base interactions energy: -132.241
where: short stacking energy: -50.812
Base-Backbone interact. energy: 0.617
local terms energy: -70.379893
where:
bonds (distance) C4'-P energy: -19.245
bonds (distance) P-C4' energy: -14.570
flat angles C4'-P-C4' energy: -12.881
flat angles P-C4'-P energy: -11.773
tors. eta vs tors. theta energy: -11.911
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: 6
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -198.728781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.728781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.448035 (E_RNA)
where:
Base-Base interactions energy: -134.566
where: short stacking energy: -54.924
Base-Backbone interact. energy: 0.225
local terms energy: -66.663632
where:
bonds (distance) C4'-P energy: -16.550
bonds (distance) P-C4' energy: -15.615
flat angles C4'-P-C4' energy: -13.406
flat angles P-C4'-P energy: -8.036
tors. eta vs tors. theta energy: -13.057
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -190.184395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.184395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.696109 (E_RNA)
where:
Base-Base interactions energy: -117.228
where: short stacking energy: -48.989
Base-Backbone interact. energy: -0.498
local terms energy: -73.699408
where:
bonds (distance) C4'-P energy: -15.925
bonds (distance) P-C4' energy: -19.595
flat angles C4'-P-C4' energy: -16.787
flat angles P-C4'-P energy: -8.503
tors. eta vs tors. theta energy: -12.889
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -146.615935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.615935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.310048 (E_RNA)
where:
Base-Base interactions energy: -98.822
where: short stacking energy: -33.270
Base-Backbone interact. energy: -0.341
local terms energy: -53.147237
where:
bonds (distance) C4'-P energy: -14.455
bonds (distance) P-C4' energy: -15.756
flat angles C4'-P-C4' energy: -8.416
flat angles P-C4'-P energy: -7.782
tors. eta vs tors. theta energy: -6.737
Dist. restrs. and SS energy: 5.694 (S_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: 273
Temperature: 1.285714
Total energy: -171.470237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.470237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.176696 (E_RNA)
where:
Base-Base interactions energy: -117.902
where: short stacking energy: -42.964
Base-Backbone interact. energy: -0.245
local terms energy: -59.029363
where:
bonds (distance) C4'-P energy: -11.955
bonds (distance) P-C4' energy: -12.977
flat angles C4'-P-C4' energy: -16.892
flat angles P-C4'-P energy: -8.064
tors. eta vs tors. theta energy: -9.141
Dist. restrs. and SS energy: 5.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -137.211115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.211115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.005286 (E_RNA)
where:
Base-Base interactions energy: -91.608
where: short stacking energy: -31.033
Base-Backbone interact. energy: -0.877
local terms energy: -48.630217
where:
bonds (distance) C4'-P energy: -9.099
bonds (distance) P-C4' energy: -13.468
flat angles C4'-P-C4' energy: -12.551
flat angles P-C4'-P energy: -9.102
tors. eta vs tors. theta energy: -4.410
Dist. restrs. and SS energy: 2.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -235.530763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.530763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.092438 (E_RNA)
where:
Base-Base interactions energy: -153.144
where: short stacking energy: -64.431
Base-Backbone interact. energy: -0.536
local terms energy: -82.411911
where:
bonds (distance) C4'-P energy: -15.203
bonds (distance) P-C4' energy: -17.906
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -12.072
tors. eta vs tors. theta energy: -20.147
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: 7
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -229.897861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.897861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.118008 (E_RNA)
where:
Base-Base interactions energy: -144.108
where: short stacking energy: -62.499
Base-Backbone interact. energy: -0.122
local terms energy: -85.887744
where:
bonds (distance) C4'-P energy: -14.053
bonds (distance) P-C4' energy: -18.303
flat angles C4'-P-C4' energy: -19.407
flat angles P-C4'-P energy: -12.644
tors. eta vs tors. theta energy: -21.481
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -215.201689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.201689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.464534 (E_RNA)
where:
Base-Base interactions energy: -140.220
where: short stacking energy: -60.016
Base-Backbone interact. energy: 0.180
local terms energy: -76.447514
where:
bonds (distance) C4'-P energy: -12.092
bonds (distance) P-C4' energy: -20.390
flat angles C4'-P-C4' energy: -16.595
flat angles P-C4'-P energy: -9.991
tors. eta vs tors. theta energy: -17.380
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -180.513816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.513816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.972486 (E_RNA)
where:
Base-Base interactions energy: -108.377
where: short stacking energy: -33.934
Base-Backbone interact. energy: -0.704
local terms energy: -71.890739
where:
bonds (distance) C4'-P energy: -16.436
bonds (distance) P-C4' energy: -20.845
flat angles C4'-P-C4' energy: -16.200
flat angles P-C4'-P energy: -11.711
tors. eta vs tors. theta energy: -6.698
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: 8
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -188.046927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.046927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.263323 (E_RNA)
where:
Base-Base interactions energy: -127.438
where: short stacking energy: -52.815
Base-Backbone interact. energy: -0.308
local terms energy: -61.650395
where:
bonds (distance) C4'-P energy: -14.069
bonds (distance) P-C4' energy: -20.348
flat angles C4'-P-C4' energy: -9.790
flat angles P-C4'-P energy: -8.235
tors. eta vs tors. theta energy: -9.208
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -143.660511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.660511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.977034 (E_RNA)
where:
Base-Base interactions energy: -94.456
where: short stacking energy: -36.732
Base-Backbone interact. energy: -0.207
local terms energy: -53.314460
where:
bonds (distance) C4'-P energy: -13.180
bonds (distance) P-C4' energy: -12.840
flat angles C4'-P-C4' energy: -16.553
flat angles P-C4'-P energy: -7.673
tors. eta vs tors. theta energy: -3.068
Dist. restrs. and SS energy: 4.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -157.466666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.466666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.665587 (E_RNA)
where:
Base-Base interactions energy: -104.703
where: short stacking energy: -35.463
Base-Backbone interact. energy: -0.581
local terms energy: -55.381391
where:
bonds (distance) C4'-P energy: -14.882
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -3.416
flat angles P-C4'-P energy: -8.648
tors. eta vs tors. theta energy: -10.549
Dist. restrs. and SS energy: 3.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -152.449398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.449398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.951615 (E_RNA)
where:
Base-Base interactions energy: -115.488
where: short stacking energy: -45.064
Base-Backbone interact. energy: -0.316
local terms energy: -43.148084
where:
bonds (distance) C4'-P energy: -11.519
bonds (distance) P-C4' energy: -11.518
flat angles C4'-P-C4' energy: -5.738
flat angles P-C4'-P energy: -5.370
tors. eta vs tors. theta energy: -9.003
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: 1, replica: 4
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -233.790439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.790439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.892450 (E_RNA)
where:
Base-Base interactions energy: -148.782
where: short stacking energy: -63.337
Base-Backbone interact. energy: -0.512
local terms energy: -84.598521
where:
bonds (distance) C4'-P energy: -14.856
bonds (distance) P-C4' energy: -19.784
flat angles C4'-P-C4' energy: -16.203
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -19.234
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -222.337874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.337874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.826453 (E_RNA)
where:
Base-Base interactions energy: -148.999
where: short stacking energy: -69.169
Base-Backbone interact. energy: 0.743
local terms energy: -75.788842
where:
bonds (distance) C4'-P energy: -16.280
bonds (distance) P-C4' energy: -19.267
flat angles C4'-P-C4' energy: -15.133
flat angles P-C4'-P energy: -7.949
tors. eta vs tors. theta energy: -17.159
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -224.782345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.782345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.073309 (E_RNA)
where:
Base-Base interactions energy: -149.540
where: short stacking energy: -64.807
Base-Backbone interact. energy: -0.041
local terms energy: -75.612438
where:
bonds (distance) C4'-P energy: -16.103
bonds (distance) P-C4' energy: -12.673
flat angles C4'-P-C4' energy: -16.923
flat angles P-C4'-P energy: -11.038
tors. eta vs tors. theta energy: -18.875
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -207.187408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.187408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.537990 (E_RNA)
where:
Base-Base interactions energy: -129.093
where: short stacking energy: -52.303
Base-Backbone interact. energy: -0.711
local terms energy: -78.604930
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -20.784
flat angles C4'-P-C4' energy: -15.800
flat angles P-C4'-P energy: -11.291
tors. eta vs tors. theta energy: -15.116
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -189.179189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.179189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.818378 (E_RNA)
where:
Base-Base interactions energy: -119.776
where: short stacking energy: -46.034
Base-Backbone interact. energy: -1.018
local terms energy: -69.024377
where:
bonds (distance) C4'-P energy: -14.625
bonds (distance) P-C4' energy: -13.588
flat angles C4'-P-C4' energy: -14.477
flat angles P-C4'-P energy: -12.732
tors. eta vs tors. theta energy: -13.602
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: 6, replica: 2
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -158.627103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.627103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.667034 (E_RNA)
where:
Base-Base interactions energy: -94.063
where: short stacking energy: -35.641
Base-Backbone interact. energy: -0.851
local terms energy: -65.752967
where:
bonds (distance) C4'-P energy: -14.985
bonds (distance) P-C4' energy: -13.512
flat angles C4'-P-C4' energy: -16.126
flat angles P-C4'-P energy: -10.429
tors. eta vs tors. theta energy: -10.701
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -179.623427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.623427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.014093 (E_RNA)
where:
Base-Base interactions energy: -117.064
where: short stacking energy: -46.206
Base-Backbone interact. energy: -0.294
local terms energy: -62.656392
where:
bonds (distance) C4'-P energy: -12.951
bonds (distance) P-C4' energy: -13.663
flat angles C4'-P-C4' energy: -10.271
flat angles P-C4'-P energy: -14.343
tors. eta vs tors. theta energy: -11.428
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -136.906262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.906262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.782551 (E_RNA)
where:
Base-Base interactions energy: -86.725
where: short stacking energy: -34.198
Base-Backbone interact. energy: -0.721
local terms energy: -54.336674
where:
bonds (distance) C4'-P energy: -13.852
bonds (distance) P-C4' energy: -12.854
flat angles C4'-P-C4' energy: -10.413
flat angles P-C4'-P energy: -9.450
tors. eta vs tors. theta energy: -7.767
Dist. restrs. and SS energy: 4.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -234.050076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.050076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.148647 (E_RNA)
where:
Base-Base interactions energy: -156.453
where: short stacking energy: -65.632
Base-Backbone interact. energy: -0.505
local terms energy: -77.372394
where:
bonds (distance) C4'-P energy: -17.685
bonds (distance) P-C4' energy: -17.670
flat angles C4'-P-C4' energy: -13.927
flat angles P-C4'-P energy: -12.083
tors. eta vs tors. theta energy: -16.007
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -237.443460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.443460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.583728 (E_RNA)
where:
Base-Base interactions energy: -151.994
where: short stacking energy: -64.355
Base-Backbone interact. energy: -0.165
local terms energy: -86.080341
where:
bonds (distance) C4'-P energy: -17.732
bonds (distance) P-C4' energy: -21.976
flat angles C4'-P-C4' energy: -14.526
flat angles P-C4'-P energy: -13.490
tors. eta vs tors. theta energy: -18.356
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -225.178668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.178668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.310284 (E_RNA)
where:
Base-Base interactions energy: -146.250
where: short stacking energy: -58.637
Base-Backbone interact. energy: -0.570
local terms energy: -79.035939
where:
bonds (distance) C4'-P energy: -18.589
bonds (distance) P-C4' energy: -16.241
flat angles C4'-P-C4' energy: -16.904
flat angles P-C4'-P energy: -11.122
tors. eta vs tors. theta energy: -16.180
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -222.977544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.977544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.232561 (E_RNA)
where:
Base-Base interactions energy: -149.041
where: short stacking energy: -62.847
Base-Backbone interact. energy: -0.162
local terms energy: -74.028821
where:
bonds (distance) C4'-P energy: -13.441
bonds (distance) P-C4' energy: -12.446
flat angles C4'-P-C4' energy: -18.022
flat angles P-C4'-P energy: -13.190
tors. eta vs tors. theta energy: -16.931
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: 5, replica: 5
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -177.936086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.936086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.563716 (E_RNA)
where:
Base-Base interactions energy: -113.070
where: short stacking energy: -45.494
Base-Backbone interact. energy: -0.608
local terms energy: -64.885837
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -17.888
flat angles C4'-P-C4' energy: -12.551
flat angles P-C4'-P energy: -10.066
tors. eta vs tors. theta energy: -9.608
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -182.069736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.069736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.503132 (E_RNA)
where:
Base-Base interactions energy: -111.714
where: short stacking energy: -36.749
Base-Backbone interact. energy: -0.413
local terms energy: -71.375872
where:
bonds (distance) C4'-P energy: -15.480
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -12.765
flat angles P-C4'-P energy: -14.100
tors. eta vs tors. theta energy: -9.912
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -163.011769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.011769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.561352 (E_RNA)
where:
Base-Base interactions energy: -111.036
where: short stacking energy: -40.734
Base-Backbone interact. energy: -0.804
local terms energy: -54.721602
where:
bonds (distance) C4'-P energy: -5.817
bonds (distance) P-C4' energy: -13.624
flat angles C4'-P-C4' energy: -14.468
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -8.374
Dist. restrs. and SS energy: 3.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -125.162131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.162131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.249050 (E_RNA)
where:
Base-Base interactions energy: -78.641
where: short stacking energy: -24.951
Base-Backbone interact. energy: 0.023
local terms energy: -51.631605
where:
bonds (distance) C4'-P energy: -10.852
bonds (distance) P-C4' energy: -10.071
flat angles C4'-P-C4' energy: -15.337
flat angles P-C4'-P energy: -11.787
tors. eta vs tors. theta energy: -3.585
Dist. restrs. and SS energy: 5.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -227.654571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.654571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.805104 (E_RNA)
where:
Base-Base interactions energy: -151.158
where: short stacking energy: -64.435
Base-Backbone interact. energy: -0.370
local terms energy: -78.271301
where:
bonds (distance) C4'-P energy: -14.343
bonds (distance) P-C4' energy: -19.868
flat angles C4'-P-C4' energy: -16.476
flat angles P-C4'-P energy: -10.309
tors. eta vs tors. theta energy: -17.275
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -224.972306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.972306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.314240 (E_RNA)
where:
Base-Base interactions energy: -155.219
where: short stacking energy: -67.090
Base-Backbone interact. energy: -1.551
local terms energy: -68.544114
where:
bonds (distance) C4'-P energy: -14.955
bonds (distance) P-C4' energy: -13.956
flat angles C4'-P-C4' energy: -13.325
flat angles P-C4'-P energy: -10.848
tors. eta vs tors. theta energy: -15.459
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: 4
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -215.587328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.587328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.801599 (E_RNA)
where:
Base-Base interactions energy: -149.659
where: short stacking energy: -62.138
Base-Backbone interact. energy: -0.540
local terms energy: -65.686423
where:
bonds (distance) C4'-P energy: -5.683
bonds (distance) P-C4' energy: -15.082
flat angles C4'-P-C4' energy: -11.101
flat angles P-C4'-P energy: -13.030
tors. eta vs tors. theta energy: -20.791
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -220.180380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.180380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.333508 (E_RNA)
where:
Base-Base interactions energy: -144.649
where: short stacking energy: -65.540
Base-Backbone interact. energy: -0.047
local terms energy: -75.638021
where:
bonds (distance) C4'-P energy: -10.783
bonds (distance) P-C4' energy: -17.879
flat angles C4'-P-C4' energy: -18.027
flat angles P-C4'-P energy: -8.936
tors. eta vs tors. theta energy: -20.012
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: 5, replica: 5
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -181.160312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.160312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.346995 (E_RNA)
where:
Base-Base interactions energy: -115.567
where: short stacking energy: -47.570
Base-Backbone interact. energy: 0.408
local terms energy: -70.188194
where:
bonds (distance) C4'-P energy: -15.469
bonds (distance) P-C4' energy: -11.848
flat angles C4'-P-C4' energy: -17.416
flat angles P-C4'-P energy: -13.241
tors. eta vs tors. theta energy: -12.213
Dist. restrs. and SS energy: 4.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -189.744002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.744002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.414329 (E_RNA)
where:
Base-Base interactions energy: -127.680
where: short stacking energy: -46.383
Base-Backbone interact. energy: 0.581
local terms energy: -63.315430
where:
bonds (distance) C4'-P energy: -13.747
bonds (distance) P-C4' energy: -17.703
flat angles C4'-P-C4' energy: -13.100
flat angles P-C4'-P energy: -11.191
tors. eta vs tors. theta energy: -7.575
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: 2
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -169.595400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.595400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.071719 (E_RNA)
where:
Base-Base interactions energy: -115.784
where: short stacking energy: -40.049
Base-Backbone interact. energy: -0.723
local terms energy: -56.565118
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -10.385
flat angles C4'-P-C4' energy: -11.948
flat angles P-C4'-P energy: -11.581
tors. eta vs tors. theta energy: -5.642
Dist. restrs. and SS energy: 3.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -151.163509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.163509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.043068 (E_RNA)
where:
Base-Base interactions energy: -104.336
where: short stacking energy: -34.454
Base-Backbone interact. energy: -0.416
local terms energy: -49.574568
where:
bonds (distance) C4'-P energy: -10.578
bonds (distance) P-C4' energy: -10.607
flat angles C4'-P-C4' energy: -10.608
flat angles P-C4'-P energy: -6.807
tors. eta vs tors. theta energy: -10.975
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -233.140024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.140024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.217877 (E_RNA)
where:
Base-Base interactions energy: -155.429
where: short stacking energy: -65.286
Base-Backbone interact. energy: -0.839
local terms energy: -77.040783
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -12.791
flat angles C4'-P-C4' energy: -12.939
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -18.881
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -218.562219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.562219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.712578 (E_RNA)
where:
Base-Base interactions energy: -145.080
where: short stacking energy: -62.942
Base-Backbone interact. energy: -0.335
local terms energy: -76.242823
where:
bonds (distance) C4'-P energy: -17.755
bonds (distance) P-C4' energy: -15.648
flat angles C4'-P-C4' energy: -15.056
flat angles P-C4'-P energy: -10.735
tors. eta vs tors. theta energy: -17.048
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.946 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -219.215958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.215958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.438187 (E_RNA)
where:
Base-Base interactions energy: -149.377
where: short stacking energy: -67.329
Base-Backbone interact. energy: -0.139
local terms energy: -70.168121
where:
bonds (distance) C4'-P energy: -12.340
bonds (distance) P-C4' energy: -13.911
flat angles C4'-P-C4' energy: -15.753
flat angles P-C4'-P energy: -8.140
tors. eta vs tors. theta energy: -20.024
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -220.342324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.342324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.204622 (E_RNA)
where:
Base-Base interactions energy: -152.999
where: short stacking energy: -66.230
Base-Backbone interact. energy: -0.365
local terms energy: -67.839965
where:
bonds (distance) C4'-P energy: -11.630
bonds (distance) P-C4' energy: -17.139
flat angles C4'-P-C4' energy: -10.334
flat angles P-C4'-P energy: -11.252
tors. eta vs tors. theta energy: -17.485
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: 5, replica: 1
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -186.886494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.886494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.107456 (E_RNA)
where:
Base-Base interactions energy: -122.226
where: short stacking energy: -43.001
Base-Backbone interact. energy: -0.017
local terms energy: -65.794631
where:
bonds (distance) C4'-P energy: -15.859
bonds (distance) P-C4' energy: -16.067
flat angles C4'-P-C4' energy: -12.284
flat angles P-C4'-P energy: -13.916
tors. eta vs tors. theta energy: -7.669
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -168.266611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.266611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.369043 (E_RNA)
where:
Base-Base interactions energy: -120.768
where: short stacking energy: -39.357
Base-Backbone interact. energy: 0.211
local terms energy: -48.811741
where:
bonds (distance) C4'-P energy: -13.640
bonds (distance) P-C4' energy: -15.255
flat angles C4'-P-C4' energy: -6.477
flat angles P-C4'-P energy: -5.085
tors. eta vs tors. theta energy: -8.355
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -187.935388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.935388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.342895 (E_RNA)
where:
Base-Base interactions energy: -127.702
where: short stacking energy: -55.599
Base-Backbone interact. energy: -0.464
local terms energy: -60.177294
where:
bonds (distance) C4'-P energy: -12.650
bonds (distance) P-C4' energy: -16.949
flat angles C4'-P-C4' energy: -11.932
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -9.506
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: 8, replica: 2
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -161.000513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.000513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.659677 (E_RNA)
where:
Base-Base interactions energy: -113.765
where: short stacking energy: -30.893
Base-Backbone interact. energy: -1.246
local terms energy: -46.648965
where:
bonds (distance) C4'-P energy: -9.786
bonds (distance) P-C4' energy: -7.513
flat angles C4'-P-C4' energy: -11.632
flat angles P-C4'-P energy: -10.434
tors. eta vs tors. theta energy: -7.284
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: 1, replica: 8
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -231.687273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.687273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.824978 (E_RNA)
where:
Base-Base interactions energy: -147.835
where: short stacking energy: -62.844
Base-Backbone interact. energy: -1.482
local terms energy: -82.508088
where:
bonds (distance) C4'-P energy: -16.955
bonds (distance) P-C4' energy: -16.527
flat angles C4'-P-C4' energy: -16.521
flat angles P-C4'-P energy: -14.107
tors. eta vs tors. theta energy: -18.399
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -238.187489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.187489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.416733 (E_RNA)
where:
Base-Base interactions energy: -162.138
where: short stacking energy: -71.873
Base-Backbone interact. energy: -0.165
local terms energy: -77.093417
where:
bonds (distance) C4'-P energy: -17.886
bonds (distance) P-C4' energy: -14.899
flat angles C4'-P-C4' energy: -14.941
flat angles P-C4'-P energy: -9.101
tors. eta vs tors. theta energy: -20.266
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -208.318806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.318806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.920688 (E_RNA)
where:
Base-Base interactions energy: -141.338
where: short stacking energy: -62.238
Base-Backbone interact. energy: -0.364
local terms energy: -67.218162
where:
bonds (distance) C4'-P energy: -11.077
bonds (distance) P-C4' energy: -11.934
flat angles C4'-P-C4' energy: -14.894
flat angles P-C4'-P energy: -10.996
tors. eta vs tors. theta energy: -18.317
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -208.903793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.903793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.100037 (E_RNA)
where:
Base-Base interactions energy: -147.987
where: short stacking energy: -59.682
Base-Backbone interact. energy: -0.527
local terms energy: -61.915268
where:
bonds (distance) C4'-P energy: -5.492
bonds (distance) P-C4' energy: -15.989
flat angles C4'-P-C4' energy: -18.749
flat angles P-C4'-P energy: -9.007
tors. eta vs tors. theta energy: -12.678
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -197.846613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.846613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.284622 (E_RNA)
where:
Base-Base interactions energy: -131.307
where: short stacking energy: -47.972
Base-Backbone interact. energy: -0.472
local terms energy: -67.507368
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -11.328
flat angles C4'-P-C4' energy: -17.851
flat angles P-C4'-P energy: -8.674
tors. eta vs tors. theta energy: -11.961
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -188.014312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.014312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.912883 (E_RNA)
where:
Base-Base interactions energy: -122.492
where: short stacking energy: -42.604
Base-Backbone interact. energy: -0.312
local terms energy: -66.155737
where:
bonds (distance) C4'-P energy: -14.555
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -13.794
flat angles P-C4'-P energy: -7.862
tors. eta vs tors. theta energy: -10.657
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -160.450380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.450380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.190695 (E_RNA)
where:
Base-Base interactions energy: -110.646
where: short stacking energy: -37.784
Base-Backbone interact. energy: -1.184
local terms energy: -50.360268
where:
bonds (distance) C4'-P energy: -11.421
bonds (distance) P-C4' energy: -15.606
flat angles C4'-P-C4' energy: -8.122
flat angles P-C4'-P energy: -7.147
tors. eta vs tors. theta energy: -8.064
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -161.711974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.711974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.208673 (E_RNA)
where:
Base-Base interactions energy: -109.602
where: short stacking energy: -33.942
Base-Backbone interact. energy: -0.078
local terms energy: -52.528203
where:
bonds (distance) C4'-P energy: -11.893
bonds (distance) P-C4' energy: -16.069
flat angles C4'-P-C4' energy: -9.841
flat angles P-C4'-P energy: -9.688
tors. eta vs tors. theta energy: -5.036
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: 1, replica: 7
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -228.687455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.687455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.190311 (E_RNA)
where:
Base-Base interactions energy: -148.162
where: short stacking energy: -65.693
Base-Backbone interact. energy: -0.120
local terms energy: -80.907774
where:
bonds (distance) C4'-P energy: -16.413
bonds (distance) P-C4' energy: -21.986
flat angles C4'-P-C4' energy: -18.691
flat angles P-C4'-P energy: -6.745
tors. eta vs tors. theta energy: -17.072
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: 2, replica: 8
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -218.603839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.603839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.681641 (E_RNA)
where:
Base-Base interactions energy: -138.898
where: short stacking energy: -49.564
Base-Backbone interact. energy: -0.833
local terms energy: -78.950558
where:
bonds (distance) C4'-P energy: -17.878
bonds (distance) P-C4' energy: -20.814
flat angles C4'-P-C4' energy: -14.991
flat angles P-C4'-P energy: -12.509
tors. eta vs tors. theta energy: -12.759
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: 3, replica: 6
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -208.060069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.060069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.573528 (E_RNA)
where:
Base-Base interactions energy: -129.982
where: short stacking energy: -55.502
Base-Backbone interact. energy: -0.289
local terms energy: -79.000968
where:
bonds (distance) C4'-P energy: -18.053
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -13.390
flat angles P-C4'-P energy: -13.123
tors. eta vs tors. theta energy: -16.257
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -212.746749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.746749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.903369 (E_RNA)
where:
Base-Base interactions energy: -138.079
where: short stacking energy: -61.656
Base-Backbone interact. energy: -0.204
local terms energy: -74.620236
where:
bonds (distance) C4'-P energy: -14.725
bonds (distance) P-C4' energy: -16.455
flat angles C4'-P-C4' energy: -15.644
flat angles P-C4'-P energy: -13.276
tors. eta vs tors. theta energy: -14.520
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: 1
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -206.735664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.735664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.258446 (E_RNA)
where:
Base-Base interactions energy: -136.645
where: short stacking energy: -55.661
Base-Backbone interact. energy: 1.569
local terms energy: -72.182616
where:
bonds (distance) C4'-P energy: -15.039
bonds (distance) P-C4' energy: -16.722
flat angles C4'-P-C4' energy: -16.529
flat angles P-C4'-P energy: -12.239
tors. eta vs tors. theta energy: -11.654
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: 3
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -187.955876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.955876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.525295 (E_RNA)
where:
Base-Base interactions energy: -134.008
where: short stacking energy: -49.129
Base-Backbone interact. energy: -0.202
local terms energy: -54.315502
where:
bonds (distance) C4'-P energy: -11.374
bonds (distance) P-C4' energy: -11.473
flat angles C4'-P-C4' energy: -13.354
flat angles P-C4'-P energy: -8.632
tors. eta vs tors. theta energy: -9.483
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: 7, replica: 5
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -158.377372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.377372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.606014 (E_RNA)
where:
Base-Base interactions energy: -111.507
where: short stacking energy: -43.229
Base-Backbone interact. energy: -1.311
local terms energy: -47.788315
where:
bonds (distance) C4'-P energy: -13.188
bonds (distance) P-C4' energy: -10.859
flat angles C4'-P-C4' energy: -8.767
flat angles P-C4'-P energy: -4.636
tors. eta vs tors. theta energy: -10.338
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -146.232647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.232647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.497496 (E_RNA)
where:
Base-Base interactions energy: -98.086
where: short stacking energy: -35.944
Base-Backbone interact. energy: -0.258
local terms energy: -54.153119
where:
bonds (distance) C4'-P energy: -16.090
bonds (distance) P-C4' energy: -9.613
flat angles C4'-P-C4' energy: -12.627
flat angles P-C4'-P energy: -7.803
tors. eta vs tors. theta energy: -8.021
Dist. restrs. and SS energy: 6.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -233.068009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.068009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.625434 (E_RNA)
where:
Base-Base interactions energy: -156.204
where: short stacking energy: -67.363
Base-Backbone interact. energy: -0.058
local terms energy: -77.385908
where:
bonds (distance) C4'-P energy: -16.993
bonds (distance) P-C4' energy: -16.098
flat angles C4'-P-C4' energy: -15.956
flat angles P-C4'-P energy: -8.944
tors. eta vs tors. theta energy: -19.395
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -228.395485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.395485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.409509 (E_RNA)
where:
Base-Base interactions energy: -148.638
where: short stacking energy: -60.668
Base-Backbone interact. energy: -1.536
local terms energy: -78.739275
where:
bonds (distance) C4'-P energy: -14.843
bonds (distance) P-C4' energy: -18.795
flat angles C4'-P-C4' energy: -13.943
flat angles P-C4'-P energy: -15.327
tors. eta vs tors. theta energy: -15.831
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -211.394090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.394090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.508838 (E_RNA)
where:
Base-Base interactions energy: -136.501
where: short stacking energy: -52.514
Base-Backbone interact. energy: 0.426
local terms energy: -76.960737
where:
bonds (distance) C4'-P energy: -15.233
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -17.596
flat angles P-C4'-P energy: -8.934
tors. eta vs tors. theta energy: -16.838
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -204.019857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.019857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.663967 (E_RNA)
where:
Base-Base interactions energy: -140.461
where: short stacking energy: -53.601
Base-Backbone interact. energy: 0.152
local terms energy: -64.355580
where:
bonds (distance) C4'-P energy: -15.974
bonds (distance) P-C4' energy: -16.173
flat angles C4'-P-C4' energy: -17.800
flat angles P-C4'-P energy: -6.027
tors. eta vs tors. theta energy: -8.383
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: 4
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -198.724831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.724831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.920658 (E_RNA)
where:
Base-Base interactions energy: -136.309
where: short stacking energy: -46.863
Base-Backbone interact. energy: -0.262
local terms energy: -62.349771
where:
bonds (distance) C4'-P energy: -14.795
bonds (distance) P-C4' energy: -15.775
flat angles C4'-P-C4' energy: -11.834
flat angles P-C4'-P energy: -7.114
tors. eta vs tors. theta energy: -12.832
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -177.357170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.357170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.276468 (E_RNA)
where:
Base-Base interactions energy: -117.640
where: short stacking energy: -43.566
Base-Backbone interact. energy: -0.657
local terms energy: -59.979484
where:
bonds (distance) C4'-P energy: -14.087
bonds (distance) P-C4' energy: -13.914
flat angles C4'-P-C4' energy: -15.769
flat angles P-C4'-P energy: -7.294
tors. eta vs tors. theta energy: -8.916
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: 7, replica: 5
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -171.116132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.116132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.421144 (E_RNA)
where:
Base-Base interactions energy: -110.985
where: short stacking energy: -42.025
Base-Backbone interact. energy: -1.709
local terms energy: -59.726771
where:
bonds (distance) C4'-P energy: -15.950
bonds (distance) P-C4' energy: -12.324
flat angles C4'-P-C4' energy: -12.194
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -8.114
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -134.107157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.107157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.795006 (E_RNA)
where:
Base-Base interactions energy: -88.352
where: short stacking energy: -32.062
Base-Backbone interact. energy: 0.787
local terms energy: -50.229501
where:
bonds (distance) C4'-P energy: -16.580
bonds (distance) P-C4' energy: -13.491
flat angles C4'-P-C4' energy: -14.995
flat angles P-C4'-P energy: -3.547
tors. eta vs tors. theta energy: -1.617
Dist. restrs. and SS energy: 3.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -232.580243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.580243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.933895 (E_RNA)
where:
Base-Base interactions energy: -149.636
where: short stacking energy: -65.646
Base-Backbone interact. energy: -0.707
local terms energy: -82.590369
where:
bonds (distance) C4'-P energy: -20.011
bonds (distance) P-C4' energy: -20.660
flat angles C4'-P-C4' energy: -15.598
flat angles P-C4'-P energy: -8.856
tors. eta vs tors. theta energy: -17.465
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -223.049085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.049085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.269467 (E_RNA)
where:
Base-Base interactions energy: -141.427
where: short stacking energy: -59.526
Base-Backbone interact. energy: -0.227
local terms energy: -81.719732
where:
bonds (distance) C4'-P energy: -13.842
bonds (distance) P-C4' energy: -20.187
flat angles C4'-P-C4' energy: -16.790
flat angles P-C4'-P energy: -12.922
tors. eta vs tors. theta energy: -17.978
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -208.724736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.724736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.830647 (E_RNA)
where:
Base-Base interactions energy: -142.449
where: short stacking energy: -58.106
Base-Backbone interact. energy: -0.653
local terms energy: -66.661096
where:
bonds (distance) C4'-P energy: -18.243
bonds (distance) P-C4' energy: -18.834
flat angles C4'-P-C4' energy: -14.483
flat angles P-C4'-P energy: -4.346
tors. eta vs tors. theta energy: -10.755
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -192.761179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.761179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.358190 (E_RNA)
where:
Base-Base interactions energy: -129.069
where: short stacking energy: -49.464
Base-Backbone interact. energy: -0.097
local terms energy: -65.192296
where:
bonds (distance) C4'-P energy: -11.871
bonds (distance) P-C4' energy: -18.862
flat angles C4'-P-C4' energy: -9.652
flat angles P-C4'-P energy: -11.100
tors. eta vs tors. theta energy: -13.708
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -215.932150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.932150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.227870 (E_RNA)
where:
Base-Base interactions energy: -141.485
where: short stacking energy: -60.275
Base-Backbone interact. energy: -0.519
local terms energy: -74.223482
where:
bonds (distance) C4'-P energy: -16.949
bonds (distance) P-C4' energy: -13.851
flat angles C4'-P-C4' energy: -14.096
flat angles P-C4'-P energy: -11.583
tors. eta vs tors. theta energy: -17.745
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: 3
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -177.328448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.328448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.044176 (E_RNA)
where:
Base-Base interactions energy: -123.679
where: short stacking energy: -43.631
Base-Backbone interact. energy: 1.304
local terms energy: -55.670162
where:
bonds (distance) C4'-P energy: -17.158
bonds (distance) P-C4' energy: -9.958
flat angles C4'-P-C4' energy: -3.129
flat angles P-C4'-P energy: -12.676
tors. eta vs tors. theta energy: -12.749
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -156.187442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.187442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.371835 (E_RNA)
where:
Base-Base interactions energy: -104.947
where: short stacking energy: -32.680
Base-Backbone interact. energy: -1.706
local terms energy: -50.719286
where:
bonds (distance) C4'-P energy: -17.687
bonds (distance) P-C4' energy: -2.956
flat angles C4'-P-C4' energy: -14.553
flat angles P-C4'-P energy: -9.178
tors. eta vs tors. theta energy: -6.345
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -131.498784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.498784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.578653 (E_RNA)
where:
Base-Base interactions energy: -87.269
where: short stacking energy: -31.147
Base-Backbone interact. energy: -0.952
local terms energy: -51.357732
where:
bonds (distance) C4'-P energy: -17.308
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -7.981
flat angles P-C4'-P energy: -0.914
tors. eta vs tors. theta energy: -8.006
Dist. restrs. and SS energy: 8.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -232.355545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.355545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.494123 (E_RNA)
where:
Base-Base interactions energy: -155.258
where: short stacking energy: -63.463
Base-Backbone interact. energy: 0.153
local terms energy: -77.389102
where:
bonds (distance) C4'-P energy: -13.424
bonds (distance) P-C4' energy: -12.763
flat angles C4'-P-C4' energy: -18.082
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -18.576
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: 7
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -227.591762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.591762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.931888 (E_RNA)
where:
Base-Base interactions energy: -148.846
where: short stacking energy: -62.795
Base-Backbone interact. energy: 0.492
local terms energy: -79.731134
where:
bonds (distance) C4'-P energy: -16.816
bonds (distance) P-C4' energy: -13.593
flat angles C4'-P-C4' energy: -19.453
flat angles P-C4'-P energy: -10.252
tors. eta vs tors. theta energy: -19.617
Dist. restrs. and SS energy: 0.340 (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: 6
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -207.132296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.132296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.110013 (E_RNA)
where:
Base-Base interactions energy: -142.094
where: short stacking energy: -66.049
Base-Backbone interact. energy: -0.310
local terms energy: -66.214225
where:
bonds (distance) C4'-P energy: -11.479
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -15.834
flat angles P-C4'-P energy: -9.446
tors. eta vs tors. theta energy: -13.569
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -199.939912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.939912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.515865 (E_RNA)
where:
Base-Base interactions energy: -134.829
where: short stacking energy: -51.796
Base-Backbone interact. energy: -0.198
local terms energy: -66.176745
where:
bonds (distance) C4'-P energy: -12.778
bonds (distance) P-C4' energy: -11.395
flat angles C4'-P-C4' energy: -17.655
flat angles P-C4'-P energy: -10.511
tors. eta vs tors. theta energy: -13.837
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -217.010551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.010551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.234344 (E_RNA)
where:
Base-Base interactions energy: -144.471
where: short stacking energy: -62.977
Base-Backbone interact. energy: -0.214
local terms energy: -72.549586
where:
bonds (distance) C4'-P energy: -13.544
bonds (distance) P-C4' energy: -15.590
flat angles C4'-P-C4' energy: -12.979
flat angles P-C4'-P energy: -12.628
tors. eta vs tors. theta energy: -17.810
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: 6, replica: 3
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -165.248682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.248682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.115365 (E_RNA)
where:
Base-Base interactions energy: -106.482
where: short stacking energy: -37.236
Base-Backbone interact. energy: -0.657
local terms energy: -59.976087
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -11.902
flat angles C4'-P-C4' energy: -12.108
flat angles P-C4'-P energy: -7.981
tors. eta vs tors. theta energy: -10.599
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -151.875819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.875819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.917665 (E_RNA)
where:
Base-Base interactions energy: -89.474
where: short stacking energy: -30.334
Base-Backbone interact. energy: -1.722
local terms energy: -66.721584
where:
bonds (distance) C4'-P energy: -15.689
bonds (distance) P-C4' energy: -15.599
flat angles C4'-P-C4' energy: -16.853
flat angles P-C4'-P energy: -12.491
tors. eta vs tors. theta energy: -6.090
Dist. restrs. and SS energy: 6.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -131.967905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.967905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.422481 (E_RNA)
where:
Base-Base interactions energy: -97.514
where: short stacking energy: -33.405
Base-Backbone interact. energy: -0.567
local terms energy: -38.342385
where:
bonds (distance) C4'-P energy: -10.543
bonds (distance) P-C4' energy: -11.506
flat angles C4'-P-C4' energy: -8.621
flat angles P-C4'-P energy: -2.766
tors. eta vs tors. theta energy: -4.907
Dist. restrs. and SS energy: 4.455 (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: 7
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -227.417101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.417101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.599335 (E_RNA)
where:
Base-Base interactions energy: -150.074
where: short stacking energy: -70.915
Base-Backbone interact. energy: -0.097
local terms energy: -78.388895
where:
bonds (distance) C4'-P energy: -13.896
bonds (distance) P-C4' energy: -15.077
flat angles C4'-P-C4' energy: -16.824
flat angles P-C4'-P energy: -12.291
tors. eta vs tors. theta energy: -20.300
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -218.593278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.593278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.957765 (E_RNA)
where:
Base-Base interactions energy: -144.206
where: short stacking energy: -56.564
Base-Backbone interact. energy: -1.085
local terms energy: -73.666523
where:
bonds (distance) C4'-P energy: -14.922
bonds (distance) P-C4' energy: -14.066
flat angles C4'-P-C4' energy: -19.234
flat angles P-C4'-P energy: -9.967
tors. eta vs tors. theta energy: -15.478
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: 3, replica: 1
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -197.577036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.577036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.074080 (E_RNA)
where:
Base-Base interactions energy: -132.386
where: short stacking energy: -52.437
Base-Backbone interact. energy: -0.359
local terms energy: -65.328907
where:
bonds (distance) C4'-P energy: -18.835
bonds (distance) P-C4' energy: -16.140
flat angles C4'-P-C4' energy: -8.705
flat angles P-C4'-P energy: -7.949
tors. eta vs tors. theta energy: -13.700
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: 4, replica: 6
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -196.482586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.482586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.994279 (E_RNA)
where:
Base-Base interactions energy: -140.071
where: short stacking energy: -66.671
Base-Backbone interact. energy: -0.289
local terms energy: -56.806612
where:
bonds (distance) C4'-P energy: -7.093
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -14.239
flat angles P-C4'-P energy: -6.586
tors. eta vs tors. theta energy: -11.335
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -190.335330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.335330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.497545 (E_RNA)
where:
Base-Base interactions energy: -129.533
where: short stacking energy: -46.496
Base-Backbone interact. energy: -0.588
local terms energy: -60.376105
where:
bonds (distance) C4'-P energy: -9.785
bonds (distance) P-C4' energy: -13.214
flat angles C4'-P-C4' energy: -14.593
flat angles P-C4'-P energy: -11.345
tors. eta vs tors. theta energy: -11.440
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -191.262794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.262794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.778726 (E_RNA)
where:
Base-Base interactions energy: -132.285
where: short stacking energy: -50.168
Base-Backbone interact. energy: 0.895
local terms energy: -60.388397
where:
bonds (distance) C4'-P energy: -12.795
bonds (distance) P-C4' energy: -17.761
flat angles C4'-P-C4' energy: -10.581
flat angles P-C4'-P energy: -7.585
tors. eta vs tors. theta energy: -11.667
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: 5
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -170.039437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.039437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.941741 (E_RNA)
where:
Base-Base interactions energy: -114.681
where: short stacking energy: -33.410
Base-Backbone interact. energy: 1.876
local terms energy: -59.136749
where:
bonds (distance) C4'-P energy: -12.480
bonds (distance) P-C4' energy: -14.467
flat angles C4'-P-C4' energy: -10.385
flat angles P-C4'-P energy: -12.563
tors. eta vs tors. theta energy: -9.242
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -100.419564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.419564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.832157 (E_RNA)
where:
Base-Base interactions energy: -59.227
where: short stacking energy: -25.153
Base-Backbone interact. energy: 0.056
local terms energy: -52.660433
where:
bonds (distance) C4'-P energy: -18.375
bonds (distance) P-C4' energy: -18.609
flat angles C4'-P-C4' energy: -10.081
flat angles P-C4'-P energy: 0.164
tors. eta vs tors. theta energy: -5.760
Dist. restrs. and SS energy: 11.413 (S_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: 285
Temperature: 0.900000
Total energy: -241.207291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.207291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.956913 (E_RNA)
where:
Base-Base interactions energy: -155.771
where: short stacking energy: -69.212
Base-Backbone interact. energy: -0.163
local terms energy: -86.399181
where:
bonds (distance) C4'-P energy: -15.526
bonds (distance) P-C4' energy: -20.958
flat angles C4'-P-C4' energy: -17.062
flat angles P-C4'-P energy: -11.370
tors. eta vs tors. theta energy: -21.483
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -205.405207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.405207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.010133 (E_RNA)
where:
Base-Base interactions energy: -138.880
where: short stacking energy: -59.318
Base-Backbone interact. energy: 0.977
local terms energy: -70.234564
where:
bonds (distance) C4'-P energy: -17.469
bonds (distance) P-C4' energy: -16.287
flat angles C4'-P-C4' energy: -16.121
flat angles P-C4'-P energy: -8.862
tors. eta vs tors. theta energy: -11.496
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -215.502963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.502963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.128558 (E_RNA)
where:
Base-Base interactions energy: -140.649
where: short stacking energy: -59.405
Base-Backbone interact. energy: -0.992
local terms energy: -74.487663
where:
bonds (distance) C4'-P energy: -15.274
bonds (distance) P-C4' energy: -17.140
flat angles C4'-P-C4' energy: -13.577
flat angles P-C4'-P energy: -12.265
tors. eta vs tors. theta energy: -16.232
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: 4, replica: 3
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -201.114322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.114322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.560548 (E_RNA)
where:
Base-Base interactions energy: -138.786
where: short stacking energy: -55.144
Base-Backbone interact. energy: -0.279
local terms energy: -62.495000
where:
bonds (distance) C4'-P energy: -7.993
bonds (distance) P-C4' energy: -19.619
flat angles C4'-P-C4' energy: -14.044
flat angles P-C4'-P energy: -10.735
tors. eta vs tors. theta energy: -10.104
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -215.945105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.945105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.888467 (E_RNA)
where:
Base-Base interactions energy: -141.271
where: short stacking energy: -64.612
Base-Backbone interact. energy: -0.417
local terms energy: -75.199857
where:
bonds (distance) C4'-P energy: -14.721
bonds (distance) P-C4' energy: -17.198
flat angles C4'-P-C4' energy: -16.142
flat angles P-C4'-P energy: -7.417
tors. eta vs tors. theta energy: -19.723
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -195.809739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.809739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.914104 (E_RNA)
where:
Base-Base interactions energy: -131.522
where: short stacking energy: -49.454
Base-Backbone interact. energy: -0.158
local terms energy: -65.757821
where:
bonds (distance) C4'-P energy: -13.718
bonds (distance) P-C4' energy: -17.501
flat angles C4'-P-C4' energy: -12.978
flat angles P-C4'-P energy: -12.812
tors. eta vs tors. theta energy: -8.748
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -156.995717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.995717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.203663 (E_RNA)
where:
Base-Base interactions energy: -102.520
where: short stacking energy: -30.140
Base-Backbone interact. energy: -1.482
local terms energy: -56.200872
where:
bonds (distance) C4'-P energy: -13.760
bonds (distance) P-C4' energy: -15.978
flat angles C4'-P-C4' energy: -12.898
flat angles P-C4'-P energy: -7.338
tors. eta vs tors. theta energy: -6.226
Dist. restrs. and SS energy: 3.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -110.984156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.984156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.370311 (E_RNA)
where:
Base-Base interactions energy: -74.964
where: short stacking energy: -26.634
Base-Backbone interact. energy: -0.230
local terms energy: -48.176270
where:
bonds (distance) C4'-P energy: -13.262
bonds (distance) P-C4' energy: -11.129
flat angles C4'-P-C4' energy: -12.691
flat angles P-C4'-P energy: -6.128
tors. eta vs tors. theta energy: -4.966
Dist. restrs. and SS energy: 12.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -243.895257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.895257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.968843 (E_RNA)
where:
Base-Base interactions energy: -159.990
where: short stacking energy: -71.814
Base-Backbone interact. energy: -0.319
local terms energy: -84.049300
where:
bonds (distance) C4'-P energy: -17.370
bonds (distance) P-C4' energy: -15.498
flat angles C4'-P-C4' energy: -17.483
flat angles P-C4'-P energy: -9.961
tors. eta vs tors. theta energy: -23.737
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -225.924398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.924398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.106519 (E_RNA)
where:
Base-Base interactions energy: -145.327
where: short stacking energy: -62.857
Base-Backbone interact. energy: -0.166
local terms energy: -81.555206
where:
bonds (distance) C4'-P energy: -17.142
bonds (distance) P-C4' energy: -19.873
flat angles C4'-P-C4' energy: -15.238
flat angles P-C4'-P energy: -13.330
tors. eta vs tors. theta energy: -15.972
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -217.131562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.131562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.400062 (E_RNA)
where:
Base-Base interactions energy: -146.063
where: short stacking energy: -60.225
Base-Backbone interact. energy: 1.363
local terms energy: -72.699229
where:
bonds (distance) C4'-P energy: -16.186
bonds (distance) P-C4' energy: -14.664
flat angles C4'-P-C4' energy: -13.307
flat angles P-C4'-P energy: -14.757
tors. eta vs tors. theta energy: -13.784
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -213.155560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.155560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.312863 (E_RNA)
where:
Base-Base interactions energy: -136.986
where: short stacking energy: -54.699
Base-Backbone interact. energy: -0.596
local terms energy: -76.230096
where:
bonds (distance) C4'-P energy: -14.699
bonds (distance) P-C4' energy: -21.793
flat angles C4'-P-C4' energy: -16.240
flat angles P-C4'-P energy: -11.215
tors. eta vs tors. theta energy: -12.283
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -197.260206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.260206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.774412 (E_RNA)
where:
Base-Base interactions energy: -126.709
where: short stacking energy: -52.566
Base-Backbone interact. energy: -0.298
local terms energy: -72.159338
where:
bonds (distance) C4'-P energy: -14.139
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -15.750
flat angles P-C4'-P energy: -9.491
tors. eta vs tors. theta energy: -15.031
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -190.093861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.093861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.478962 (E_RNA)
where:
Base-Base interactions energy: -127.685
where: short stacking energy: -57.941
Base-Backbone interact. energy: -0.131
local terms energy: -63.645555
where:
bonds (distance) C4'-P energy: -11.917
bonds (distance) P-C4' energy: -14.737
flat angles C4'-P-C4' energy: -13.170
flat angles P-C4'-P energy: -10.897
tors. eta vs tors. theta energy: -12.924
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -145.207633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.207633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.104513 (E_RNA)
where:
Base-Base interactions energy: -98.903
where: short stacking energy: -34.989
Base-Backbone interact. energy: -1.190
local terms energy: -50.012254
where:
bonds (distance) C4'-P energy: -8.398
bonds (distance) P-C4' energy: -16.045
flat angles C4'-P-C4' energy: -11.304
flat angles P-C4'-P energy: -8.194
tors. eta vs tors. theta energy: -6.072
Dist. restrs. and SS energy: 4.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -123.371766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.371766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.806691 (E_RNA)
where:
Base-Base interactions energy: -79.919
where: short stacking energy: -27.434
Base-Backbone interact. energy: -0.651
local terms energy: -49.236415
where:
bonds (distance) C4'-P energy: -10.490
bonds (distance) P-C4' energy: -12.746
flat angles C4'-P-C4' energy: -9.759
flat angles P-C4'-P energy: -7.320
tors. eta vs tors. theta energy: -8.922
Dist. restrs. and SS energy: 6.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -227.226457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.226457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.418858 (E_RNA)
where:
Base-Base interactions energy: -144.097
where: short stacking energy: -59.585
Base-Backbone interact. energy: -0.068
local terms energy: -85.326445
where:
bonds (distance) C4'-P energy: -15.619
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -19.972
flat angles P-C4'-P energy: -9.067
tors. eta vs tors. theta energy: -20.669
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -217.877208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.877208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.931707 (E_RNA)
where:
Base-Base interactions energy: -152.566
where: short stacking energy: -64.492
Base-Backbone interact. energy: -0.335
local terms energy: -65.831546
where:
bonds (distance) C4'-P energy: -11.003
bonds (distance) P-C4' energy: -12.457
flat angles C4'-P-C4' energy: -17.666
flat angles P-C4'-P energy: -7.753
tors. eta vs tors. theta energy: -16.953
Dist. restrs. and SS energy: 0.054 (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: 3
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -204.922626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.922626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.946853 (E_RNA)
where:
Base-Base interactions energy: -139.030
where: short stacking energy: -62.472
Base-Backbone interact. energy: -0.243
local terms energy: -66.673477
where:
bonds (distance) C4'-P energy: -11.233
bonds (distance) P-C4' energy: -13.460
flat angles C4'-P-C4' energy: -17.340
flat angles P-C4'-P energy: -11.526
tors. eta vs tors. theta energy: -13.114
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: 8
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -199.577999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.577999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.026075 (E_RNA)
where:
Base-Base interactions energy: -137.883
where: short stacking energy: -58.022
Base-Backbone interact. energy: -1.114
local terms energy: -61.029766
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -9.053
flat angles C4'-P-C4' energy: -15.453
flat angles P-C4'-P energy: -7.042
tors. eta vs tors. theta energy: -14.489
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -192.993645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.993645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.372618 (E_RNA)
where:
Base-Base interactions energy: -132.391
where: short stacking energy: -53.880
Base-Backbone interact. energy: 2.026
local terms energy: -63.565284
where:
bonds (distance) C4'-P energy: -11.312
bonds (distance) P-C4' energy: -17.616
flat angles C4'-P-C4' energy: -15.131
flat angles P-C4'-P energy: -4.426
tors. eta vs tors. theta energy: -15.080
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -191.018433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.018433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.010086 (E_RNA)
where:
Base-Base interactions energy: -128.569
where: short stacking energy: -47.433
Base-Backbone interact. energy: -0.161
local terms energy: -63.280001
where:
bonds (distance) C4'-P energy: -15.129
bonds (distance) P-C4' energy: -14.184
flat angles C4'-P-C4' energy: -10.379
flat angles P-C4'-P energy: -8.700
tors. eta vs tors. theta energy: -14.888
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: 7, replica: 5
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -119.092328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.092328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.721232 (E_RNA)
where:
Base-Base interactions energy: -79.557
where: short stacking energy: -30.464
Base-Backbone interact. energy: 1.625
local terms energy: -50.789111
where:
bonds (distance) C4'-P energy: -12.216
bonds (distance) P-C4' energy: -14.162
flat angles C4'-P-C4' energy: -11.568
flat angles P-C4'-P energy: -9.056
tors. eta vs tors. theta energy: -3.787
Dist. restrs. and SS energy: 9.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -157.647981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.647981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.056545 (E_RNA)
where:
Base-Base interactions energy: -106.373
where: short stacking energy: -38.325
Base-Backbone interact. energy: -1.749
local terms energy: -54.934481
where:
bonds (distance) C4'-P energy: -15.750
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -3.941
flat angles P-C4'-P energy: -10.718
tors. eta vs tors. theta energy: -6.716
Dist. restrs. and SS energy: 5.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -224.792857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.792857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.861422 (E_RNA)
where:
Base-Base interactions energy: -147.900
where: short stacking energy: -57.865
Base-Backbone interact. energy: -0.162
local terms energy: -77.583124
where:
bonds (distance) C4'-P energy: -16.219
bonds (distance) P-C4' energy: -14.039
flat angles C4'-P-C4' energy: -18.453
flat angles P-C4'-P energy: -11.181
tors. eta vs tors. theta energy: -17.691
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -221.034509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.034509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.293574 (E_RNA)
where:
Base-Base interactions energy: -145.836
where: short stacking energy: -58.164
Base-Backbone interact. energy: -0.516
local terms energy: -76.384447
where:
bonds (distance) C4'-P energy: -13.487
bonds (distance) P-C4' energy: -16.653
flat angles C4'-P-C4' energy: -16.326
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -14.919
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -215.020197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.020197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.385038 (E_RNA)
where:
Base-Base interactions energy: -133.207
where: short stacking energy: -49.464
Base-Backbone interact. energy: -0.854
local terms energy: -81.958555
where:
bonds (distance) C4'-P energy: -17.614
bonds (distance) P-C4' energy: -17.484
flat angles C4'-P-C4' energy: -17.215
flat angles P-C4'-P energy: -12.687
tors. eta vs tors. theta energy: -16.959
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -210.483368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.483368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.330103 (E_RNA)
where:
Base-Base interactions energy: -148.223
where: short stacking energy: -68.917
Base-Backbone interact. energy: -0.454
local terms energy: -62.652954
where:
bonds (distance) C4'-P energy: -12.945
bonds (distance) P-C4' energy: -11.242
flat angles C4'-P-C4' energy: -10.953
flat angles P-C4'-P energy: -10.563
tors. eta vs tors. theta energy: -16.951
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -192.217456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.217456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.217456 (E_RNA)
where:
Base-Base interactions energy: -125.178
where: short stacking energy: -44.260
Base-Backbone interact. energy: -0.281
local terms energy: -68.512324
where:
bonds (distance) C4'-P energy: -19.378
bonds (distance) P-C4' energy: -15.592
flat angles C4'-P-C4' energy: -14.434
flat angles P-C4'-P energy: -8.545
tors. eta vs tors. theta energy: -10.564
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -177.870441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.870441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.277382 (E_RNA)
where:
Base-Base interactions energy: -112.747
where: short stacking energy: -38.989
Base-Backbone interact. energy: -0.440
local terms energy: -66.609156
where:
bonds (distance) C4'-P energy: -17.912
bonds (distance) P-C4' energy: -19.141
flat angles C4'-P-C4' energy: -11.093
flat angles P-C4'-P energy: -5.627
tors. eta vs tors. theta energy: -12.836
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -149.645219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.645219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.445219 (E_RNA)
where:
Base-Base interactions energy: -105.920
where: short stacking energy: -29.039
Base-Backbone interact. energy: -0.764
local terms energy: -46.761284
where:
bonds (distance) C4'-P energy: -15.758
bonds (distance) P-C4' energy: -15.483
flat angles C4'-P-C4' energy: -3.908
flat angles P-C4'-P energy: -9.145
tors. eta vs tors. theta energy: -2.467
Dist. restrs. and SS energy: 3.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -121.977275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.977275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.335873 (E_RNA)
where:
Base-Base interactions energy: -84.385
where: short stacking energy: -34.598
Base-Backbone interact. energy: 2.150
local terms energy: -48.753188
where:
bonds (distance) C4'-P energy: -10.563
bonds (distance) P-C4' energy: -15.531
flat angles C4'-P-C4' energy: -5.160
flat angles P-C4'-P energy: -11.010
tors. eta vs tors. theta energy: -6.490
Dist. restrs. and SS energy: 6.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -231.128419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.128419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.280011 (E_RNA)
where:
Base-Base interactions energy: -153.856
where: short stacking energy: -65.760
Base-Backbone interact. energy: 0.526
local terms energy: -79.339038
where:
bonds (distance) C4'-P energy: -17.307
bonds (distance) P-C4' energy: -13.455
flat angles C4'-P-C4' energy: -17.900
flat angles P-C4'-P energy: -12.429
tors. eta vs tors. theta energy: -18.247
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -216.423294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.423294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.632214 (E_RNA)
where:
Base-Base interactions energy: -143.855
where: short stacking energy: -54.167
Base-Backbone interact. energy: -0.651
local terms energy: -73.112502
where:
bonds (distance) C4'-P energy: -16.161
bonds (distance) P-C4' energy: -14.739
flat angles C4'-P-C4' energy: -14.099
flat angles P-C4'-P energy: -14.087
tors. eta vs tors. theta energy: -14.027
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -224.022334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.022334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.147691 (E_RNA)
where:
Base-Base interactions energy: -147.833
where: short stacking energy: -64.659
Base-Backbone interact. energy: 0.670
local terms energy: -77.464256
where:
bonds (distance) C4'-P energy: -16.869
bonds (distance) P-C4' energy: -19.055
flat angles C4'-P-C4' energy: -13.295
flat angles P-C4'-P energy: -13.526
tors. eta vs tors. theta energy: -14.720
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -194.800887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.800887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.192825 (E_RNA)
where:
Base-Base interactions energy: -124.744
where: short stacking energy: -57.322
Base-Backbone interact. energy: -0.667
local terms energy: -69.781351
where:
bonds (distance) C4'-P energy: -12.443
bonds (distance) P-C4' energy: -12.674
flat angles C4'-P-C4' energy: -14.339
flat angles P-C4'-P energy: -13.125
tors. eta vs tors. theta energy: -17.200
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -197.856178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.856178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.940173 (E_RNA)
where:
Base-Base interactions energy: -127.983
where: short stacking energy: -57.596
Base-Backbone interact. energy: -0.116
local terms energy: -70.841439
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -12.843
flat angles C4'-P-C4' energy: -16.395
flat angles P-C4'-P energy: -9.482
tors. eta vs tors. theta energy: -17.290
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -167.170153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.170153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.537886 (E_RNA)
where:
Base-Base interactions energy: -104.851
where: short stacking energy: -37.921
Base-Backbone interact. energy: -0.741
local terms energy: -62.945645
where:
bonds (distance) C4'-P energy: -18.739
bonds (distance) P-C4' energy: -15.610
flat angles C4'-P-C4' energy: -16.474
flat angles P-C4'-P energy: -7.571
tors. eta vs tors. theta energy: -4.551
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -181.972900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.972900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.236997 (E_RNA)
where:
Base-Base interactions energy: -122.448
where: short stacking energy: -42.097
Base-Backbone interact. energy: -0.282
local terms energy: -61.123115
where:
bonds (distance) C4'-P energy: -9.052
bonds (distance) P-C4' energy: -15.460
flat angles C4'-P-C4' energy: -15.515
flat angles P-C4'-P energy: -6.326
tors. eta vs tors. theta energy: -14.770
Dist. restrs. and SS energy: 1.264 (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: 5
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -126.813694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.813694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.674113 (E_RNA)
where:
Base-Base interactions energy: -87.894
where: short stacking energy: -36.024
Base-Backbone interact. energy: -0.559
local terms energy: -50.934451
where:
bonds (distance) C4'-P energy: -17.922
bonds (distance) P-C4' energy: -8.682
flat angles C4'-P-C4' energy: -8.550
flat angles P-C4'-P energy: -9.383
tors. eta vs tors. theta energy: -6.396
Dist. restrs. and SS energy: 9.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.714 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -229.780568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.780568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.915403 (E_RNA)
where:
Base-Base interactions energy: -144.015
where: short stacking energy: -57.565
Base-Backbone interact. energy: 0.719
local terms energy: -86.644176
where:
bonds (distance) C4'-P energy: -17.921
bonds (distance) P-C4' energy: -16.810
flat angles C4'-P-C4' energy: -19.314
flat angles P-C4'-P energy: -14.224
tors. eta vs tors. theta energy: -18.375
Dist. restrs. and SS energy: 0.135 (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: 8
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -217.757131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.757131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.264210 (E_RNA)
where:
Base-Base interactions energy: -144.286
where: short stacking energy: -62.045
Base-Backbone interact. energy: -0.762
local terms energy: -73.216398
where:
bonds (distance) C4'-P energy: -10.828
bonds (distance) P-C4' energy: -16.797
flat angles C4'-P-C4' energy: -17.848
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: -16.833
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -206.514325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.514325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.848645 (E_RNA)
where:
Base-Base interactions energy: -138.689
where: short stacking energy: -58.012
Base-Backbone interact. energy: -0.502
local terms energy: -67.657717
where:
bonds (distance) C4'-P energy: -9.931
bonds (distance) P-C4' energy: -17.420
flat angles C4'-P-C4' energy: -15.831
flat angles P-C4'-P energy: -11.583
tors. eta vs tors. theta energy: -12.894
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -180.043761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.043761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.614571 (E_RNA)
where:
Base-Base interactions energy: -125.039
where: short stacking energy: -53.093
Base-Backbone interact. energy: -0.758
local terms energy: -56.817137
where:
bonds (distance) C4'-P energy: -7.624
bonds (distance) P-C4' energy: -15.640
flat angles C4'-P-C4' energy: -11.216
flat angles P-C4'-P energy: -3.558
tors. eta vs tors. theta energy: -18.779
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: 5, replica: 4
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -179.144501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.144501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.643202 (E_RNA)
where:
Base-Base interactions energy: -113.969
where: short stacking energy: -38.390
Base-Backbone interact. energy: -0.232
local terms energy: -66.790609
where:
bonds (distance) C4'-P energy: -19.812
bonds (distance) P-C4' energy: -18.087
flat angles C4'-P-C4' energy: -15.975
flat angles P-C4'-P energy: -3.252
tors. eta vs tors. theta energy: -9.664
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -170.714448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.714448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.597767 (E_RNA)
where:
Base-Base interactions energy: -111.655
where: short stacking energy: -43.718
Base-Backbone interact. energy: -0.208
local terms energy: -59.735089
where:
bonds (distance) C4'-P energy: -19.191
bonds (distance) P-C4' energy: -10.379
flat angles C4'-P-C4' energy: -11.634
flat angles P-C4'-P energy: -13.204
tors. eta vs tors. theta energy: -5.327
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -107.966402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.966402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.685797 (E_RNA)
where:
Base-Base interactions energy: -67.445
where: short stacking energy: -25.353
Base-Backbone interact. energy: 0.754
local terms energy: -47.995118
where:
bonds (distance) C4'-P energy: -15.745
bonds (distance) P-C4' energy: -13.682
flat angles C4'-P-C4' energy: -8.767
flat angles P-C4'-P energy: -7.473
tors. eta vs tors. theta energy: -2.329
Dist. restrs. and SS energy: 6.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -162.506057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.506057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.033125 (E_RNA)
where:
Base-Base interactions energy: -109.164
where: short stacking energy: -37.771
Base-Backbone interact. energy: 1.079
local terms energy: -57.564587
where:
bonds (distance) C4'-P energy: -12.454
bonds (distance) P-C4' energy: -15.338
flat angles C4'-P-C4' energy: -11.477
flat angles P-C4'-P energy: -8.863
tors. eta vs tors. theta energy: -9.432
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -228.681207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.681207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.891430 (E_RNA)
where:
Base-Base interactions energy: -148.370
where: short stacking energy: -60.248
Base-Backbone interact. energy: -0.105
local terms energy: -80.789377
where:
bonds (distance) C4'-P energy: -18.946
bonds (distance) P-C4' energy: -18.057
flat angles C4'-P-C4' energy: -14.432
flat angles P-C4'-P energy: -9.720
tors. eta vs tors. theta energy: -19.634
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -228.089475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.089475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.228081 (E_RNA)
where:
Base-Base interactions energy: -148.148
where: short stacking energy: -63.196
Base-Backbone interact. energy: -0.412
local terms energy: -79.668555
where:
bonds (distance) C4'-P energy: -16.128
bonds (distance) P-C4' energy: -18.473
flat angles C4'-P-C4' energy: -13.203
flat angles P-C4'-P energy: -13.713
tors. eta vs tors. theta energy: -18.152
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -216.901258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.901258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.247780 (E_RNA)
where:
Base-Base interactions energy: -143.785
where: short stacking energy: -48.665
Base-Backbone interact. energy: 3.219
local terms energy: -76.681966
where:
bonds (distance) C4'-P energy: -13.929
bonds (distance) P-C4' energy: -16.793
flat angles C4'-P-C4' energy: -19.163
flat angles P-C4'-P energy: -14.352
tors. eta vs tors. theta energy: -12.446
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: 4, replica: 4
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -209.654598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.654598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.976452 (E_RNA)
where:
Base-Base interactions energy: -141.002
where: short stacking energy: -56.572
Base-Backbone interact. energy: -0.436
local terms energy: -68.538259
where:
bonds (distance) C4'-P energy: -16.230
bonds (distance) P-C4' energy: -20.584
flat angles C4'-P-C4' energy: -10.602
flat angles P-C4'-P energy: -6.755
tors. eta vs tors. theta energy: -14.366
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: 5, replica: 3
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -176.644277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.644277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.797437 (E_RNA)
where:
Base-Base interactions energy: -125.710
where: short stacking energy: -54.099
Base-Backbone interact. energy: -0.534
local terms energy: -52.553298
where:
bonds (distance) C4'-P energy: -13.556
bonds (distance) P-C4' energy: -6.349
flat angles C4'-P-C4' energy: -13.874
flat angles P-C4'-P energy: -7.197
tors. eta vs tors. theta energy: -11.577
Dist. restrs. and SS energy: 2.153 (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: 2
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -182.688262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.688262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.855857 (E_RNA)
where:
Base-Base interactions energy: -124.609
where: short stacking energy: -38.064
Base-Backbone interact. energy: 0.020
local terms energy: -59.266390
where:
bonds (distance) C4'-P energy: -17.714
bonds (distance) P-C4' energy: -12.906
flat angles C4'-P-C4' energy: -12.368
flat angles P-C4'-P energy: -9.306
tors. eta vs tors. theta energy: -6.973
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -98.916533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.916533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.623567 (E_RNA)
where:
Base-Base interactions energy: -54.401
where: short stacking energy: -20.705
Base-Backbone interact. energy: 0.256
local terms energy: -52.703302
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -16.850
flat angles C4'-P-C4' energy: -13.605
flat angles P-C4'-P energy: -3.945
tors. eta vs tors. theta energy: -0.610
Dist. restrs. and SS energy: 6.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -159.869111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.869111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.601632 (E_RNA)
where:
Base-Base interactions energy: -108.345
where: short stacking energy: -38.532
Base-Backbone interact. energy: -0.459
local terms energy: -52.039098
where:
bonds (distance) C4'-P energy: -9.636
bonds (distance) P-C4' energy: -11.648
flat angles C4'-P-C4' energy: -11.335
flat angles P-C4'-P energy: -6.799
tors. eta vs tors. theta energy: -12.621
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -229.561211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.561211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.074298 (E_RNA)
where:
Base-Base interactions energy: -142.086
where: short stacking energy: -60.410
Base-Backbone interact. energy: -0.996
local terms energy: -86.992183
where:
bonds (distance) C4'-P energy: -19.605
bonds (distance) P-C4' energy: -21.547
flat angles C4'-P-C4' energy: -16.604
flat angles P-C4'-P energy: -11.469
tors. eta vs tors. theta energy: -17.767
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: 2, replica: 7
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -217.272214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.272214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.575479 (E_RNA)
where:
Base-Base interactions energy: -139.925
where: short stacking energy: -57.575
Base-Backbone interact. energy: -0.035
local terms energy: -77.862150
where:
bonds (distance) C4'-P energy: -15.395
bonds (distance) P-C4' energy: -17.962
flat angles C4'-P-C4' energy: -12.836
flat angles P-C4'-P energy: -15.253
tors. eta vs tors. theta energy: -16.416
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -215.798720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.798720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.077179 (E_RNA)
where:
Base-Base interactions energy: -138.802
where: short stacking energy: -58.819
Base-Backbone interact. energy: 0.610
local terms energy: -80.150304
where:
bonds (distance) C4'-P energy: -16.346
bonds (distance) P-C4' energy: -17.898
flat angles C4'-P-C4' energy: -17.477
flat angles P-C4'-P energy: -11.278
tors. eta vs tors. theta energy: -17.151
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -205.139249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.139249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.023205 (E_RNA)
where:
Base-Base interactions energy: -138.142
where: short stacking energy: -53.440
Base-Backbone interact. energy: 0.882
local terms energy: -68.972659
where:
bonds (distance) C4'-P energy: -14.843
bonds (distance) P-C4' energy: -17.990
flat angles C4'-P-C4' energy: -15.284
flat angles P-C4'-P energy: -9.970
tors. eta vs tors. theta energy: -10.886
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: 5, replica: 2
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -177.260542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.260542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.643088 (E_RNA)
where:
Base-Base interactions energy: -122.156
where: short stacking energy: -39.499
Base-Backbone interact. energy: 0.526
local terms energy: -56.013090
where:
bonds (distance) C4'-P energy: -13.582
bonds (distance) P-C4' energy: -14.801
flat angles C4'-P-C4' energy: -7.500
flat angles P-C4'-P energy: -10.096
tors. eta vs tors. theta energy: -10.035
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: 3
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -187.904250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.904250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.093866 (E_RNA)
where:
Base-Base interactions energy: -127.655
where: short stacking energy: -49.475
Base-Backbone interact. energy: -0.421
local terms energy: -61.018060
where:
bonds (distance) C4'-P energy: -14.873
bonds (distance) P-C4' energy: -12.514
flat angles C4'-P-C4' energy: -11.510
flat angles P-C4'-P energy: -9.433
tors. eta vs tors. theta energy: -12.688
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: 7, replica: 6
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -176.048906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.048906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.378552 (E_RNA)
where:
Base-Base interactions energy: -109.091
where: short stacking energy: -45.200
Base-Backbone interact. energy: -0.446
local terms energy: -66.842125
where:
bonds (distance) C4'-P energy: -16.153
bonds (distance) P-C4' energy: -15.294
flat angles C4'-P-C4' energy: -14.966
flat angles P-C4'-P energy: -11.323
tors. eta vs tors. theta energy: -9.106
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: 8, replica: 5
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -81.000637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.000637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.119155 (E_RNA)
where:
Base-Base interactions energy: -53.880
where: short stacking energy: -20.807
Base-Backbone interact. energy: -0.294
local terms energy: -42.944811
where:
bonds (distance) C4'-P energy: -10.339
bonds (distance) P-C4' energy: -11.852
flat angles C4'-P-C4' energy: -15.611
flat angles P-C4'-P energy: -7.410
tors. eta vs tors. theta energy: 2.267
Dist. restrs. and SS energy: 16.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -229.496389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.496389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.755631 (E_RNA)
where:
Base-Base interactions energy: -145.194
where: short stacking energy: -60.470
Base-Backbone interact. energy: -0.665
local terms energy: -83.896536
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -18.160
flat angles C4'-P-C4' energy: -18.713
flat angles P-C4'-P energy: -11.397
tors. eta vs tors. theta energy: -17.359
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: 2, replica: 7
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -220.666880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.666880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.981696 (E_RNA)
where:
Base-Base interactions energy: -145.590
where: short stacking energy: -60.957
Base-Backbone interact. energy: -0.021
local terms energy: -78.525344
where:
bonds (distance) C4'-P energy: -16.342
bonds (distance) P-C4' energy: -15.811
flat angles C4'-P-C4' energy: -17.096
flat angles P-C4'-P energy: -10.757
tors. eta vs tors. theta energy: -18.519
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.155 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -220.550453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.550453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.705330 (E_RNA)
where:
Base-Base interactions energy: -141.076
where: short stacking energy: -59.512
Base-Backbone interact. energy: -0.225
local terms energy: -79.421384
where:
bonds (distance) C4'-P energy: -11.391
bonds (distance) P-C4' energy: -19.891
flat angles C4'-P-C4' energy: -18.260
flat angles P-C4'-P energy: -12.028
tors. eta vs tors. theta energy: -17.852
Dist. restrs. and SS energy: 0.155 (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: 2
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -196.658939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.658939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.874139 (E_RNA)
where:
Base-Base interactions energy: -129.116
where: short stacking energy: -49.108
Base-Backbone interact. energy: -0.176
local terms energy: -67.582076
where:
bonds (distance) C4'-P energy: -12.169
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -18.424
flat angles P-C4'-P energy: -4.003
tors. eta vs tors. theta energy: -13.493
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -200.059333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.059333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.267644 (E_RNA)
where:
Base-Base interactions energy: -137.524
where: short stacking energy: -52.959
Base-Backbone interact. energy: -0.755
local terms energy: -61.988707
where:
bonds (distance) C4'-P energy: -15.639
bonds (distance) P-C4' energy: -11.222
flat angles C4'-P-C4' energy: -8.734
flat angles P-C4'-P energy: -12.378
tors. eta vs tors. theta energy: -14.016
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: 6, replica: 6
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -157.937600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.937600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.287627 (E_RNA)
where:
Base-Base interactions energy: -98.950
where: short stacking energy: -34.109
Base-Backbone interact. energy: -0.208
local terms energy: -61.130001
where:
bonds (distance) C4'-P energy: -16.363
bonds (distance) P-C4' energy: -16.848
flat angles C4'-P-C4' energy: -13.056
flat angles P-C4'-P energy: -9.559
tors. eta vs tors. theta energy: -5.303
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -167.833997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.833997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.585494 (E_RNA)
where:
Base-Base interactions energy: -118.575
where: short stacking energy: -42.805
Base-Backbone interact. energy: 0.316
local terms energy: -52.326462
where:
bonds (distance) C4'-P energy: -15.340
bonds (distance) P-C4' energy: -11.383
flat angles C4'-P-C4' energy: -10.227
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: -5.142
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -88.810975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.810975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.401813 (E_RNA)
where:
Base-Base interactions energy: -51.436
where: short stacking energy: -21.703
Base-Backbone interact. energy: -0.840
local terms energy: -47.206910
where:
bonds (distance) C4'-P energy: -13.452
bonds (distance) P-C4' energy: -20.241
flat angles C4'-P-C4' energy: -10.826
flat angles P-C4'-P energy: -3.896
tors. eta vs tors. theta energy: 1.207
Dist. restrs. and SS energy: 10.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -223.557953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.557953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.823504 (E_RNA)
where:
Base-Base interactions energy: -151.968
where: short stacking energy: -63.727
Base-Backbone interact. energy: -0.182
local terms energy: -72.457611
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -18.634
flat angles C4'-P-C4' energy: -10.193
flat angles P-C4'-P energy: -9.787
tors. eta vs tors. theta energy: -17.935
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -222.132258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.132258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.272384 (E_RNA)
where:
Base-Base interactions energy: -146.231
where: short stacking energy: -63.737
Base-Backbone interact. energy: -0.226
local terms energy: -77.050157
where:
bonds (distance) C4'-P energy: -18.904
bonds (distance) P-C4' energy: -18.987
flat angles C4'-P-C4' energy: -12.500
flat angles P-C4'-P energy: -4.300
tors. eta vs tors. theta energy: -22.359
Dist. restrs. and SS energy: 0.140 (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: 2
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -188.425665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.425665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.706884 (E_RNA)
where:
Base-Base interactions energy: -128.479
where: short stacking energy: -47.874
Base-Backbone interact. energy: -1.055
local terms energy: -59.232534
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -16.229
flat angles C4'-P-C4' energy: -12.931
flat angles P-C4'-P energy: -6.836
tors. eta vs tors. theta energy: -7.337
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -213.802431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.802431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.475070 (E_RNA)
where:
Base-Base interactions energy: -140.662
where: short stacking energy: -61.653
Base-Backbone interact. energy: -0.359
local terms energy: -73.915440
where:
bonds (distance) C4'-P energy: -15.197
bonds (distance) P-C4' energy: -13.576
flat angles C4'-P-C4' energy: -17.245
flat angles P-C4'-P energy: -11.074
tors. eta vs tors. theta energy: -16.824
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -207.177219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.177219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.418460 (E_RNA)
where:
Base-Base interactions energy: -135.020
where: short stacking energy: -50.262
Base-Backbone interact. energy: -1.099
local terms energy: -71.452159
where:
bonds (distance) C4'-P energy: -13.341
bonds (distance) P-C4' energy: -16.731
flat angles C4'-P-C4' energy: -13.714
flat angles P-C4'-P energy: -11.352
tors. eta vs tors. theta energy: -16.314
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -176.577365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.577365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.470625 (E_RNA)
where:
Base-Base interactions energy: -119.811
where: short stacking energy: -42.240
Base-Backbone interact. energy: -0.499
local terms energy: -57.160829
where:
bonds (distance) C4'-P energy: -15.900
bonds (distance) P-C4' energy: -12.709
flat angles C4'-P-C4' energy: -15.584
flat angles P-C4'-P energy: -7.435
tors. eta vs tors. theta energy: -5.534
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -170.230991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.230991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.588352 (E_RNA)
where:
Base-Base interactions energy: -107.878
where: short stacking energy: -31.545
Base-Backbone interact. energy: 1.174
local terms energy: -64.884104
where:
bonds (distance) C4'-P energy: -9.958
bonds (distance) P-C4' energy: -12.845
flat angles C4'-P-C4' energy: -17.061
flat angles P-C4'-P energy: -13.514
tors. eta vs tors. theta energy: -11.506
Dist. restrs. and SS energy: 1.357 (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: 5
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -102.857830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.857830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.593056 (E_RNA)
where:
Base-Base interactions energy: -62.787
where: short stacking energy: -20.716
Base-Backbone interact. energy: 0.542
local terms energy: -53.348024
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -13.350
flat angles C4'-P-C4' energy: -13.186
flat angles P-C4'-P energy: -8.651
tors. eta vs tors. theta energy: -2.671
Dist. restrs. and SS energy: 12.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -223.719252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.719252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.741394 (E_RNA)
where:
Base-Base interactions energy: -154.284
where: short stacking energy: -64.204
Base-Backbone interact. energy: -0.254
local terms energy: -71.113556
where:
bonds (distance) C4'-P energy: -14.295
bonds (distance) P-C4' energy: -17.072
flat angles C4'-P-C4' energy: -12.801
flat angles P-C4'-P energy: -9.225
tors. eta vs tors. theta energy: -17.721
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -231.206643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.206643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.669321 (E_RNA)
where:
Base-Base interactions energy: -147.424
where: short stacking energy: -69.542
Base-Backbone interact. energy: -0.188
local terms energy: -84.170343
where:
bonds (distance) C4'-P energy: -17.071
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -17.974
flat angles P-C4'-P energy: -10.269
tors. eta vs tors. theta energy: -21.010
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -200.733797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.733797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.960098 (E_RNA)
where:
Base-Base interactions energy: -130.566
where: short stacking energy: -50.344
Base-Backbone interact. energy: -1.280
local terms energy: -69.114747
where:
bonds (distance) C4'-P energy: -15.209
bonds (distance) P-C4' energy: -18.133
flat angles C4'-P-C4' energy: -15.299
flat angles P-C4'-P energy: -9.193
tors. eta vs tors. theta energy: -11.282
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -215.766753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.766753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.995918 (E_RNA)
where:
Base-Base interactions energy: -145.490
where: short stacking energy: -64.152
Base-Backbone interact. energy: 0.136
local terms energy: -70.924094
where:
bonds (distance) C4'-P energy: -10.945
bonds (distance) P-C4' energy: -17.180
flat angles C4'-P-C4' energy: -16.185
flat angles P-C4'-P energy: -7.696
tors. eta vs tors. theta energy: -18.917
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -215.589787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.589787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.750824 (E_RNA)
where:
Base-Base interactions energy: -145.410
where: short stacking energy: -62.263
Base-Backbone interact. energy: 2.052
local terms energy: -72.618661
where:
bonds (distance) C4'-P energy: -12.673
bonds (distance) P-C4' energy: -14.931
flat angles C4'-P-C4' energy: -15.228
flat angles P-C4'-P energy: -12.878
tors. eta vs tors. theta energy: -16.909
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -179.858651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.858651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.188553 (E_RNA)
where:
Base-Base interactions energy: -111.317
where: short stacking energy: -37.133
Base-Backbone interact. energy: -0.144
local terms energy: -68.727774
where:
bonds (distance) C4'-P energy: -16.484
bonds (distance) P-C4' energy: -12.951
flat angles C4'-P-C4' energy: -16.283
flat angles P-C4'-P energy: -9.889
tors. eta vs tors. theta energy: -13.121
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: 7, replica: 6
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -157.727611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.727611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.352159 (E_RNA)
where:
Base-Base interactions energy: -98.805
where: short stacking energy: -30.858
Base-Backbone interact. energy: -0.437
local terms energy: -59.110115
where:
bonds (distance) C4'-P energy: -9.189
bonds (distance) P-C4' energy: -17.092
flat angles C4'-P-C4' energy: -14.889
flat angles P-C4'-P energy: -11.634
tors. eta vs tors. theta energy: -6.307
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: 8, replica: 5
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -120.849330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.849330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.503866 (E_RNA)
where:
Base-Base interactions energy: -81.085
where: short stacking energy: -23.329
Base-Backbone interact. energy: -0.699
local terms energy: -41.720550
where:
bonds (distance) C4'-P energy: -16.181
bonds (distance) P-C4' energy: -13.093
flat angles C4'-P-C4' energy: -11.200
flat angles P-C4'-P energy: 1.084
tors. eta vs tors. theta energy: -2.331
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: 1, replica: 7
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -230.953735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.953735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.234888 (E_RNA)
where:
Base-Base interactions energy: -145.006
where: short stacking energy: -64.633
Base-Backbone interact. energy: -0.292
local terms energy: -87.771018
where:
bonds (distance) C4'-P energy: -18.769
bonds (distance) P-C4' energy: -20.627
flat angles C4'-P-C4' energy: -17.624
flat angles P-C4'-P energy: -10.604
tors. eta vs tors. theta energy: -20.146
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -217.058671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.058671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.081768 (E_RNA)
where:
Base-Base interactions energy: -146.875
where: short stacking energy: -65.703
Base-Backbone interact. energy: -1.419
local terms energy: -69.816000
where:
bonds (distance) C4'-P energy: -15.397
bonds (distance) P-C4' energy: -13.059
flat angles C4'-P-C4' energy: -16.421
flat angles P-C4'-P energy: -9.817
tors. eta vs tors. theta energy: -15.122
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -205.257849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.257849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.566736 (E_RNA)
where:
Base-Base interactions energy: -130.309
where: short stacking energy: -51.294
Base-Backbone interact. energy: -0.815
local terms energy: -74.442758
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -15.898
flat angles C4'-P-C4' energy: -15.689
flat angles P-C4'-P energy: -14.519
tors. eta vs tors. theta energy: -15.662
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -195.737513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.737513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.111852 (E_RNA)
where:
Base-Base interactions energy: -127.791
where: short stacking energy: -50.460
Base-Backbone interact. energy: -0.797
local terms energy: -68.203785
where:
bonds (distance) C4'-P energy: -14.824
bonds (distance) P-C4' energy: -16.243
flat angles C4'-P-C4' energy: -17.148
flat angles P-C4'-P energy: -8.558
tors. eta vs tors. theta energy: -11.431
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -219.556229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.556229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.370611 (E_RNA)
where:
Base-Base interactions energy: -150.465
where: short stacking energy: -57.341
Base-Backbone interact. energy: -0.261
local terms energy: -72.165274
where:
bonds (distance) C4'-P energy: -17.300
bonds (distance) P-C4' energy: -11.595
flat angles C4'-P-C4' energy: -12.857
flat angles P-C4'-P energy: -11.918
tors. eta vs tors. theta energy: -18.495
Dist. restrs. and SS energy: 0.814 (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: 3
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -181.945122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.945122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.354949 (E_RNA)
where:
Base-Base interactions energy: -119.494
where: short stacking energy: -36.920
Base-Backbone interact. energy: -0.910
local terms energy: -61.951151
where:
bonds (distance) C4'-P energy: -17.035
bonds (distance) P-C4' energy: -16.188
flat angles C4'-P-C4' energy: -14.215
flat angles P-C4'-P energy: -5.720
tors. eta vs tors. theta energy: -8.794
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: 296
Temperature: 1.285714
Total energy: -173.299176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.299176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.767752 (E_RNA)
where:
Base-Base interactions energy: -109.214
where: short stacking energy: -46.095
Base-Backbone interact. energy: -0.164
local terms energy: -66.389492
where:
bonds (distance) C4'-P energy: -14.491
bonds (distance) P-C4' energy: -13.810
flat angles C4'-P-C4' energy: -17.428
flat angles P-C4'-P energy: -12.408
tors. eta vs tors. theta energy: -8.254
Dist. restrs. and SS energy: 2.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -145.248442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.248442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.521840 (E_RNA)
where:
Base-Base interactions energy: -95.751
where: short stacking energy: -37.463
Base-Backbone interact. energy: -0.798
local terms energy: -50.973515
where:
bonds (distance) C4'-P energy: -16.354
bonds (distance) P-C4' energy: -8.356
flat angles C4'-P-C4' energy: -8.299
flat angles P-C4'-P energy: -9.190
tors. eta vs tors. theta energy: -8.775
Dist. restrs. and SS energy: 2.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -228.594302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.594302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.256385 (E_RNA)
where:
Base-Base interactions energy: -149.449
where: short stacking energy: -63.887
Base-Backbone interact. energy: -0.343
local terms energy: -80.166490
where:
bonds (distance) C4'-P energy: -15.203
bonds (distance) P-C4' energy: -17.494
flat angles C4'-P-C4' energy: -14.478
flat angles P-C4'-P energy: -12.635
tors. eta vs tors. theta energy: -20.356
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -196.905006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.905006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.361674 (E_RNA)
where:
Base-Base interactions energy: -135.451
where: short stacking energy: -59.817
Base-Backbone interact. energy: -0.465
local terms energy: -63.537709
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -13.999
flat angles C4'-P-C4' energy: -18.056
flat angles P-C4'-P energy: -4.918
tors. eta vs tors. theta energy: -9.556
Dist. restrs. and SS energy: 2.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -212.236239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.236239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.860612 (E_RNA)
where:
Base-Base interactions energy: -138.466
where: short stacking energy: -57.955
Base-Backbone interact. energy: -0.539
local terms energy: -74.855739
where:
bonds (distance) C4'-P energy: -18.686
bonds (distance) P-C4' energy: -16.634
flat angles C4'-P-C4' energy: -10.655
flat angles P-C4'-P energy: -11.473
tors. eta vs tors. theta energy: -17.407
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -225.579454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.579454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.779009 (E_RNA)
where:
Base-Base interactions energy: -154.461
where: short stacking energy: -65.998
Base-Backbone interact. energy: 2.035
local terms energy: -73.352358
where:
bonds (distance) C4'-P energy: -15.287
bonds (distance) P-C4' energy: -13.066
flat angles C4'-P-C4' energy: -14.082
flat angles P-C4'-P energy: -9.618
tors. eta vs tors. theta energy: -21.299
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: 297
Temperature: 1.157143
Total energy: -187.757164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.757164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.290016 (E_RNA)
where:
Base-Base interactions energy: -120.426
where: short stacking energy: -51.052
Base-Backbone interact. energy: -0.440
local terms energy: -67.424054
where:
bonds (distance) C4'-P energy: -17.966
bonds (distance) P-C4' energy: -18.315
flat angles C4'-P-C4' energy: -10.889
flat angles P-C4'-P energy: -10.604
tors. eta vs tors. theta energy: -9.650
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: 6, replica: 6
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -192.898265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.898265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.431139 (E_RNA)
where:
Base-Base interactions energy: -127.329
where: short stacking energy: -52.190
Base-Backbone interact. energy: -0.295
local terms energy: -65.846013
where:
bonds (distance) C4'-P energy: -10.630
bonds (distance) P-C4' energy: -16.405
flat angles C4'-P-C4' energy: -17.347
flat angles P-C4'-P energy: -6.602
tors. eta vs tors. theta energy: -14.862
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -180.222718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.222718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.461891 (E_RNA)
where:
Base-Base interactions energy: -118.806
where: short stacking energy: -46.640
Base-Backbone interact. energy: -0.252
local terms energy: -63.404192
where:
bonds (distance) C4'-P energy: -17.002
bonds (distance) P-C4' energy: -14.419
flat angles C4'-P-C4' energy: -13.004
flat angles P-C4'-P energy: -7.681
tors. eta vs tors. theta energy: -11.298
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -124.111590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.111590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.468155 (E_RNA)
where:
Base-Base interactions energy: -76.685
where: short stacking energy: -27.981
Base-Backbone interact. energy: -0.513
local terms energy: -53.270223
where:
bonds (distance) C4'-P energy: -9.913
bonds (distance) P-C4' energy: -19.352
flat angles C4'-P-C4' energy: -10.434
flat angles P-C4'-P energy: -8.199
tors. eta vs tors. theta energy: -5.372
Dist. restrs. and SS energy: 6.357 (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: 7
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -235.415742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.415742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.624785 (E_RNA)
where:
Base-Base interactions energy: -156.547
where: short stacking energy: -71.851
Base-Backbone interact. energy: -0.280
local terms energy: -78.854959
where:
bonds (distance) C4'-P energy: -13.921
bonds (distance) P-C4' energy: -15.690
flat angles C4'-P-C4' energy: -14.798
flat angles P-C4'-P energy: -13.072
tors. eta vs tors. theta energy: -21.373
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -202.390875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.390875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.966092 (E_RNA)
where:
Base-Base interactions energy: -137.027
where: short stacking energy: -52.804
Base-Backbone interact. energy: -0.556
local terms energy: -68.802584
where:
bonds (distance) C4'-P energy: -12.123
bonds (distance) P-C4' energy: -18.885
flat angles C4'-P-C4' energy: -15.069
flat angles P-C4'-P energy: -12.025
tors. eta vs tors. theta energy: -10.701
Dist. restrs. and SS energy: 2.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -227.868229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.868229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.517510 (E_RNA)
where:
Base-Base interactions energy: -148.878
where: short stacking energy: -66.805
Base-Backbone interact. energy: -0.349
local terms energy: -79.290281
where:
bonds (distance) C4'-P energy: -10.159
bonds (distance) P-C4' energy: -19.016
flat angles C4'-P-C4' energy: -17.027
flat angles P-C4'-P energy: -13.179
tors. eta vs tors. theta energy: -19.909
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: 4, replica: 8
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -196.416721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.416721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.111550 (E_RNA)
where:
Base-Base interactions energy: -125.115
where: short stacking energy: -44.275
Base-Backbone interact. energy: -0.314
local terms energy: -72.744141
where:
bonds (distance) C4'-P energy: -13.056
bonds (distance) P-C4' energy: -20.405
flat angles C4'-P-C4' energy: -17.782
flat angles P-C4'-P energy: -9.651
tors. eta vs tors. theta energy: -11.851
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -203.980829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.980829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.668019 (E_RNA)
where:
Base-Base interactions energy: -139.482
where: short stacking energy: -58.050
Base-Backbone interact. energy: -0.062
local terms energy: -65.124422
where:
bonds (distance) C4'-P energy: -8.189
bonds (distance) P-C4' energy: -12.975
flat angles C4'-P-C4' energy: -16.273
flat angles P-C4'-P energy: -10.762
tors. eta vs tors. theta energy: -16.926
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -172.587318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.587318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.983561 (E_RNA)
where:
Base-Base interactions energy: -118.023
where: short stacking energy: -41.586
Base-Backbone interact. energy: 0.431
local terms energy: -55.392012
where:
bonds (distance) C4'-P energy: -15.457
bonds (distance) P-C4' energy: -13.740
flat angles C4'-P-C4' energy: -11.895
flat angles P-C4'-P energy: -9.316
tors. eta vs tors. theta energy: -4.983
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: 7, replica: 3
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -174.181099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.181099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.748234 (E_RNA)
where:
Base-Base interactions energy: -107.735
where: short stacking energy: -39.297
Base-Backbone interact. energy: -0.452
local terms energy: -67.561362
where:
bonds (distance) C4'-P energy: -12.879
bonds (distance) P-C4' energy: -14.460
flat angles C4'-P-C4' energy: -13.579
flat angles P-C4'-P energy: -13.276
tors. eta vs tors. theta energy: -13.367
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: 8, replica: 5
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -115.390991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.390991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.375039 (E_RNA)
where:
Base-Base interactions energy: -68.921
where: short stacking energy: -27.839
Base-Backbone interact. energy: -0.587
local terms energy: -50.866549
where:
bonds (distance) C4'-P energy: -12.567
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -5.225
flat angles P-C4'-P energy: -7.658
tors. eta vs tors. theta energy: -7.439
Dist. restrs. and SS energy: 4.984 (S_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: 299
Temperature: 0.900000
Total energy: -238.865646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.865646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.871632 (E_RNA)
where:
Base-Base interactions energy: -154.888
where: short stacking energy: -68.126
Base-Backbone interact. energy: -0.329
local terms energy: -84.590623
where:
bonds (distance) C4'-P energy: -11.823
bonds (distance) P-C4' energy: -20.338
flat angles C4'-P-C4' energy: -17.037
flat angles P-C4'-P energy: -14.310
tors. eta vs tors. theta energy: -21.083
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -229.060194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.060194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.478646 (E_RNA)
where:
Base-Base interactions energy: -148.263
where: short stacking energy: -64.399
Base-Backbone interact. energy: -0.302
local terms energy: -80.913634
where:
bonds (distance) C4'-P energy: -18.379
bonds (distance) P-C4' energy: -15.474
flat angles C4'-P-C4' energy: -20.107
flat angles P-C4'-P energy: -9.143
tors. eta vs tors. theta energy: -17.811
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -207.683384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.683384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.721957 (E_RNA)
where:
Base-Base interactions energy: -137.677
where: short stacking energy: -55.263
Base-Backbone interact. energy: -0.795
local terms energy: -69.325204
where:
bonds (distance) C4'-P energy: -16.681
bonds (distance) P-C4' energy: -17.376
flat angles C4'-P-C4' energy: -14.314
flat angles P-C4'-P energy: -8.324
tors. eta vs tors. theta energy: -12.630
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -202.336922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.336922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.880184 (E_RNA)
where:
Base-Base interactions energy: -134.903
where: short stacking energy: -52.196
Base-Backbone interact. energy: -1.338
local terms energy: -67.397752
where:
bonds (distance) C4'-P energy: -12.549
bonds (distance) P-C4' energy: -15.312
flat angles C4'-P-C4' energy: -16.072
flat angles P-C4'-P energy: -11.477
tors. eta vs tors. theta energy: -11.989
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -200.242825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.242825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.742741 (E_RNA)
where:
Base-Base interactions energy: -133.048
where: short stacking energy: -54.013
Base-Backbone interact. energy: -0.399
local terms energy: -67.303418
where:
bonds (distance) C4'-P energy: -10.571
bonds (distance) P-C4' energy: -18.539
flat angles C4'-P-C4' energy: -13.368
flat angles P-C4'-P energy: -14.362
tors. eta vs tors. theta energy: -10.464
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -154.852527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.852527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.695134 (E_RNA)
where:
Base-Base interactions energy: -97.132
where: short stacking energy: -31.362
Base-Backbone interact. energy: 0.693
local terms energy: -60.256162
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -13.691
flat angles C4'-P-C4' energy: -11.266
flat angles P-C4'-P energy: -12.775
tors. eta vs tors. theta energy: -6.331
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -164.309769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.309769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.932749 (E_RNA)
where:
Base-Base interactions energy: -104.546
where: short stacking energy: -35.361
Base-Backbone interact. energy: -0.738
local terms energy: -60.649041
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -12.726
flat angles C4'-P-C4' energy: -10.298
flat angles P-C4'-P energy: -14.924
tors. eta vs tors. theta energy: -8.569
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -114.520668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.520668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.503724 (E_RNA)
where:
Base-Base interactions energy: -80.221
where: short stacking energy: -28.164
Base-Backbone interact. energy: 0.297
local terms energy: -38.579517
where:
bonds (distance) C4'-P energy: -9.861
bonds (distance) P-C4' energy: -7.108
flat angles C4'-P-C4' energy: -12.123
flat angles P-C4'-P energy: -7.697
tors. eta vs tors. theta energy: -1.791
Dist. restrs. and SS energy: 3.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -242.823688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.823688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.421495 (E_RNA)
where:
Base-Base interactions energy: -155.391
where: short stacking energy: -72.325
Base-Backbone interact. energy: -0.312
local terms energy: -87.718816
where:
bonds (distance) C4'-P energy: -16.702
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -18.583
flat angles P-C4'-P energy: -13.442
tors. eta vs tors. theta energy: -21.565
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -235.363763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.363763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.410720 (E_RNA)
where:
Base-Base interactions energy: -156.031
where: short stacking energy: -67.408
Base-Backbone interact. energy: -0.550
local terms energy: -79.245997
where:
bonds (distance) C4'-P energy: -17.928
bonds (distance) P-C4' energy: -11.501
flat angles C4'-P-C4' energy: -18.023
flat angles P-C4'-P energy: -11.784
tors. eta vs tors. theta energy: -20.011
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -205.698313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.698313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.797535 (E_RNA)
where:
Base-Base interactions energy: -143.933
where: short stacking energy: -55.399
Base-Backbone interact. energy: 0.985
local terms energy: -63.380080
where:
bonds (distance) C4'-P energy: -12.236
bonds (distance) P-C4' energy: -18.237
flat angles C4'-P-C4' energy: -12.387
flat angles P-C4'-P energy: -8.592
tors. eta vs tors. theta energy: -11.928
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -199.807216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.807216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.919291 (E_RNA)
where:
Base-Base interactions energy: -129.153
where: short stacking energy: -44.092
Base-Backbone interact. energy: -0.822
local terms energy: -69.944211
where:
bonds (distance) C4'-P energy: -18.711
bonds (distance) P-C4' energy: -17.845
flat angles C4'-P-C4' energy: -10.956
flat angles P-C4'-P energy: -13.167
tors. eta vs tors. theta energy: -9.265
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: 5, replica: 6
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -191.796229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.796229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.416134 (E_RNA)
where:
Base-Base interactions energy: -137.497
where: short stacking energy: -52.791
Base-Backbone interact. energy: -0.459
local terms energy: -54.459969
where:
bonds (distance) C4'-P energy: -13.018
bonds (distance) P-C4' energy: -12.188
flat angles C4'-P-C4' energy: -9.755
flat angles P-C4'-P energy: -8.523
tors. eta vs tors. theta energy: -10.975
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: 6, replica: 2
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -171.624863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.624863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.827458 (E_RNA)
where:
Base-Base interactions energy: -113.760
where: short stacking energy: -44.330
Base-Backbone interact. energy: -1.188
local terms energy: -56.878743
where:
bonds (distance) C4'-P energy: -14.868
bonds (distance) P-C4' energy: -10.731
flat angles C4'-P-C4' energy: -18.617
flat angles P-C4'-P energy: -3.851
tors. eta vs tors. theta energy: -8.811
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -135.275898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.275898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.761833 (E_RNA)
where:
Base-Base interactions energy: -87.305
where: short stacking energy: -33.591
Base-Backbone interact. energy: 0.820
local terms energy: -53.277074
where:
bonds (distance) C4'-P energy: -14.249
bonds (distance) P-C4' energy: -14.200
flat angles C4'-P-C4' energy: -9.302
flat angles P-C4'-P energy: -10.137
tors. eta vs tors. theta energy: -5.389
Dist. restrs. and SS energy: 4.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -158.694695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.694695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.960210 (E_RNA)
where:
Base-Base interactions energy: -106.561
where: short stacking energy: -37.936
Base-Backbone interact. energy: 0.221
local terms energy: -56.620089
where:
bonds (distance) C4'-P energy: -13.432
bonds (distance) P-C4' energy: -13.485
flat angles C4'-P-C4' energy: -15.341
flat angles P-C4'-P energy: -6.941
tors. eta vs tors. theta energy: -7.421
Dist. restrs. and SS energy: 4.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -237.738950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.738950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.955388 (E_RNA)
where:
Base-Base interactions energy: -161.202
where: short stacking energy: -67.696
Base-Backbone interact. energy: -0.173
local terms energy: -76.580311
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -14.933
flat angles C4'-P-C4' energy: -16.373
flat angles P-C4'-P energy: -11.449
tors. eta vs tors. theta energy: -17.367
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -237.642937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.642937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.696873 (E_RNA)
where:
Base-Base interactions energy: -155.232
where: short stacking energy: -71.516
Base-Backbone interact. energy: -0.339
local terms energy: -82.126014
where:
bonds (distance) C4'-P energy: -17.850
bonds (distance) P-C4' energy: -13.879
flat angles C4'-P-C4' energy: -16.643
flat angles P-C4'-P energy: -12.752
tors. eta vs tors. theta energy: -21.002
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: 301
Temperature: 1.028571
Total energy: -205.613720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.613720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.615939 (E_RNA)
where:
Base-Base interactions energy: -140.326
where: short stacking energy: -57.142
Base-Backbone interact. energy: -0.174
local terms energy: -70.216551
where:
bonds (distance) C4'-P energy: -13.544
bonds (distance) P-C4' energy: -18.161
flat angles C4'-P-C4' energy: -16.654
flat angles P-C4'-P energy: -10.996
tors. eta vs tors. theta energy: -10.862
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.101 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -194.697005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.697005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.784655 (E_RNA)
where:
Base-Base interactions energy: -140.144
where: short stacking energy: -59.881
Base-Backbone interact. energy: -0.472
local terms energy: -55.168392
where:
bonds (distance) C4'-P energy: -14.872
bonds (distance) P-C4' energy: -10.994
flat angles C4'-P-C4' energy: -11.788
flat angles P-C4'-P energy: -7.327
tors. eta vs tors. theta energy: -10.187
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -201.160200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.160200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.470179 (E_RNA)
where:
Base-Base interactions energy: -137.039
where: short stacking energy: -56.605
Base-Backbone interact. energy: -0.656
local terms energy: -65.539892
where:
bonds (distance) C4'-P energy: -11.680
bonds (distance) P-C4' energy: -13.070
flat angles C4'-P-C4' energy: -15.210
flat angles P-C4'-P energy: -9.125
tors. eta vs tors. theta energy: -16.455
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -191.975734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.975734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.381448 (E_RNA)
where:
Base-Base interactions energy: -127.207
where: short stacking energy: -44.366
Base-Backbone interact. energy: -2.034
local terms energy: -63.139834
where:
bonds (distance) C4'-P energy: -18.358
bonds (distance) P-C4' energy: -8.059
flat angles C4'-P-C4' energy: -11.605
flat angles P-C4'-P energy: -10.803
tors. eta vs tors. theta energy: -14.315
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: 5
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -148.051806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.051806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.060831 (E_RNA)
where:
Base-Base interactions energy: -89.384
where: short stacking energy: -26.401
Base-Backbone interact. energy: -0.544
local terms energy: -61.132754
where:
bonds (distance) C4'-P energy: -10.366
bonds (distance) P-C4' energy: -16.240
flat angles C4'-P-C4' energy: -15.367
flat angles P-C4'-P energy: -10.670
tors. eta vs tors. theta energy: -8.490
Dist. restrs. and SS energy: 3.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -177.274984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.274984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.821619 (E_RNA)
where:
Base-Base interactions energy: -115.174
where: short stacking energy: -47.995
Base-Backbone interact. energy: 0.050
local terms energy: -63.698185
where:
bonds (distance) C4'-P energy: -15.068
bonds (distance) P-C4' energy: -11.301
flat angles C4'-P-C4' energy: -16.759
flat angles P-C4'-P energy: -3.593
tors. eta vs tors. theta energy: -16.977
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -241.178118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.178118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.353833 (E_RNA)
where:
Base-Base interactions energy: -155.360
where: short stacking energy: -70.021
Base-Backbone interact. energy: -0.181
local terms energy: -85.975295
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -17.550
flat angles C4'-P-C4' energy: -16.476
flat angles P-C4'-P energy: -15.028
tors. eta vs tors. theta energy: -18.444
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -237.947141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.947141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.421287 (E_RNA)
where:
Base-Base interactions energy: -152.830
where: short stacking energy: -67.272
Base-Backbone interact. energy: -0.378
local terms energy: -85.212988
where:
bonds (distance) C4'-P energy: -16.651
bonds (distance) P-C4' energy: -17.728
flat angles C4'-P-C4' energy: -19.515
flat angles P-C4'-P energy: -14.173
tors. eta vs tors. theta energy: -17.145
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: 1
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -206.480481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.480481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.743105 (E_RNA)
where:
Base-Base interactions energy: -137.109
where: short stacking energy: -56.385
Base-Backbone interact. energy: -0.039
local terms energy: -71.158477
where:
bonds (distance) C4'-P energy: -13.523
bonds (distance) P-C4' energy: -14.959
flat angles C4'-P-C4' energy: -17.321
flat angles P-C4'-P energy: -11.285
tors. eta vs tors. theta energy: -14.071
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -212.610031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.610031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.055518 (E_RNA)
where:
Base-Base interactions energy: -141.811
where: short stacking energy: -63.759
Base-Backbone interact. energy: -0.181
local terms energy: -71.062962
where:
bonds (distance) C4'-P energy: -12.691
bonds (distance) P-C4' energy: -20.455
flat angles C4'-P-C4' energy: -14.451
flat angles P-C4'-P energy: -6.849
tors. eta vs tors. theta energy: -16.617
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: 2
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -197.453145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.453145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.657269 (E_RNA)
where:
Base-Base interactions energy: -131.082
where: short stacking energy: -42.103
Base-Backbone interact. energy: 0.527
local terms energy: -67.102389
where:
bonds (distance) C4'-P energy: -16.111
bonds (distance) P-C4' energy: -17.049
flat angles C4'-P-C4' energy: -14.022
flat angles P-C4'-P energy: -9.657
tors. eta vs tors. theta energy: -10.263
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: 302
Temperature: 1.221429
Total energy: -185.927381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.927381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.464434 (E_RNA)
where:
Base-Base interactions energy: -124.813
where: short stacking energy: -47.937
Base-Backbone interact. energy: -0.666
local terms energy: -62.254553
where:
bonds (distance) C4'-P energy: -16.984
bonds (distance) P-C4' energy: -14.680
flat angles C4'-P-C4' energy: -13.403
flat angles P-C4'-P energy: -7.064
tors. eta vs tors. theta energy: -10.123
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -150.514223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.514223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.477822 (E_RNA)
where:
Base-Base interactions energy: -107.279
where: short stacking energy: -41.654
Base-Backbone interact. energy: -0.102
local terms energy: -44.096710
where:
bonds (distance) C4'-P energy: -12.182
bonds (distance) P-C4' energy: -15.515
flat angles C4'-P-C4' energy: -8.713
flat angles P-C4'-P energy: -2.193
tors. eta vs tors. theta energy: -5.494
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -159.966076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.966076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.119429 (E_RNA)
where:
Base-Base interactions energy: -108.585
where: short stacking energy: -41.789
Base-Backbone interact. energy: -0.493
local terms energy: -55.041446
where:
bonds (distance) C4'-P energy: -13.106
bonds (distance) P-C4' energy: -17.222
flat angles C4'-P-C4' energy: -11.617
flat angles P-C4'-P energy: -3.361
tors. eta vs tors. theta energy: -9.736
Dist. restrs. and SS energy: 4.153 (S_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: 303
Temperature: 0.900000
Total energy: -240.472169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.472169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.692197 (E_RNA)
where:
Base-Base interactions energy: -156.295
where: short stacking energy: -63.316
Base-Backbone interact. energy: 0.119
local terms energy: -84.840934
where:
bonds (distance) C4'-P energy: -15.649
bonds (distance) P-C4' energy: -18.217
flat angles C4'-P-C4' energy: -19.281
flat angles P-C4'-P energy: -14.801
tors. eta vs tors. theta energy: -16.892
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -232.826348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.826348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.937734 (E_RNA)
where:
Base-Base interactions energy: -153.187
where: short stacking energy: -63.428
Base-Backbone interact. energy: -0.368
local terms energy: -79.957031
where:
bonds (distance) C4'-P energy: -15.427
bonds (distance) P-C4' energy: -19.132
flat angles C4'-P-C4' energy: -14.716
flat angles P-C4'-P energy: -10.221
tors. eta vs tors. theta energy: -20.461
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -205.612166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.612166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.696532 (E_RNA)
where:
Base-Base interactions energy: -135.142
where: short stacking energy: -53.186
Base-Backbone interact. energy: -0.310
local terms energy: -71.502740
where:
bonds (distance) C4'-P energy: -16.478
bonds (distance) P-C4' energy: -15.148
flat angles C4'-P-C4' energy: -15.726
flat angles P-C4'-P energy: -13.909
tors. eta vs tors. theta energy: -10.242
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -188.883962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.883962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.397458 (E_RNA)
where:
Base-Base interactions energy: -132.206
where: short stacking energy: -47.891
Base-Backbone interact. energy: -0.517
local terms energy: -56.674552
where:
bonds (distance) C4'-P energy: -10.816
bonds (distance) P-C4' energy: -11.021
flat angles C4'-P-C4' energy: -10.439
flat angles P-C4'-P energy: -9.982
tors. eta vs tors. theta energy: -14.417
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: 6
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -198.330714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.330714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.648954 (E_RNA)
where:
Base-Base interactions energy: -139.905
where: short stacking energy: -58.523
Base-Backbone interact. energy: -1.205
local terms energy: -57.539171
where:
bonds (distance) C4'-P energy: -18.823
bonds (distance) P-C4' energy: -11.082
flat angles C4'-P-C4' energy: -8.630
flat angles P-C4'-P energy: -5.940
tors. eta vs tors. theta energy: -13.065
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -206.964568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.964568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.456263 (E_RNA)
where:
Base-Base interactions energy: -135.129
where: short stacking energy: -54.821
Base-Backbone interact. energy: -0.168
local terms energy: -72.158795
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -15.017
flat angles P-C4'-P energy: -9.039
tors. eta vs tors. theta energy: -13.601
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: 7, replica: 3
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -157.629344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.629344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.185331 (E_RNA)
where:
Base-Base interactions energy: -100.082
where: short stacking energy: -40.027
Base-Backbone interact. energy: -0.742
local terms energy: -62.031381
where:
bonds (distance) C4'-P energy: -10.330
bonds (distance) P-C4' energy: -11.486
flat angles C4'-P-C4' energy: -16.182
flat angles P-C4'-P energy: -13.661
tors. eta vs tors. theta energy: -10.372
Dist. restrs. and SS energy: 4.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -151.249513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.249513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.222612 (E_RNA)
where:
Base-Base interactions energy: -99.323
where: short stacking energy: -38.868
Base-Backbone interact. energy: -0.301
local terms energy: -54.598360
where:
bonds (distance) C4'-P energy: -12.397
bonds (distance) P-C4' energy: -12.656
flat angles C4'-P-C4' energy: -11.773
flat angles P-C4'-P energy: -7.002
tors. eta vs tors. theta energy: -10.770
Dist. restrs. and SS energy: 2.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -228.918205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.918205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.956452 (E_RNA)
where:
Base-Base interactions energy: -149.792
where: short stacking energy: -66.940
Base-Backbone interact. energy: -0.349
local terms energy: -80.323993
where:
bonds (distance) C4'-P energy: -18.790
bonds (distance) P-C4' energy: -17.697
flat angles C4'-P-C4' energy: -13.401
flat angles P-C4'-P energy: -9.997
tors. eta vs tors. theta energy: -20.439
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -235.563579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.563579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.762067 (E_RNA)
where:
Base-Base interactions energy: -158.026
where: short stacking energy: -71.841
Base-Backbone interact. energy: 0.062
local terms energy: -77.797902
where:
bonds (distance) C4'-P energy: -17.072
bonds (distance) P-C4' energy: -14.517
flat angles C4'-P-C4' energy: -18.868
flat angles P-C4'-P energy: -6.375
tors. eta vs tors. theta energy: -20.966
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: 1
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -194.506642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.506642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.741941 (E_RNA)
where:
Base-Base interactions energy: -128.248
where: short stacking energy: -45.223
Base-Backbone interact. energy: -0.408
local terms energy: -66.492249
where:
bonds (distance) C4'-P energy: -12.605
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -10.086
flat angles P-C4'-P energy: -11.491
tors. eta vs tors. theta energy: -14.394
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -187.684771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.684771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.586592 (E_RNA)
where:
Base-Base interactions energy: -118.440
where: short stacking energy: -40.327
Base-Backbone interact. energy: -1.239
local terms energy: -69.907750
where:
bonds (distance) C4'-P energy: -16.964
bonds (distance) P-C4' energy: -17.377
flat angles C4'-P-C4' energy: -17.907
flat angles P-C4'-P energy: -9.756
tors. eta vs tors. theta energy: -7.903
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -185.293144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.293144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.296236 (E_RNA)
where:
Base-Base interactions energy: -123.863
where: short stacking energy: -45.557
Base-Backbone interact. energy: -1.076
local terms energy: -61.393877
where:
bonds (distance) C4'-P energy: -18.411
bonds (distance) P-C4' energy: -7.936
flat angles C4'-P-C4' energy: -15.011
flat angles P-C4'-P energy: -6.056
tors. eta vs tors. theta energy: -13.980
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -180.413714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.413714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.232750 (E_RNA)
where:
Base-Base interactions energy: -125.088
where: short stacking energy: -45.162
Base-Backbone interact. energy: -0.237
local terms energy: -55.907707
where:
bonds (distance) C4'-P energy: -9.832
bonds (distance) P-C4' energy: -9.725
flat angles C4'-P-C4' energy: -14.240
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -9.623
Dist. restrs. and SS energy: 0.819 (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: 5
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -159.620697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.620697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.408494 (E_RNA)
where:
Base-Base interactions energy: -100.807
where: short stacking energy: -36.237
Base-Backbone interact. energy: -0.394
local terms energy: -62.207344
where:
bonds (distance) C4'-P energy: -16.110
bonds (distance) P-C4' energy: -16.319
flat angles C4'-P-C4' energy: -14.391
flat angles P-C4'-P energy: -6.821
tors. eta vs tors. theta energy: -8.566
Dist. restrs. and SS energy: 3.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -158.272957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.272957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.377935 (E_RNA)
where:
Base-Base interactions energy: -114.025
where: short stacking energy: -42.669
Base-Backbone interact. energy: -0.499
local terms energy: -44.854363
where:
bonds (distance) C4'-P energy: -9.769
bonds (distance) P-C4' energy: -8.228
flat angles C4'-P-C4' energy: -15.315
flat angles P-C4'-P energy: -3.642
tors. eta vs tors. theta energy: -7.901
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -241.237975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.237975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.456837 (E_RNA)
where:
Base-Base interactions energy: -156.569
where: short stacking energy: -69.220
Base-Backbone interact. energy: -0.516
local terms energy: -84.825226
where:
bonds (distance) C4'-P energy: -19.575
bonds (distance) P-C4' energy: -16.440
flat angles C4'-P-C4' energy: -16.561
flat angles P-C4'-P energy: -12.009
tors. eta vs tors. theta energy: -20.240
Dist. restrs. and SS energy: 0.219 (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: 7
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -228.350646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.350646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.806600 (E_RNA)
where:
Base-Base interactions energy: -151.009
where: short stacking energy: -72.785
Base-Backbone interact. energy: -0.274
local terms energy: -77.523872
where:
bonds (distance) C4'-P energy: -12.830
bonds (distance) P-C4' energy: -13.736
flat angles C4'-P-C4' energy: -15.256
flat angles P-C4'-P energy: -16.404
tors. eta vs tors. theta energy: -19.298
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -212.102112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.102112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.349705 (E_RNA)
where:
Base-Base interactions energy: -139.643
where: short stacking energy: -47.545
Base-Backbone interact. energy: -0.030
local terms energy: -72.676803
where:
bonds (distance) C4'-P energy: -17.148
bonds (distance) P-C4' energy: -13.907
flat angles C4'-P-C4' energy: -17.775
flat angles P-C4'-P energy: -13.772
tors. eta vs tors. theta energy: -10.075
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: 4, replica: 8
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -191.709696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.709696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.190902 (E_RNA)
where:
Base-Base interactions energy: -118.427
where: short stacking energy: -51.562
Base-Backbone interact. energy: -2.077
local terms energy: -74.687087
where:
bonds (distance) C4'-P energy: -15.892
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -15.634
flat angles P-C4'-P energy: -11.961
tors. eta vs tors. theta energy: -13.266
Dist. restrs. and SS energy: 3.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -188.586686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.586686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.174828 (E_RNA)
where:
Base-Base interactions energy: -126.744
where: short stacking energy: -50.001
Base-Backbone interact. energy: -1.611
local terms energy: -60.820148
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -14.521
flat angles C4'-P-C4' energy: -11.040
flat angles P-C4'-P energy: -8.777
tors. eta vs tors. theta energy: -9.126
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -169.478365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.478365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.020820 (E_RNA)
where:
Base-Base interactions energy: -113.835
where: short stacking energy: -36.002
Base-Backbone interact. energy: -0.684
local terms energy: -56.501016
where:
bonds (distance) C4'-P energy: -17.184
bonds (distance) P-C4' energy: -15.508
flat angles C4'-P-C4' energy: -10.236
flat angles P-C4'-P energy: -7.921
tors. eta vs tors. theta energy: -5.651
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -189.127577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.127577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.709375 (E_RNA)
where:
Base-Base interactions energy: -127.605
where: short stacking energy: -52.473
Base-Backbone interact. energy: -0.044
local terms energy: -62.060368
where:
bonds (distance) C4'-P energy: -14.872
bonds (distance) P-C4' energy: -11.600
flat angles C4'-P-C4' energy: -14.006
flat angles P-C4'-P energy: -10.428
tors. eta vs tors. theta energy: -11.155
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -168.348744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.348744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.917218 (E_RNA)
where:
Base-Base interactions energy: -112.413
where: short stacking energy: -41.345
Base-Backbone interact. energy: -0.277
local terms energy: -58.851136
where:
bonds (distance) C4'-P energy: -14.998
bonds (distance) P-C4' energy: -17.375
flat angles C4'-P-C4' energy: -5.184
flat angles P-C4'-P energy: -9.092
tors. eta vs tors. theta energy: -12.202
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -234.179831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.179831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.298642 (E_RNA)
where:
Base-Base interactions energy: -151.909
where: short stacking energy: -62.576
Base-Backbone interact. energy: -0.830
local terms energy: -81.560150
where:
bonds (distance) C4'-P energy: -14.943
bonds (distance) P-C4' energy: -17.340
flat angles C4'-P-C4' energy: -18.865
flat angles P-C4'-P energy: -10.798
tors. eta vs tors. theta energy: -19.615
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: 2, replica: 7
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -232.533239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.533239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.977305 (E_RNA)
where:
Base-Base interactions energy: -157.574
where: short stacking energy: -68.569
Base-Backbone interact. energy: -0.261
local terms energy: -75.142673
where:
bonds (distance) C4'-P energy: -11.095
bonds (distance) P-C4' energy: -15.602
flat angles C4'-P-C4' energy: -19.767
flat angles P-C4'-P energy: -7.910
tors. eta vs tors. theta energy: -20.770
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: 306
Temperature: 1.028571
Total energy: -212.540262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.540262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.327266 (E_RNA)
where:
Base-Base interactions energy: -138.643
where: short stacking energy: -55.486
Base-Backbone interact. energy: -0.866
local terms energy: -74.023953
where:
bonds (distance) C4'-P energy: -18.056
bonds (distance) P-C4' energy: -15.163
flat angles C4'-P-C4' energy: -14.683
flat angles P-C4'-P energy: -12.822
tors. eta vs tors. theta energy: -13.299
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -203.760364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.760364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.880222 (E_RNA)
where:
Base-Base interactions energy: -128.676
where: short stacking energy: -48.384
Base-Backbone interact. energy: 1.236
local terms energy: -76.440857
where:
bonds (distance) C4'-P energy: -18.482
bonds (distance) P-C4' energy: -20.538
flat angles C4'-P-C4' energy: -15.567
flat angles P-C4'-P energy: -11.144
tors. eta vs tors. theta energy: -10.710
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: 2
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -178.009267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.009267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.381287 (E_RNA)
where:
Base-Base interactions energy: -114.393
where: short stacking energy: -44.383
Base-Backbone interact. energy: 0.310
local terms energy: -65.298699
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -14.045
flat angles C4'-P-C4' energy: -13.989
flat angles P-C4'-P energy: -11.406
tors. eta vs tors. theta energy: -9.127
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -172.940835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.940835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.857645 (E_RNA)
where:
Base-Base interactions energy: -118.462
where: short stacking energy: -38.448
Base-Backbone interact. energy: -0.842
local terms energy: -56.553987
where:
bonds (distance) C4'-P energy: -14.306
bonds (distance) P-C4' energy: -14.920
flat angles C4'-P-C4' energy: -15.208
flat angles P-C4'-P energy: -5.873
tors. eta vs tors. theta energy: -6.246
Dist. restrs. and SS energy: 2.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -191.026350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.026350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.538281 (E_RNA)
where:
Base-Base interactions energy: -125.750
where: short stacking energy: -50.415
Base-Backbone interact. energy: -0.214
local terms energy: -67.485549
where:
bonds (distance) C4'-P energy: -14.335
bonds (distance) P-C4' energy: -18.463
flat angles C4'-P-C4' energy: -14.697
flat angles P-C4'-P energy: -7.162
tors. eta vs tors. theta energy: -12.828
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -145.123065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.123065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.650754 (E_RNA)
where:
Base-Base interactions energy: -88.548
where: short stacking energy: -35.396
Base-Backbone interact. energy: 2.360
local terms energy: -61.462642
where:
bonds (distance) C4'-P energy: -12.291
bonds (distance) P-C4' energy: -13.608
flat angles C4'-P-C4' energy: -10.889
flat angles P-C4'-P energy: -13.884
tors. eta vs tors. theta energy: -10.791
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -245.484154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.484154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.846849 (E_RNA)
where:
Base-Base interactions energy: -157.214
where: short stacking energy: -69.301
Base-Backbone interact. energy: -0.484
local terms energy: -88.149573
where:
bonds (distance) C4'-P energy: -18.902
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -17.341
flat angles P-C4'-P energy: -14.045
tors. eta vs tors. theta energy: -21.199
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: 2, replica: 7
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -226.753335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.753335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.005499 (E_RNA)
where:
Base-Base interactions energy: -146.036
where: short stacking energy: -58.848
Base-Backbone interact. energy: -0.211
local terms energy: -80.758215
where:
bonds (distance) C4'-P energy: -16.778
bonds (distance) P-C4' energy: -13.801
flat angles C4'-P-C4' energy: -17.376
flat angles P-C4'-P energy: -14.619
tors. eta vs tors. theta energy: -18.184
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -198.396679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.396679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.698901 (E_RNA)
where:
Base-Base interactions energy: -125.443
where: short stacking energy: -51.115
Base-Backbone interact. energy: -1.044
local terms energy: -72.211788
where:
bonds (distance) C4'-P energy: -13.393
bonds (distance) P-C4' energy: -17.323
flat angles C4'-P-C4' energy: -17.350
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -14.229
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -192.996261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.996261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.355481 (E_RNA)
where:
Base-Base interactions energy: -131.160
where: short stacking energy: -46.157
Base-Backbone interact. energy: -0.226
local terms energy: -61.969539
where:
bonds (distance) C4'-P energy: -15.746
bonds (distance) P-C4' energy: -16.900
flat angles C4'-P-C4' energy: -13.259
flat angles P-C4'-P energy: -8.659
tors. eta vs tors. theta energy: -7.405
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -169.854995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.854995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.131433 (E_RNA)
where:
Base-Base interactions energy: -115.107
where: short stacking energy: -38.401
Base-Backbone interact. energy: 0.567
local terms energy: -55.591436
where:
bonds (distance) C4'-P energy: -11.011
bonds (distance) P-C4' energy: -15.008
flat angles C4'-P-C4' energy: -18.621
flat angles P-C4'-P energy: -5.816
tors. eta vs tors. theta energy: -5.136
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -185.467174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.467174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.845330 (E_RNA)
where:
Base-Base interactions energy: -125.972
where: short stacking energy: -49.168
Base-Backbone interact. energy: -0.516
local terms energy: -60.356650
where:
bonds (distance) C4'-P energy: -14.890
bonds (distance) P-C4' energy: -10.328
flat angles C4'-P-C4' energy: -11.554
flat angles P-C4'-P energy: -9.903
tors. eta vs tors. theta energy: -13.682
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -150.945855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.945855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.731694 (E_RNA)
where:
Base-Base interactions energy: -98.805
where: short stacking energy: -38.972
Base-Backbone interact. energy: -0.308
local terms energy: -57.618237
where:
bonds (distance) C4'-P energy: -12.729
bonds (distance) P-C4' energy: -14.384
flat angles C4'-P-C4' energy: -15.843
flat angles P-C4'-P energy: -5.243
tors. eta vs tors. theta energy: -9.419
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: 8, replica: 3
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -142.905401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.905401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.270003 (E_RNA)
where:
Base-Base interactions energy: -86.515
where: short stacking energy: -38.004
Base-Backbone interact. energy: -0.212
local terms energy: -59.751611
where:
bonds (distance) C4'-P energy: -13.689
bonds (distance) P-C4' energy: -11.136
flat angles C4'-P-C4' energy: -15.871
flat angles P-C4'-P energy: -7.995
tors. eta vs tors. theta energy: -11.060
Dist. restrs. and SS energy: 2.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -233.149477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.149477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.728383 (E_RNA)
where:
Base-Base interactions energy: -151.828
where: short stacking energy: -64.727
Base-Backbone interact. energy: -0.369
local terms energy: -81.530689
where:
bonds (distance) C4'-P energy: -16.819
bonds (distance) P-C4' energy: -12.312
flat angles C4'-P-C4' energy: -19.782
flat angles P-C4'-P energy: -13.780
tors. eta vs tors. theta energy: -18.838
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -227.554896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.554896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.283545 (E_RNA)
where:
Base-Base interactions energy: -156.831
where: short stacking energy: -71.365
Base-Backbone interact. energy: -0.296
local terms energy: -71.170612
where:
bonds (distance) C4'-P energy: -14.828
bonds (distance) P-C4' energy: -13.814
flat angles C4'-P-C4' energy: -10.436
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -18.503
Dist. restrs. and SS energy: 0.729 (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: 308
Temperature: 1.028571
Total energy: -202.009400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.009400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.920294 (E_RNA)
where:
Base-Base interactions energy: -131.420
where: short stacking energy: -50.797
Base-Backbone interact. energy: -0.745
local terms energy: -70.755683
where:
bonds (distance) C4'-P energy: -14.759
bonds (distance) P-C4' energy: -19.192
flat angles C4'-P-C4' energy: -13.882
flat angles P-C4'-P energy: -8.448
tors. eta vs tors. theta energy: -14.475
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -195.740675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.740675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.198006 (E_RNA)
where:
Base-Base interactions energy: -117.744
where: short stacking energy: -40.650
Base-Backbone interact. energy: -0.713
local terms energy: -77.740684
where:
bonds (distance) C4'-P energy: -19.132
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -18.066
flat angles P-C4'-P energy: -10.580
tors. eta vs tors. theta energy: -11.098
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -193.936289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.936289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.069459 (E_RNA)
where:
Base-Base interactions energy: -126.073
where: short stacking energy: -46.902
Base-Backbone interact. energy: -0.988
local terms energy: -67.008503
where:
bonds (distance) C4'-P energy: -14.429
bonds (distance) P-C4' energy: -15.670
flat angles C4'-P-C4' energy: -15.182
flat angles P-C4'-P energy: -9.934
tors. eta vs tors. theta energy: -11.793
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: 2
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -174.931988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.931988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.067589 (E_RNA)
where:
Base-Base interactions energy: -123.232
where: short stacking energy: -45.553
Base-Backbone interact. energy: 0.235
local terms energy: -53.070999
where:
bonds (distance) C4'-P energy: -11.963
bonds (distance) P-C4' energy: -10.918
flat angles C4'-P-C4' energy: -11.090
flat angles P-C4'-P energy: -8.289
tors. eta vs tors. theta energy: -10.811
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -149.784963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.784963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.569889 (E_RNA)
where:
Base-Base interactions energy: -98.174
where: short stacking energy: -40.118
Base-Backbone interact. energy: -0.086
local terms energy: -57.340197
where:
bonds (distance) C4'-P energy: -13.615
bonds (distance) P-C4' energy: -15.405
flat angles C4'-P-C4' energy: -14.604
flat angles P-C4'-P energy: -3.820
tors. eta vs tors. theta energy: -9.897
Dist. restrs. and SS energy: 4.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -134.802628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.802628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.905090 (E_RNA)
where:
Base-Base interactions energy: -93.527
where: short stacking energy: -34.230
Base-Backbone interact. energy: -0.199
local terms energy: -47.179127
where:
bonds (distance) C4'-P energy: -10.124
bonds (distance) P-C4' energy: -11.616
flat angles C4'-P-C4' energy: -10.558
flat angles P-C4'-P energy: -10.383
tors. eta vs tors. theta energy: -4.498
Dist. restrs. and SS energy: 6.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -238.056148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.056148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.093311 (E_RNA)
where:
Base-Base interactions energy: -160.033
where: short stacking energy: -72.282
Base-Backbone interact. energy: -0.355
local terms energy: -77.705508
where:
bonds (distance) C4'-P energy: -17.975
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -14.384
flat angles P-C4'-P energy: -11.570
tors. eta vs tors. theta energy: -16.486
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -236.279917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.279917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.373413 (E_RNA)
where:
Base-Base interactions energy: -156.425
where: short stacking energy: -67.875
Base-Backbone interact. energy: -0.345
local terms energy: -80.487337
where:
bonds (distance) C4'-P energy: -17.994
bonds (distance) P-C4' energy: -14.849
flat angles C4'-P-C4' energy: -18.757
flat angles P-C4'-P energy: -9.805
tors. eta vs tors. theta energy: -19.083
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -221.208517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.208517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.569843 (E_RNA)
where:
Base-Base interactions energy: -154.856
where: short stacking energy: -59.412
Base-Backbone interact. energy: 0.002
local terms energy: -67.716522
where:
bonds (distance) C4'-P energy: -10.148
bonds (distance) P-C4' energy: -21.001
flat angles C4'-P-C4' energy: -14.992
flat angles P-C4'-P energy: -9.005
tors. eta vs tors. theta energy: -12.571
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -211.549643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.549643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.564628 (E_RNA)
where:
Base-Base interactions energy: -142.603
where: short stacking energy: -55.413
Base-Backbone interact. energy: 0.326
local terms energy: -69.287301
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -14.689
flat angles C4'-P-C4' energy: -15.706
flat angles P-C4'-P energy: -8.022
tors. eta vs tors. theta energy: -13.729
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: 5, replica: 6
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -187.925637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.925637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.498433 (E_RNA)
where:
Base-Base interactions energy: -129.056
where: short stacking energy: -49.117
Base-Backbone interact. energy: -0.082
local terms energy: -59.551613
where:
bonds (distance) C4'-P energy: -12.179
bonds (distance) P-C4' energy: -14.569
flat angles C4'-P-C4' energy: -10.915
flat angles P-C4'-P energy: -11.338
tors. eta vs tors. theta energy: -10.550
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -150.508316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.508316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.570072 (E_RNA)
where:
Base-Base interactions energy: -93.124
where: short stacking energy: -32.223
Base-Backbone interact. energy: -0.793
local terms energy: -58.653542
where:
bonds (distance) C4'-P energy: -12.837
bonds (distance) P-C4' energy: -19.492
flat angles C4'-P-C4' energy: -11.142
flat angles P-C4'-P energy: -6.584
tors. eta vs tors. theta energy: -8.598
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -160.393958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.393958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.567665 (E_RNA)
where:
Base-Base interactions energy: -105.445
where: short stacking energy: -39.178
Base-Backbone interact. energy: -0.402
local terms energy: -55.720718
where:
bonds (distance) C4'-P energy: -15.940
bonds (distance) P-C4' energy: -16.146
flat angles C4'-P-C4' energy: -4.473
flat angles P-C4'-P energy: -7.428
tors. eta vs tors. theta energy: -11.733
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -131.511191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.511191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.999904 (E_RNA)
where:
Base-Base interactions energy: -83.934
where: short stacking energy: -26.889
Base-Backbone interact. energy: -0.247
local terms energy: -52.725623
where:
bonds (distance) C4'-P energy: -10.952
bonds (distance) P-C4' energy: -17.967
flat angles C4'-P-C4' energy: -11.214
flat angles P-C4'-P energy: -11.478
tors. eta vs tors. theta energy: -1.115
Dist. restrs. and SS energy: 4.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -237.142183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.142183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.503861 (E_RNA)
where:
Base-Base interactions energy: -157.002
where: short stacking energy: -69.956
Base-Backbone interact. energy: -0.789
local terms energy: -80.405390
where:
bonds (distance) C4'-P energy: -19.667
bonds (distance) P-C4' energy: -19.059
flat angles C4'-P-C4' energy: -14.814
flat angles P-C4'-P energy: -8.903
tors. eta vs tors. theta energy: -17.962
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -233.118259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.118259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.311462 (E_RNA)
where:
Base-Base interactions energy: -151.407
where: short stacking energy: -67.648
Base-Backbone interact. energy: -0.329
local terms energy: -81.575661
where:
bonds (distance) C4'-P energy: -14.191
bonds (distance) P-C4' energy: -17.880
flat angles C4'-P-C4' energy: -18.284
flat angles P-C4'-P energy: -13.650
tors. eta vs tors. theta energy: -17.571
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -199.553250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.553250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.900087 (E_RNA)
where:
Base-Base interactions energy: -129.437
where: short stacking energy: -49.520
Base-Backbone interact. energy: -0.272
local terms energy: -71.608256
where:
bonds (distance) C4'-P energy: -13.059
bonds (distance) P-C4' energy: -17.202
flat angles C4'-P-C4' energy: -16.559
flat angles P-C4'-P energy: -13.356
tors. eta vs tors. theta energy: -11.432
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -202.271234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.271234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.078688 (E_RNA)
where:
Base-Base interactions energy: -134.713
where: short stacking energy: -51.899
Base-Backbone interact. energy: -0.950
local terms energy: -67.416204
where:
bonds (distance) C4'-P energy: -16.855
bonds (distance) P-C4' energy: -15.923
flat angles C4'-P-C4' energy: -14.164
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -10.557
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -203.634687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.634687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.712611 (E_RNA)
where:
Base-Base interactions energy: -142.601
where: short stacking energy: -55.997
Base-Backbone interact. energy: -0.145
local terms energy: -61.476676
where:
bonds (distance) C4'-P energy: -14.157
bonds (distance) P-C4' energy: -11.809
flat angles C4'-P-C4' energy: -11.483
flat angles P-C4'-P energy: -11.698
tors. eta vs tors. theta energy: -12.329
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -133.238773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.238773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.201463 (E_RNA)
where:
Base-Base interactions energy: -78.659
where: short stacking energy: -30.118
Base-Backbone interact. energy: -0.405
local terms energy: -66.137170
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -16.222
flat angles C4'-P-C4' energy: -13.369
flat angles P-C4'-P energy: -7.859
tors. eta vs tors. theta energy: -11.496
Dist. restrs. and SS energy: 11.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -169.503493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.503493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.781157 (E_RNA)
where:
Base-Base interactions energy: -112.357
where: short stacking energy: -40.509
Base-Backbone interact. energy: -0.726
local terms energy: -57.698794
where:
bonds (distance) C4'-P energy: -12.836
bonds (distance) P-C4' energy: -16.713
flat angles C4'-P-C4' energy: -7.947
flat angles P-C4'-P energy: -10.299
tors. eta vs tors. theta energy: -9.902
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -138.273373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.273373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.148310 (E_RNA)
where:
Base-Base interactions energy: -100.160
where: short stacking energy: -39.623
Base-Backbone interact. energy: -0.091
local terms energy: -43.494049
where:
bonds (distance) C4'-P energy: -7.389
bonds (distance) P-C4' energy: -14.009
flat angles C4'-P-C4' energy: -9.304
flat angles P-C4'-P energy: -5.501
tors. eta vs tors. theta energy: -7.291
Dist. restrs. and SS energy: 4.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -233.236628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.236628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.426846 (E_RNA)
where:
Base-Base interactions energy: -148.671
where: short stacking energy: -62.672
Base-Backbone interact. energy: -0.358
local terms energy: -84.398320
where:
bonds (distance) C4'-P energy: -18.421
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -17.895
flat angles P-C4'-P energy: -11.791
tors. eta vs tors. theta energy: -17.638
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -231.354298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.354298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.811311 (E_RNA)
where:
Base-Base interactions energy: -150.323
where: short stacking energy: -71.248
Base-Backbone interact. energy: -0.268
local terms energy: -81.220263
where:
bonds (distance) C4'-P energy: -17.088
bonds (distance) P-C4' energy: -16.656
flat angles C4'-P-C4' energy: -13.454
flat angles P-C4'-P energy: -11.798
tors. eta vs tors. theta energy: -22.224
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -194.937068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.937068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.966745 (E_RNA)
where:
Base-Base interactions energy: -123.896
where: short stacking energy: -49.144
Base-Backbone interact. energy: -0.113
local terms energy: -72.409738
where:
bonds (distance) C4'-P energy: -18.393
bonds (distance) P-C4' energy: -15.337
flat angles C4'-P-C4' energy: -15.139
flat angles P-C4'-P energy: -10.891
tors. eta vs tors. theta energy: -12.650
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -211.189327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.189327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.479807 (E_RNA)
where:
Base-Base interactions energy: -140.258
where: short stacking energy: -59.687
Base-Backbone interact. energy: -0.371
local terms energy: -70.850785
where:
bonds (distance) C4'-P energy: -16.099
bonds (distance) P-C4' energy: -17.639
flat angles C4'-P-C4' energy: -12.022
flat angles P-C4'-P energy: -9.838
tors. eta vs tors. theta energy: -15.252
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -193.458710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.458710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.939342 (E_RNA)
where:
Base-Base interactions energy: -133.210
where: short stacking energy: -52.230
Base-Backbone interact. energy: -0.266
local terms energy: -60.463245
where:
bonds (distance) C4'-P energy: -13.358
bonds (distance) P-C4' energy: -13.121
flat angles C4'-P-C4' energy: -13.380
flat angles P-C4'-P energy: -11.862
tors. eta vs tors. theta energy: -8.742
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: 2
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -156.182930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.182930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.374702 (E_RNA)
where:
Base-Base interactions energy: -103.312
where: short stacking energy: -30.485
Base-Backbone interact. energy: -1.125
local terms energy: -53.937778
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -14.349
flat angles C4'-P-C4' energy: -8.241
flat angles P-C4'-P energy: -13.366
tors. eta vs tors. theta energy: -3.151
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -132.578195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.578195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.650027 (E_RNA)
where:
Base-Base interactions energy: -84.670
where: short stacking energy: -29.175
Base-Backbone interact. energy: 0.964
local terms energy: -54.175525
where:
bonds (distance) C4'-P energy: -17.246
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -11.484
flat angles P-C4'-P energy: -6.271
tors. eta vs tors. theta energy: -1.409
Dist. restrs. and SS energy: 4.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -137.328805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.328805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.599209 (E_RNA)
where:
Base-Base interactions energy: -91.250
where: short stacking energy: -40.760
Base-Backbone interact. energy: -0.228
local terms energy: -47.202148
where:
bonds (distance) C4'-P energy: -5.184
bonds (distance) P-C4' energy: -13.548
flat angles C4'-P-C4' energy: -17.354
flat angles P-C4'-P energy: -2.552
tors. eta vs tors. theta energy: -8.564
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -226.941286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.941286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.136596 (E_RNA)
where:
Base-Base interactions energy: -144.672
where: short stacking energy: -55.415
Base-Backbone interact. energy: 0.789
local terms energy: -83.253631
where:
bonds (distance) C4'-P energy: -16.768
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -16.231
flat angles P-C4'-P energy: -12.973
tors. eta vs tors. theta energy: -18.176
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: 2, replica: 4
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -217.415806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.415806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.966291 (E_RNA)
where:
Base-Base interactions energy: -143.058
where: short stacking energy: -58.593
Base-Backbone interact. energy: -0.353
local terms energy: -74.812817
where:
bonds (distance) C4'-P energy: -15.432
bonds (distance) P-C4' energy: -18.604
flat angles C4'-P-C4' energy: -16.713
flat angles P-C4'-P energy: -10.259
tors. eta vs tors. theta energy: -13.805
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -217.885933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.885933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.036286 (E_RNA)
where:
Base-Base interactions energy: -139.106
where: short stacking energy: -60.809
Base-Backbone interact. energy: -0.336
local terms energy: -78.604423
where:
bonds (distance) C4'-P energy: -14.405
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -15.781
flat angles P-C4'-P energy: -12.591
tors. eta vs tors. theta energy: -16.516
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -206.435924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.435924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.644412 (E_RNA)
where:
Base-Base interactions energy: -137.345
where: short stacking energy: -53.526
Base-Backbone interact. energy: 0.272
local terms energy: -69.570797
where:
bonds (distance) C4'-P energy: -17.213
bonds (distance) P-C4' energy: -12.857
flat angles C4'-P-C4' energy: -13.856
flat angles P-C4'-P energy: -13.232
tors. eta vs tors. theta energy: -12.412
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: 8
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -193.267602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.267602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.520283 (E_RNA)
where:
Base-Base interactions energy: -119.355
where: short stacking energy: -46.370
Base-Backbone interact. energy: -0.091
local terms energy: -74.074581
where:
bonds (distance) C4'-P energy: -15.059
bonds (distance) P-C4' energy: -14.622
flat angles C4'-P-C4' energy: -17.878
flat angles P-C4'-P energy: -10.813
tors. eta vs tors. theta energy: -15.703
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: 6, replica: 2
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -152.492564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.492564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.312864 (E_RNA)
where:
Base-Base interactions energy: -105.745
where: short stacking energy: -28.984
Base-Backbone interact. energy: 0.404
local terms energy: -48.971956
where:
bonds (distance) C4'-P energy: -12.670
bonds (distance) P-C4' energy: -19.203
flat angles C4'-P-C4' energy: -5.048
flat angles P-C4'-P energy: -11.465
tors. eta vs tors. theta energy: -0.587
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -150.460556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.460556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.211573 (E_RNA)
where:
Base-Base interactions energy: -95.271
where: short stacking energy: -39.586
Base-Backbone interact. energy: -0.493
local terms energy: -57.458569
where:
bonds (distance) C4'-P energy: -11.317
bonds (distance) P-C4' energy: -13.635
flat angles C4'-P-C4' energy: -10.634
flat angles P-C4'-P energy: -9.061
tors. eta vs tors. theta energy: -12.811
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -143.183566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.183566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.140091 (E_RNA)
where:
Base-Base interactions energy: -96.503
where: short stacking energy: -43.643
Base-Backbone interact. energy: -0.212
local terms energy: -52.424367
where:
bonds (distance) C4'-P energy: -11.640
bonds (distance) P-C4' energy: -17.508
flat angles C4'-P-C4' energy: -14.878
flat angles P-C4'-P energy: 2.427
tors. eta vs tors. theta energy: -10.825
Dist. restrs. and SS energy: 5.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -236.596320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.596320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.636405 (E_RNA)
where:
Base-Base interactions energy: -149.853
where: short stacking energy: -64.876
Base-Backbone interact. energy: -0.209
local terms energy: -86.574302
where:
bonds (distance) C4'-P energy: -14.574
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -17.410
flat angles P-C4'-P energy: -14.840
tors. eta vs tors. theta energy: -20.035
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: 6
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -207.555751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.555751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.807193 (E_RNA)
where:
Base-Base interactions energy: -143.672
where: short stacking energy: -65.609
Base-Backbone interact. energy: -0.249
local terms energy: -64.988461
where:
bonds (distance) C4'-P energy: -10.360
bonds (distance) P-C4' energy: -18.873
flat angles C4'-P-C4' energy: -13.766
flat angles P-C4'-P energy: -9.230
tors. eta vs tors. theta energy: -12.760
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -210.473342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.473342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.810762 (E_RNA)
where:
Base-Base interactions energy: -138.593
where: short stacking energy: -56.444
Base-Backbone interact. energy: -0.461
local terms energy: -73.651649
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -16.126
flat angles C4'-P-C4' energy: -13.645
flat angles P-C4'-P energy: -12.944
tors. eta vs tors. theta energy: -14.312
Dist. restrs. and SS energy: 0.337 (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: 8
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -193.519567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.519567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.208100 (E_RNA)
where:
Base-Base interactions energy: -137.543
where: short stacking energy: -49.949
Base-Backbone interact. energy: -1.527
local terms energy: -55.138622
where:
bonds (distance) C4'-P energy: -8.150
bonds (distance) P-C4' energy: -18.277
flat angles C4'-P-C4' energy: -7.944
flat angles P-C4'-P energy: -8.428
tors. eta vs tors. theta energy: -12.340
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: 5, replica: 1
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -191.206285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.206285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.336511 (E_RNA)
where:
Base-Base interactions energy: -131.301
where: short stacking energy: -56.777
Base-Backbone interact. energy: 1.629
local terms energy: -61.664900
where:
bonds (distance) C4'-P energy: -10.788
bonds (distance) P-C4' energy: -15.550
flat angles C4'-P-C4' energy: -13.569
flat angles P-C4'-P energy: -6.218
tors. eta vs tors. theta energy: -15.540
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: 6, replica: 3
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -130.273044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.273044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.831731 (E_RNA)
where:
Base-Base interactions energy: -86.022
where: short stacking energy: -33.198
Base-Backbone interact. energy: 0.420
local terms energy: -52.229968
where:
bonds (distance) C4'-P energy: -15.788
bonds (distance) P-C4' energy: -18.945
flat angles C4'-P-C4' energy: -9.801
flat angles P-C4'-P energy: -8.097
tors. eta vs tors. theta energy: 0.401
Dist. restrs. and SS energy: 7.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -145.653426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.653426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.357540 (E_RNA)
where:
Base-Base interactions energy: -92.817
where: short stacking energy: -37.681
Base-Backbone interact. energy: -0.700
local terms energy: -54.841143
where:
bonds (distance) C4'-P energy: -18.401
bonds (distance) P-C4' energy: -17.139
flat angles C4'-P-C4' energy: -3.291
flat angles P-C4'-P energy: -10.025
tors. eta vs tors. theta energy: -5.986
Dist. restrs. and SS energy: 2.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -159.251830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.251830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.323143 (E_RNA)
where:
Base-Base interactions energy: -101.977
where: short stacking energy: -46.689
Base-Backbone interact. energy: -0.575
local terms energy: -62.771020
where:
bonds (distance) C4'-P energy: -10.510
bonds (distance) P-C4' energy: -10.614
flat angles C4'-P-C4' energy: -15.742
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -11.794
Dist. restrs. and SS energy: 6.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -241.765731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.765731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.765731 (E_RNA)
where:
Base-Base interactions energy: -154.177
where: short stacking energy: -69.443
Base-Backbone interact. energy: -0.177
local terms energy: -87.556182
where:
bonds (distance) C4'-P energy: -18.127
bonds (distance) P-C4' energy: -20.048
flat angles C4'-P-C4' energy: -18.848
flat angles P-C4'-P energy: -10.607
tors. eta vs tors. theta energy: -19.926
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -204.455721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.455721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.557963 (E_RNA)
where:
Base-Base interactions energy: -133.033
where: short stacking energy: -45.734
Base-Backbone interact. energy: -0.217
local terms energy: -71.307892
where:
bonds (distance) C4'-P energy: -19.939
bonds (distance) P-C4' energy: -17.462
flat angles C4'-P-C4' energy: -11.797
flat angles P-C4'-P energy: -12.140
tors. eta vs tors. theta energy: -9.969
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -218.499444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.499444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.954094 (E_RNA)
where:
Base-Base interactions energy: -140.423
where: short stacking energy: -61.068
Base-Backbone interact. energy: -0.312
local terms energy: -78.419517
where:
bonds (distance) C4'-P energy: -20.586
bonds (distance) P-C4' energy: -18.064
flat angles C4'-P-C4' energy: -14.305
flat angles P-C4'-P energy: -11.298
tors. eta vs tors. theta energy: -14.167
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -181.567026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.567026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.719578 (E_RNA)
where:
Base-Base interactions energy: -115.207
where: short stacking energy: -41.357
Base-Backbone interact. energy: -1.408
local terms energy: -67.104156
where:
bonds (distance) C4'-P energy: -11.500
bonds (distance) P-C4' energy: -21.293
flat angles C4'-P-C4' energy: -15.354
flat angles P-C4'-P energy: -10.006
tors. eta vs tors. theta energy: -8.952
Dist. restrs. and SS energy: 2.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -200.827783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.827783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.944731 (E_RNA)
where:
Base-Base interactions energy: -129.550
where: short stacking energy: -49.749
Base-Backbone interact. energy: -0.189
local terms energy: -71.205793
where:
bonds (distance) C4'-P energy: -11.805
bonds (distance) P-C4' energy: -17.071
flat angles C4'-P-C4' energy: -14.763
flat angles P-C4'-P energy: -10.358
tors. eta vs tors. theta energy: -17.209
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -159.597330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.597330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.328196 (E_RNA)
where:
Base-Base interactions energy: -109.513
where: short stacking energy: -37.810
Base-Backbone interact. energy: -0.406
local terms energy: -54.537015
where:
bonds (distance) C4'-P energy: -14.053
bonds (distance) P-C4' energy: -15.833
flat angles C4'-P-C4' energy: -12.194
flat angles P-C4'-P energy: -8.619
tors. eta vs tors. theta energy: -3.837
Dist. restrs. and SS energy: 2.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -137.530092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.530092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.168797 (E_RNA)
where:
Base-Base interactions energy: -90.554
where: short stacking energy: -30.467
Base-Backbone interact. energy: -0.264
local terms energy: -50.350153
where:
bonds (distance) C4'-P energy: -17.973
bonds (distance) P-C4' energy: -14.528
flat angles C4'-P-C4' energy: -3.225
flat angles P-C4'-P energy: -12.298
tors. eta vs tors. theta energy: -2.326
Dist. restrs. and SS energy: 3.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -127.330369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.330369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.969909 (E_RNA)
where:
Base-Base interactions energy: -87.133
where: short stacking energy: -31.043
Base-Backbone interact. energy: -0.567
local terms energy: -44.269149
where:
bonds (distance) C4'-P energy: -11.552
bonds (distance) P-C4' energy: -6.967
flat angles C4'-P-C4' energy: -14.960
flat angles P-C4'-P energy: -6.110
tors. eta vs tors. theta energy: -4.680
Dist. restrs. and SS energy: 4.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -240.769291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.769291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.801359 (E_RNA)
where:
Base-Base interactions energy: -155.061
where: short stacking energy: -66.220
Base-Backbone interact. energy: -0.326
local terms energy: -85.414556
where:
bonds (distance) C4'-P energy: -17.840
bonds (distance) P-C4' energy: -16.599
flat angles C4'-P-C4' energy: -19.478
flat angles P-C4'-P energy: -12.754
tors. eta vs tors. theta energy: -18.742
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: 2, replica: 4
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -218.193995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.193995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.978791 (E_RNA)
where:
Base-Base interactions energy: -142.101
where: short stacking energy: -57.882
Base-Backbone interact. energy: -0.298
local terms energy: -76.579753
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -18.971
flat angles C4'-P-C4' energy: -12.720
flat angles P-C4'-P energy: -10.991
tors. eta vs tors. theta energy: -16.530
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: 3, replica: 6
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -207.015642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.015642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.268323 (E_RNA)
where:
Base-Base interactions energy: -132.643
where: short stacking energy: -54.509
Base-Backbone interact. energy: 0.328
local terms energy: -75.195778
where:
bonds (distance) C4'-P energy: -19.129
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -16.303
flat angles P-C4'-P energy: -8.411
tors. eta vs tors. theta energy: -14.842
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -199.397916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.397916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.377393 (E_RNA)
where:
Base-Base interactions energy: -123.120
where: short stacking energy: -51.536
Base-Backbone interact. energy: -0.084
local terms energy: -78.737193
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -19.604
flat angles C4'-P-C4' energy: -18.100
flat angles P-C4'-P energy: -14.648
tors. eta vs tors. theta energy: -10.853
Dist. restrs. and SS energy: 1.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -196.406547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.406547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.705034 (E_RNA)
where:
Base-Base interactions energy: -132.045
where: short stacking energy: -49.572
Base-Backbone interact. energy: -1.517
local terms energy: -63.143732
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -16.537
flat angles C4'-P-C4' energy: -16.783
flat angles P-C4'-P energy: -5.724
tors. eta vs tors. theta energy: -9.268
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: 6, replica: 3
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -172.420566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.420566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.389208 (E_RNA)
where:
Base-Base interactions energy: -127.303
where: short stacking energy: -40.730
Base-Backbone interact. energy: 0.530
local terms energy: -53.073746
where:
bonds (distance) C4'-P energy: -16.281
bonds (distance) P-C4' energy: -8.949
flat angles C4'-P-C4' energy: -8.274
flat angles P-C4'-P energy: -11.739
tors. eta vs tors. theta energy: -7.831
Dist. restrs. and SS energy: 3.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.457 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -144.078821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.078821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.615208 (E_RNA)
where:
Base-Base interactions energy: -91.433
where: short stacking energy: -27.447
Base-Backbone interact. energy: -0.334
local terms energy: -54.848813
where:
bonds (distance) C4'-P energy: -10.320
bonds (distance) P-C4' energy: -16.941
flat angles C4'-P-C4' energy: -17.040
flat angles P-C4'-P energy: -5.127
tors. eta vs tors. theta energy: -5.421
Dist. restrs. and SS energy: 2.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -123.910629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.910629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.512602 (E_RNA)
where:
Base-Base interactions energy: -84.010
where: short stacking energy: -25.867
Base-Backbone interact. energy: -0.607
local terms energy: -42.895791
where:
bonds (distance) C4'-P energy: -13.366
bonds (distance) P-C4' energy: -13.955
flat angles C4'-P-C4' energy: -8.656
flat angles P-C4'-P energy: -2.400
tors. eta vs tors. theta energy: -4.519
Dist. restrs. and SS energy: 3.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -241.723943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.723943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.238190 (E_RNA)
where:
Base-Base interactions energy: -156.663
where: short stacking energy: -67.123
Base-Backbone interact. energy: -0.429
local terms energy: -85.180722
where:
bonds (distance) C4'-P energy: -16.843
bonds (distance) P-C4' energy: -15.762
flat angles C4'-P-C4' energy: -17.769
flat angles P-C4'-P energy: -16.139
tors. eta vs tors. theta energy: -18.668
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -202.672993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.672993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.023482 (E_RNA)
where:
Base-Base interactions energy: -127.255
where: short stacking energy: -57.601
Base-Backbone interact. energy: 0.068
local terms energy: -78.002107
where:
bonds (distance) C4'-P energy: -17.355
bonds (distance) P-C4' energy: -15.877
flat angles C4'-P-C4' energy: -16.372
flat angles P-C4'-P energy: -12.350
tors. eta vs tors. theta energy: -16.048
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -207.523503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.523503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.026077 (E_RNA)
where:
Base-Base interactions energy: -135.578
where: short stacking energy: -54.390
Base-Backbone interact. energy: -0.123
local terms energy: -72.325206
where:
bonds (distance) C4'-P energy: -8.409
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -17.269
flat angles P-C4'-P energy: -12.807
tors. eta vs tors. theta energy: -17.685
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: 6
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -193.732451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.732451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.357402 (E_RNA)
where:
Base-Base interactions energy: -124.606
where: short stacking energy: -44.793
Base-Backbone interact. energy: -0.477
local terms energy: -69.998012
where:
bonds (distance) C4'-P energy: -13.718
bonds (distance) P-C4' energy: -17.339
flat angles C4'-P-C4' energy: -16.366
flat angles P-C4'-P energy: -10.980
tors. eta vs tors. theta energy: -11.595
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -190.438089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.438089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.735631 (E_RNA)
where:
Base-Base interactions energy: -122.569
where: short stacking energy: -40.708
Base-Backbone interact. energy: -2.582
local terms energy: -65.585394
where:
bonds (distance) C4'-P energy: -13.597
bonds (distance) P-C4' energy: -20.493
flat angles C4'-P-C4' energy: -15.499
flat angles P-C4'-P energy: -6.656
tors. eta vs tors. theta energy: -9.340
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: 6, replica: 3
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -160.574071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.574071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.375897 (E_RNA)
where:
Base-Base interactions energy: -103.492
where: short stacking energy: -42.733
Base-Backbone interact. energy: -0.686
local terms energy: -62.197602
where:
bonds (distance) C4'-P energy: -14.947
bonds (distance) P-C4' energy: -18.806
flat angles C4'-P-C4' energy: -16.880
flat angles P-C4'-P energy: -8.611
tors. eta vs tors. theta energy: -2.954
Dist. restrs. and SS energy: 5.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -138.293012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.293012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.834056 (E_RNA)
where:
Base-Base interactions energy: -90.238
where: short stacking energy: -30.800
Base-Backbone interact. energy: -0.250
local terms energy: -51.346369
where:
bonds (distance) C4'-P energy: -6.664
bonds (distance) P-C4' energy: -14.933
flat angles C4'-P-C4' energy: -18.300
flat angles P-C4'-P energy: -6.794
tors. eta vs tors. theta energy: -4.656
Dist. restrs. and SS energy: 3.541 (S_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: 316
Temperature: 1.350000
Total energy: -87.158587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.158587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.802299 (E_RNA)
where:
Base-Base interactions energy: -58.777
where: short stacking energy: -20.237
Base-Backbone interact. energy: -1.302
local terms energy: -39.874467
where:
bonds (distance) C4'-P energy: -13.954
bonds (distance) P-C4' energy: -14.576
flat angles C4'-P-C4' energy: -8.223
flat angles P-C4'-P energy: -4.542
tors. eta vs tors. theta energy: 1.419
Dist. restrs. and SS energy: 11.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -238.402880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.402880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.487970 (E_RNA)
where:
Base-Base interactions energy: -159.823
where: short stacking energy: -71.428
Base-Backbone interact. energy: -0.893
local terms energy: -78.108431
where:
bonds (distance) C4'-P energy: -13.818
bonds (distance) P-C4' energy: -14.571
flat angles C4'-P-C4' energy: -15.686
flat angles P-C4'-P energy: -12.557
tors. eta vs tors. theta energy: -21.477
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -216.449583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.449583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.103419 (E_RNA)
where:
Base-Base interactions energy: -147.231
where: short stacking energy: -63.513
Base-Backbone interact. energy: -0.084
local terms energy: -69.788477
where:
bonds (distance) C4'-P energy: -14.243
bonds (distance) P-C4' energy: -15.495
flat angles C4'-P-C4' energy: -15.192
flat angles P-C4'-P energy: -8.495
tors. eta vs tors. theta energy: -16.363
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: 317
Temperature: 1.028571
Total energy: -210.250986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.250986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.366068 (E_RNA)
where:
Base-Base interactions energy: -140.307
where: short stacking energy: -51.705
Base-Backbone interact. energy: -0.436
local terms energy: -69.623266
where:
bonds (distance) C4'-P energy: -14.029
bonds (distance) P-C4' energy: -20.520
flat angles C4'-P-C4' energy: -11.278
flat angles P-C4'-P energy: -8.715
tors. eta vs tors. theta energy: -15.081
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -195.017437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.017437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.326686 (E_RNA)
where:
Base-Base interactions energy: -124.745
where: short stacking energy: -44.529
Base-Backbone interact. energy: -0.253
local terms energy: -70.328420
where:
bonds (distance) C4'-P energy: -20.473
bonds (distance) P-C4' energy: -16.701
flat angles C4'-P-C4' energy: -11.711
flat angles P-C4'-P energy: -8.112
tors. eta vs tors. theta energy: -13.331
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: 5, replica: 8
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -188.830477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.830477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.481841 (E_RNA)
where:
Base-Base interactions energy: -122.840
where: short stacking energy: -49.564
Base-Backbone interact. energy: -0.610
local terms energy: -67.032048
where:
bonds (distance) C4'-P energy: -12.632
bonds (distance) P-C4' energy: -18.774
flat angles C4'-P-C4' energy: -16.510
flat angles P-C4'-P energy: -8.758
tors. eta vs tors. theta energy: -10.357
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -126.181854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.181854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.337215 (E_RNA)
where:
Base-Base interactions energy: -82.415
where: short stacking energy: -25.392
Base-Backbone interact. energy: -0.344
local terms energy: -49.578929
where:
bonds (distance) C4'-P energy: -13.809
bonds (distance) P-C4' energy: -18.072
flat angles C4'-P-C4' energy: -11.289
flat angles P-C4'-P energy: -2.444
tors. eta vs tors. theta energy: -3.965
Dist. restrs. and SS energy: 6.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -146.749601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.749601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.217180 (E_RNA)
where:
Base-Base interactions energy: -103.078
where: short stacking energy: -44.218
Base-Backbone interact. energy: -1.035
local terms energy: -48.962383
where:
bonds (distance) C4'-P energy: -12.261
bonds (distance) P-C4' energy: -12.742
flat angles C4'-P-C4' energy: -9.930
flat angles P-C4'-P energy: -9.201
tors. eta vs tors. theta energy: -4.828
Dist. restrs. and SS energy: 5.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -101.946312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.946312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.527917 (E_RNA)
where:
Base-Base interactions energy: -58.241
where: short stacking energy: -13.242
Base-Backbone interact. energy: -0.903
local terms energy: -49.383684
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -11.003
flat angles C4'-P-C4' energy: -13.848
flat angles P-C4'-P energy: -8.502
tors. eta vs tors. theta energy: 1.984
Dist. restrs. and SS energy: 6.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -244.690753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.690753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.769374 (E_RNA)
where:
Base-Base interactions energy: -159.506
where: short stacking energy: -71.481
Base-Backbone interact. energy: 0.580
local terms energy: -86.587299
where:
bonds (distance) C4'-P energy: -17.391
bonds (distance) P-C4' energy: -19.133
flat angles C4'-P-C4' energy: -15.021
flat angles P-C4'-P energy: -13.122
tors. eta vs tors. theta energy: -21.920
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -205.595088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.595088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.984406 (E_RNA)
where:
Base-Base interactions energy: -142.631
where: short stacking energy: -56.102
Base-Backbone interact. energy: -0.194
local terms energy: -63.611360
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -13.161
flat angles C4'-P-C4' energy: -12.049
flat angles P-C4'-P energy: -9.468
tors. eta vs tors. theta energy: -11.596
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -223.061167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.061167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.443674 (E_RNA)
where:
Base-Base interactions energy: -150.073
where: short stacking energy: -64.373
Base-Backbone interact. energy: -0.410
local terms energy: -73.264225
where:
bonds (distance) C4'-P energy: -13.588
bonds (distance) P-C4' energy: -14.371
flat angles C4'-P-C4' energy: -17.948
flat angles P-C4'-P energy: -10.508
tors. eta vs tors. theta energy: -16.850
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -191.714918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.714918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.691735 (E_RNA)
where:
Base-Base interactions energy: -125.024
where: short stacking energy: -46.449
Base-Backbone interact. energy: 0.804
local terms energy: -68.471210
where:
bonds (distance) C4'-P energy: -12.626
bonds (distance) P-C4' energy: -18.461
flat angles C4'-P-C4' energy: -11.457
flat angles P-C4'-P energy: -11.668
tors. eta vs tors. theta energy: -14.259
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: 5, replica: 8
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -175.511657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.511657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.278923 (E_RNA)
where:
Base-Base interactions energy: -118.579
where: short stacking energy: -41.387
Base-Backbone interact. energy: -1.364
local terms energy: -56.336844
where:
bonds (distance) C4'-P energy: -13.891
bonds (distance) P-C4' energy: -12.725
flat angles C4'-P-C4' energy: -12.525
flat angles P-C4'-P energy: -5.822
tors. eta vs tors. theta energy: -11.374
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -129.267695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.267695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.881175 (E_RNA)
where:
Base-Base interactions energy: -90.647
where: short stacking energy: -36.668
Base-Backbone interact. energy: -0.226
local terms energy: -50.007412
where:
bonds (distance) C4'-P energy: -15.133
bonds (distance) P-C4' energy: -11.921
flat angles C4'-P-C4' energy: -11.648
flat angles P-C4'-P energy: -4.751
tors. eta vs tors. theta energy: -6.554
Dist. restrs. and SS energy: 11.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -123.597303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.597303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.212586 (E_RNA)
where:
Base-Base interactions energy: -76.502
where: short stacking energy: -34.870
Base-Backbone interact. energy: -0.618
local terms energy: -56.093387
where:
bonds (distance) C4'-P energy: -16.690
bonds (distance) P-C4' energy: -15.212
flat angles C4'-P-C4' energy: -7.441
flat angles P-C4'-P energy: -10.547
tors. eta vs tors. theta energy: -6.205
Dist. restrs. and SS energy: 9.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -110.138234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.138234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.643471 (E_RNA)
where:
Base-Base interactions energy: -80.126
where: short stacking energy: -33.672
Base-Backbone interact. energy: 1.279
local terms energy: -39.796582
where:
bonds (distance) C4'-P energy: -7.647
bonds (distance) P-C4' energy: -18.094
flat angles C4'-P-C4' energy: -10.918
flat angles P-C4'-P energy: -4.112
tors. eta vs tors. theta energy: 0.975
Dist. restrs. and SS energy: 8.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -243.643401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.643401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.183149 (E_RNA)
where:
Base-Base interactions energy: -157.748
where: short stacking energy: -70.712
Base-Backbone interact. energy: -0.097
local terms energy: -87.007839
where:
bonds (distance) C4'-P energy: -16.482
bonds (distance) P-C4' energy: -19.069
flat angles C4'-P-C4' energy: -18.323
flat angles P-C4'-P energy: -14.306
tors. eta vs tors. theta energy: -18.827
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -232.336281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.336281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.417736 (E_RNA)
where:
Base-Base interactions energy: -153.244
where: short stacking energy: -64.890
Base-Backbone interact. energy: -0.400
local terms energy: -78.774049
where:
bonds (distance) C4'-P energy: -14.707
bonds (distance) P-C4' energy: -17.192
flat angles C4'-P-C4' energy: -19.088
flat angles P-C4'-P energy: -10.632
tors. eta vs tors. theta energy: -17.155
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: 1
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -211.588773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.588773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.080680 (E_RNA)
where:
Base-Base interactions energy: -140.825
where: short stacking energy: -60.900
Base-Backbone interact. energy: -0.275
local terms energy: -70.981044
where:
bonds (distance) C4'-P energy: -17.559
bonds (distance) P-C4' energy: -15.643
flat angles C4'-P-C4' energy: -9.396
flat angles P-C4'-P energy: -11.333
tors. eta vs tors. theta energy: -17.050
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: 4, replica: 8
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -197.184652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.184652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.289577 (E_RNA)
where:
Base-Base interactions energy: -126.901
where: short stacking energy: -51.668
Base-Backbone interact. energy: -1.399
local terms energy: -69.989815
where:
bonds (distance) C4'-P energy: -12.587
bonds (distance) P-C4' energy: -19.791
flat angles C4'-P-C4' energy: -16.521
flat angles P-C4'-P energy: -10.186
tors. eta vs tors. theta energy: -10.904
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -194.863439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.863439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.117431 (E_RNA)
where:
Base-Base interactions energy: -133.841
where: short stacking energy: -55.197
Base-Backbone interact. energy: -0.459
local terms energy: -62.546046
where:
bonds (distance) C4'-P energy: -11.555
bonds (distance) P-C4' energy: -19.217
flat angles C4'-P-C4' energy: -13.194
flat angles P-C4'-P energy: -6.318
tors. eta vs tors. theta energy: -12.262
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -141.246529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.246529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.851669 (E_RNA)
where:
Base-Base interactions energy: -92.619
where: short stacking energy: -20.513
Base-Backbone interact. energy: -1.026
local terms energy: -53.206925
where:
bonds (distance) C4'-P energy: -17.213
bonds (distance) P-C4' energy: -17.424
flat angles C4'-P-C4' energy: -8.125
flat angles P-C4'-P energy: -6.694
tors. eta vs tors. theta energy: -3.751
Dist. restrs. and SS energy: 5.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -127.149735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.149735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.231368 (E_RNA)
where:
Base-Base interactions energy: -82.834
where: short stacking energy: -23.553
Base-Backbone interact. energy: 0.409
local terms energy: -49.806332
where:
bonds (distance) C4'-P energy: -14.099
bonds (distance) P-C4' energy: -10.413
flat angles C4'-P-C4' energy: -15.019
flat angles P-C4'-P energy: -8.942
tors. eta vs tors. theta energy: -1.333
Dist. restrs. and SS energy: 5.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -131.911718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.911718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.682570 (E_RNA)
where:
Base-Base interactions energy: -92.947
where: short stacking energy: -38.774
Base-Backbone interact. energy: 0.136
local terms energy: -40.872167
where:
bonds (distance) C4'-P energy: -8.899
bonds (distance) P-C4' energy: -7.425
flat angles C4'-P-C4' energy: -9.082
flat angles P-C4'-P energy: -8.053
tors. eta vs tors. theta energy: -7.413
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -228.002478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.002478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.098389 (E_RNA)
where:
Base-Base interactions energy: -146.041
where: short stacking energy: -66.353
Base-Backbone interact. energy: -0.455
local terms energy: -81.602257
where:
bonds (distance) C4'-P energy: -13.908
bonds (distance) P-C4' energy: -19.940
flat angles C4'-P-C4' energy: -20.410
flat angles P-C4'-P energy: -11.474
tors. eta vs tors. theta energy: -15.870
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: 320
Temperature: 0.964286
Total energy: -237.362760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.362760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.985313 (E_RNA)
where:
Base-Base interactions energy: -152.809
where: short stacking energy: -62.121
Base-Backbone interact. energy: -0.486
local terms energy: -85.808168
where:
bonds (distance) C4'-P energy: -16.529
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -18.475
flat angles P-C4'-P energy: -14.565
tors. eta vs tors. theta energy: -17.362
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -209.380076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.380076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.431914 (E_RNA)
where:
Base-Base interactions energy: -138.831
where: short stacking energy: -50.459
Base-Backbone interact. energy: -0.798
local terms energy: -69.802313
where:
bonds (distance) C4'-P energy: -12.748
bonds (distance) P-C4' energy: -17.261
flat angles C4'-P-C4' energy: -13.412
flat angles P-C4'-P energy: -12.808
tors. eta vs tors. theta energy: -13.573
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: 1
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -201.620510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.620510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.682319 (E_RNA)
where:
Base-Base interactions energy: -132.496
where: short stacking energy: -48.215
Base-Backbone interact. energy: -0.168
local terms energy: -69.018943
where:
bonds (distance) C4'-P energy: -12.516
bonds (distance) P-C4' energy: -16.719
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -8.865
tors. eta vs tors. theta energy: -14.935
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -163.639088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.639088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.434333 (E_RNA)
where:
Base-Base interactions energy: -115.257
where: short stacking energy: -35.169
Base-Backbone interact. energy: -0.057
local terms energy: -54.008245
where:
bonds (distance) C4'-P energy: -14.576
bonds (distance) P-C4' energy: -16.684
flat angles C4'-P-C4' energy: -5.731
flat angles P-C4'-P energy: -11.502
tors. eta vs tors. theta energy: -5.515
Dist. restrs. and SS energy: 4.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -186.022376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.022376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.520544 (E_RNA)
where:
Base-Base interactions energy: -128.595
where: short stacking energy: -46.071
Base-Backbone interact. energy: -1.156
local terms energy: -58.769797
where:
bonds (distance) C4'-P energy: -15.784
bonds (distance) P-C4' energy: -5.826
flat angles C4'-P-C4' energy: -17.477
flat angles P-C4'-P energy: -9.492
tors. eta vs tors. theta energy: -10.191
Dist. restrs. and SS energy: 2.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -151.276556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.276556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.878282 (E_RNA)
where:
Base-Base interactions energy: -106.458
where: short stacking energy: -42.508
Base-Backbone interact. energy: -0.960
local terms energy: -46.460677
where:
bonds (distance) C4'-P energy: -10.373
bonds (distance) P-C4' energy: -10.426
flat angles C4'-P-C4' energy: -15.015
flat angles P-C4'-P energy: -5.524
tors. eta vs tors. theta energy: -5.123
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: 5
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -115.507215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.507215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.708614 (E_RNA)
where:
Base-Base interactions energy: -76.717
where: short stacking energy: -17.616
Base-Backbone interact. energy: -0.536
local terms energy: -39.456438
where:
bonds (distance) C4'-P energy: -9.678
bonds (distance) P-C4' energy: -17.988
flat angles C4'-P-C4' energy: -8.876
flat angles P-C4'-P energy: -3.840
tors. eta vs tors. theta energy: 0.927
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -235.507701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.507701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.749420 (E_RNA)
where:
Base-Base interactions energy: -151.961
where: short stacking energy: -67.042
Base-Backbone interact. energy: -0.449
local terms energy: -83.339686
where:
bonds (distance) C4'-P energy: -18.484
bonds (distance) P-C4' energy: -17.779
flat angles C4'-P-C4' energy: -16.978
flat angles P-C4'-P energy: -15.302
tors. eta vs tors. theta energy: -14.797
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: 8
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -215.017247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.017247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.089009 (E_RNA)
where:
Base-Base interactions energy: -142.209
where: short stacking energy: -51.811
Base-Backbone interact. energy: -0.875
local terms energy: -72.005579
where:
bonds (distance) C4'-P energy: -16.567
bonds (distance) P-C4' energy: -15.907
flat angles C4'-P-C4' energy: -17.493
flat angles P-C4'-P energy: -8.989
tors. eta vs tors. theta energy: -13.049
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -216.051516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.051516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.263665 (E_RNA)
where:
Base-Base interactions energy: -138.097
where: short stacking energy: -59.716
Base-Backbone interact. energy: -0.453
local terms energy: -77.714287
where:
bonds (distance) C4'-P energy: -15.279
bonds (distance) P-C4' energy: -18.011
flat angles C4'-P-C4' energy: -18.502
flat angles P-C4'-P energy: -10.634
tors. eta vs tors. theta energy: -15.288
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: 1
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -198.768250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.768250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.162033 (E_RNA)
where:
Base-Base interactions energy: -129.281
where: short stacking energy: -48.393
Base-Backbone interact. energy: -0.355
local terms energy: -69.774519
where:
bonds (distance) C4'-P energy: -10.970
bonds (distance) P-C4' energy: -12.610
flat angles C4'-P-C4' energy: -16.637
flat angles P-C4'-P energy: -12.710
tors. eta vs tors. theta energy: -16.848
Dist. restrs. and SS energy: 0.394 (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: 3
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -142.376563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.376563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.827109 (E_RNA)
where:
Base-Base interactions energy: -82.704
where: short stacking energy: -29.150
Base-Backbone interact. energy: 0.116
local terms energy: -64.239781
where:
bonds (distance) C4'-P energy: -17.444
bonds (distance) P-C4' energy: -8.796
flat angles C4'-P-C4' energy: -14.046
flat angles P-C4'-P energy: -11.389
tors. eta vs tors. theta energy: -12.565
Dist. restrs. and SS energy: 4.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -182.755450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.755450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.441679 (E_RNA)
where:
Base-Base interactions energy: -115.293
where: short stacking energy: -37.598
Base-Backbone interact. energy: -1.685
local terms energy: -68.463196
where:
bonds (distance) C4'-P energy: -19.253
bonds (distance) P-C4' energy: -17.408
flat angles C4'-P-C4' energy: -14.647
flat angles P-C4'-P energy: -10.565
tors. eta vs tors. theta energy: -6.590
Dist. restrs. and SS energy: 2.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -128.881754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.881754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.116211 (E_RNA)
where:
Base-Base interactions energy: -88.382
where: short stacking energy: -26.954
Base-Backbone interact. energy: -0.734
local terms energy: -49.000330
where:
bonds (distance) C4'-P energy: -12.621
bonds (distance) P-C4' energy: -13.651
flat angles C4'-P-C4' energy: -11.635
flat angles P-C4'-P energy: -6.711
tors. eta vs tors. theta energy: -4.383
Dist. restrs. and SS energy: 9.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -104.023438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.023438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.723029 (E_RNA)
where:
Base-Base interactions energy: -56.094
where: short stacking energy: -23.656
Base-Backbone interact. energy: -0.310
local terms energy: -56.318789
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -18.308
flat angles C4'-P-C4' energy: -12.630
flat angles P-C4'-P energy: -7.634
tors. eta vs tors. theta energy: -1.859
Dist. restrs. and SS energy: 8.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -208.875991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.875991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.237954 (E_RNA)
where:
Base-Base interactions energy: -140.946
where: short stacking energy: -51.394
Base-Backbone interact. energy: -0.826
local terms energy: -68.238782
where:
bonds (distance) C4'-P energy: -14.890
bonds (distance) P-C4' energy: -13.134
flat angles C4'-P-C4' energy: -17.775
flat angles P-C4'-P energy: -10.775
tors. eta vs tors. theta energy: -11.665
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -220.669175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.669175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.262301 (E_RNA)
where:
Base-Base interactions energy: -144.760
where: short stacking energy: -62.204
Base-Backbone interact. energy: -0.292
local terms energy: -76.210473
where:
bonds (distance) C4'-P energy: -18.012
bonds (distance) P-C4' energy: -14.808
flat angles C4'-P-C4' energy: -14.944
flat angles P-C4'-P energy: -10.684
tors. eta vs tors. theta energy: -17.763
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -215.579304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.579304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.820126 (E_RNA)
where:
Base-Base interactions energy: -144.806
where: short stacking energy: -60.943
Base-Backbone interact. energy: -0.292
local terms energy: -70.721914
where:
bonds (distance) C4'-P energy: -19.341
bonds (distance) P-C4' energy: -12.867
flat angles C4'-P-C4' energy: -12.336
flat angles P-C4'-P energy: -8.262
tors. eta vs tors. theta energy: -17.916
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -181.443002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.443002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.366765 (E_RNA)
where:
Base-Base interactions energy: -116.978
where: short stacking energy: -43.375
Base-Backbone interact. energy: -0.619
local terms energy: -64.769146
where:
bonds (distance) C4'-P energy: -16.741
bonds (distance) P-C4' energy: -15.831
flat angles C4'-P-C4' energy: -9.844
flat angles P-C4'-P energy: -8.049
tors. eta vs tors. theta energy: -14.304
Dist. restrs. and SS energy: 0.924 (S_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: 322
Temperature: 1.157143
Total energy: -210.476479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.476479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.397200 (E_RNA)
where:
Base-Base interactions energy: -137.610
where: short stacking energy: -54.726
Base-Backbone interact. energy: -0.831
local terms energy: -72.956413
where:
bonds (distance) C4'-P energy: -14.956
bonds (distance) P-C4' energy: -19.016
flat angles C4'-P-C4' energy: -12.530
flat angles P-C4'-P energy: -10.332
tors. eta vs tors. theta energy: -16.122
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -144.704042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.704042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.341970 (E_RNA)
where:
Base-Base interactions energy: -92.872
where: short stacking energy: -30.616
Base-Backbone interact. energy: -0.082
local terms energy: -56.388535
where:
bonds (distance) C4'-P energy: -11.282
bonds (distance) P-C4' energy: -11.864
flat angles C4'-P-C4' energy: -15.582
flat angles P-C4'-P energy: -7.515
tors. eta vs tors. theta energy: -10.145
Dist. restrs. and SS energy: 4.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -153.733366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.733366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.029429 (E_RNA)
where:
Base-Base interactions energy: -107.172
where: short stacking energy: -36.393
Base-Backbone interact. energy: -0.699
local terms energy: -48.158870
where:
bonds (distance) C4'-P energy: -10.277
bonds (distance) P-C4' energy: -10.232
flat angles C4'-P-C4' energy: -13.373
flat angles P-C4'-P energy: -6.906
tors. eta vs tors. theta energy: -7.371
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -130.415119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.415119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.656096 (E_RNA)
where:
Base-Base interactions energy: -75.223
where: short stacking energy: -32.836
Base-Backbone interact. energy: -0.143
local terms energy: -62.290202
where:
bonds (distance) C4'-P energy: -13.196
bonds (distance) P-C4' energy: -13.309
flat angles C4'-P-C4' energy: -17.073
flat angles P-C4'-P energy: -9.819
tors. eta vs tors. theta energy: -8.893
Dist. restrs. and SS energy: 7.241 (S_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: 323
Temperature: 0.900000
Total energy: -217.586285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.586285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.590965 (E_RNA)
where:
Base-Base interactions energy: -142.882
where: short stacking energy: -60.156
Base-Backbone interact. energy: -1.043
local terms energy: -73.665990
where:
bonds (distance) C4'-P energy: -15.773
bonds (distance) P-C4' energy: -16.012
flat angles C4'-P-C4' energy: -15.768
flat angles P-C4'-P energy: -12.624
tors. eta vs tors. theta energy: -13.488
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -224.690513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.690513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.972193 (E_RNA)
where:
Base-Base interactions energy: -146.292
where: short stacking energy: -65.188
Base-Backbone interact. energy: 0.094
local terms energy: -78.774007
where:
bonds (distance) C4'-P energy: -17.059
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -16.653
flat angles P-C4'-P energy: -11.704
tors. eta vs tors. theta energy: -15.473
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -223.423690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.423690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.518827 (E_RNA)
where:
Base-Base interactions energy: -149.633
where: short stacking energy: -60.003
Base-Backbone interact. energy: -0.180
local terms energy: -74.490776
where:
bonds (distance) C4'-P energy: -16.570
bonds (distance) P-C4' energy: -13.829
flat angles C4'-P-C4' energy: -15.779
flat angles P-C4'-P energy: -10.917
tors. eta vs tors. theta energy: -17.395
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -213.806535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.806535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.023331 (E_RNA)
where:
Base-Base interactions energy: -144.000
where: short stacking energy: -64.825
Base-Backbone interact. energy: 0.106
local terms energy: -71.130113
where:
bonds (distance) C4'-P energy: -13.201
bonds (distance) P-C4' energy: -15.193
flat angles C4'-P-C4' energy: -17.602
flat angles P-C4'-P energy: -7.532
tors. eta vs tors. theta energy: -17.602
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -185.534327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.534327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.891592 (E_RNA)
where:
Base-Base interactions energy: -116.087
where: short stacking energy: -43.893
Base-Backbone interact. energy: -0.176
local terms energy: -70.628729
where:
bonds (distance) C4'-P energy: -14.609
bonds (distance) P-C4' energy: -18.774
flat angles C4'-P-C4' energy: -17.846
flat angles P-C4'-P energy: -5.890
tors. eta vs tors. theta energy: -13.509
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -172.155636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.155636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.386387 (E_RNA)
where:
Base-Base interactions energy: -106.054
where: short stacking energy: -35.017
Base-Backbone interact. energy: -0.955
local terms energy: -65.377605
where:
bonds (distance) C4'-P energy: -13.151
bonds (distance) P-C4' energy: -15.973
flat angles C4'-P-C4' energy: -13.634
flat angles P-C4'-P energy: -12.364
tors. eta vs tors. theta energy: -10.255
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: 3
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -133.855089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.855089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.647572 (E_RNA)
where:
Base-Base interactions energy: -94.133
where: short stacking energy: -28.613
Base-Backbone interact. energy: -0.132
local terms energy: -44.383139
where:
bonds (distance) C4'-P energy: -5.881
bonds (distance) P-C4' energy: -12.477
flat angles C4'-P-C4' energy: -14.538
flat angles P-C4'-P energy: -11.608
tors. eta vs tors. theta energy: 0.121
Dist. restrs. and SS energy: 4.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -130.050661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.050661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.921988 (E_RNA)
where:
Base-Base interactions energy: -81.466
where: short stacking energy: -29.572
Base-Backbone interact. energy: 1.541
local terms energy: -53.997319
where:
bonds (distance) C4'-P energy: -15.084
bonds (distance) P-C4' energy: -17.012
flat angles C4'-P-C4' energy: -11.608
flat angles P-C4'-P energy: -2.833
tors. eta vs tors. theta energy: -7.460
Dist. restrs. and SS energy: 3.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -221.733555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.733555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.790976 (E_RNA)
where:
Base-Base interactions energy: -140.192
where: short stacking energy: -53.831
Base-Backbone interact. energy: -0.189
local terms energy: -81.409197
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -15.150
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -15.944
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: 8
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -200.073110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.073110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.049615 (E_RNA)
where:
Base-Base interactions energy: -136.175
where: short stacking energy: -52.867
Base-Backbone interact. energy: -1.199
local terms energy: -64.314776
where:
bonds (distance) C4'-P energy: -9.764
bonds (distance) P-C4' energy: -16.979
flat angles C4'-P-C4' energy: -12.451
flat angles P-C4'-P energy: -10.912
tors. eta vs tors. theta energy: -14.209
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -226.346214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.346214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.346214 (E_RNA)
where:
Base-Base interactions energy: -147.891
where: short stacking energy: -59.085
Base-Backbone interact. energy: -0.249
local terms energy: -78.843928
where:
bonds (distance) C4'-P energy: -16.983
bonds (distance) P-C4' energy: -18.042
flat angles C4'-P-C4' energy: -14.132
flat angles P-C4'-P energy: -13.526
tors. eta vs tors. theta energy: -16.161
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -219.757177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.757177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.822485 (E_RNA)
where:
Base-Base interactions energy: -154.216
where: short stacking energy: -68.341
Base-Backbone interact. energy: -0.885
local terms energy: -64.721667
where:
bonds (distance) C4'-P energy: -14.823
bonds (distance) P-C4' energy: -16.378
flat angles C4'-P-C4' energy: -5.437
flat angles P-C4'-P energy: -7.908
tors. eta vs tors. theta energy: -20.176
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -182.303439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.303439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.377974 (E_RNA)
where:
Base-Base interactions energy: -122.115
where: short stacking energy: -41.023
Base-Backbone interact. energy: -0.005
local terms energy: -62.464338
where:
bonds (distance) C4'-P energy: -18.865
bonds (distance) P-C4' energy: -18.607
flat angles C4'-P-C4' energy: -12.971
flat angles P-C4'-P energy: -3.832
tors. eta vs tors. theta energy: -8.190
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -155.723253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.723253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.772900 (E_RNA)
where:
Base-Base interactions energy: -102.733
where: short stacking energy: -44.284
Base-Backbone interact. energy: -0.351
local terms energy: -58.019904
where:
bonds (distance) C4'-P energy: -13.172
bonds (distance) P-C4' energy: -16.063
flat angles C4'-P-C4' energy: -16.312
flat angles P-C4'-P energy: -7.866
tors. eta vs tors. theta energy: -4.606
Dist. restrs. and SS energy: 4.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -142.607283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.607283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.658981 (E_RNA)
where:
Base-Base interactions energy: -92.959
where: short stacking energy: -36.634
Base-Backbone interact. energy: -0.512
local terms energy: -54.188128
where:
bonds (distance) C4'-P energy: -8.761
bonds (distance) P-C4' energy: -13.472
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -7.211
tors. eta vs tors. theta energy: -8.182
Dist. restrs. and SS energy: 5.052 (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: 3
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -124.170006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.170006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.736095 (E_RNA)
where:
Base-Base interactions energy: -75.978
where: short stacking energy: -27.539
Base-Backbone interact. energy: -0.334
local terms energy: -55.423932
where:
bonds (distance) C4'-P energy: -15.353
bonds (distance) P-C4' energy: -15.765
flat angles C4'-P-C4' energy: -10.412
flat angles P-C4'-P energy: -9.609
tors. eta vs tors. theta energy: -4.285
Dist. restrs. and SS energy: 7.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -229.800163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.800163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.817375 (E_RNA)
where:
Base-Base interactions energy: -151.040
where: short stacking energy: -67.670
Base-Backbone interact. energy: -0.357
local terms energy: -78.419899
where:
bonds (distance) C4'-P energy: -13.760
bonds (distance) P-C4' energy: -16.197
flat angles C4'-P-C4' energy: -14.057
flat angles P-C4'-P energy: -15.041
tors. eta vs tors. theta energy: -19.364
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: 7
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -219.311075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.311075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.618850 (E_RNA)
where:
Base-Base interactions energy: -146.535
where: short stacking energy: -59.612
Base-Backbone interact. energy: 1.173
local terms energy: -77.256921
where:
bonds (distance) C4'-P energy: -11.780
bonds (distance) P-C4' energy: -14.870
flat angles C4'-P-C4' energy: -19.213
flat angles P-C4'-P energy: -14.470
tors. eta vs tors. theta energy: -16.924
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.001 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -199.473949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.473949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.968374 (E_RNA)
where:
Base-Base interactions energy: -131.462
where: short stacking energy: -56.120
Base-Backbone interact. energy: -0.539
local terms energy: -71.342685
where:
bonds (distance) C4'-P energy: -15.220
bonds (distance) P-C4' energy: -16.125
flat angles C4'-P-C4' energy: -16.188
flat angles P-C4'-P energy: -13.268
tors. eta vs tors. theta energy: -10.542
Dist. restrs. and SS energy: 3.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -219.909135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.909135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.522142 (E_RNA)
where:
Base-Base interactions energy: -148.146
where: short stacking energy: -65.538
Base-Backbone interact. energy: -0.687
local terms energy: -72.688428
where:
bonds (distance) C4'-P energy: -17.854
bonds (distance) P-C4' energy: -14.792
flat angles C4'-P-C4' energy: -14.851
flat angles P-C4'-P energy: -10.723
tors. eta vs tors. theta energy: -14.469
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -181.028770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.028770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.455466 (E_RNA)
where:
Base-Base interactions energy: -120.981
where: short stacking energy: -37.950
Base-Backbone interact. energy: -0.296
local terms energy: -60.260601
where:
bonds (distance) C4'-P energy: -13.001
bonds (distance) P-C4' energy: -17.152
flat angles C4'-P-C4' energy: -14.451
flat angles P-C4'-P energy: -7.240
tors. eta vs tors. theta energy: -8.416
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -134.191299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.191299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.848015 (E_RNA)
where:
Base-Base interactions energy: -86.430
where: short stacking energy: -39.416
Base-Backbone interact. energy: -0.602
local terms energy: -54.815862
where:
bonds (distance) C4'-P energy: -15.125
bonds (distance) P-C4' energy: -13.667
flat angles C4'-P-C4' energy: -11.602
flat angles P-C4'-P energy: -6.368
tors. eta vs tors. theta energy: -8.055
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: 7, replica: 2
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -149.692248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.692248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.971418 (E_RNA)
where:
Base-Base interactions energy: -107.018
where: short stacking energy: -34.479
Base-Backbone interact. energy: -0.833
local terms energy: -44.120907
where:
bonds (distance) C4'-P energy: -8.547
bonds (distance) P-C4' energy: -11.438
flat angles C4'-P-C4' energy: -12.021
flat angles P-C4'-P energy: -5.288
tors. eta vs tors. theta energy: -6.826
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -168.701018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.701018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.756100 (E_RNA)
where:
Base-Base interactions energy: -120.777
where: short stacking energy: -55.968
Base-Backbone interact. energy: 0.300
local terms energy: -57.279137
where:
bonds (distance) C4'-P energy: -12.551
bonds (distance) P-C4' energy: -15.849
flat angles C4'-P-C4' energy: -8.958
flat angles P-C4'-P energy: -7.850
tors. eta vs tors. theta energy: -12.071
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: 4
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -223.182788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.182788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.490407 (E_RNA)
where:
Base-Base interactions energy: -147.714
where: short stacking energy: -62.452
Base-Backbone interact. energy: -0.394
local terms energy: -75.382907
where:
bonds (distance) C4'-P energy: -12.629
bonds (distance) P-C4' energy: -16.848
flat angles C4'-P-C4' energy: -15.052
flat angles P-C4'-P energy: -12.200
tors. eta vs tors. theta energy: -18.654
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: 2, replica: 7
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -220.077336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.077336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.711603 (E_RNA)
where:
Base-Base interactions energy: -146.908
where: short stacking energy: -63.411
Base-Backbone interact. energy: -0.302
local terms energy: -73.501580
where:
bonds (distance) C4'-P energy: -15.693
bonds (distance) P-C4' energy: -16.570
flat angles C4'-P-C4' energy: -14.493
flat angles P-C4'-P energy: -11.919
tors. eta vs tors. theta energy: -14.826
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -222.137234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.137234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.386464 (E_RNA)
where:
Base-Base interactions energy: -140.294
where: short stacking energy: -64.921
Base-Backbone interact. energy: -0.478
local terms energy: -82.207329
where:
bonds (distance) C4'-P energy: -16.321
bonds (distance) P-C4' energy: -16.252
flat angles C4'-P-C4' energy: -16.463
flat angles P-C4'-P energy: -12.066
tors. eta vs tors. theta energy: -21.106
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -185.610198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.610198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.131289 (E_RNA)
where:
Base-Base interactions energy: -121.043
where: short stacking energy: -49.433
Base-Backbone interact. energy: -0.617
local terms energy: -71.875987
where:
bonds (distance) C4'-P energy: -17.469
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -14.673
flat angles P-C4'-P energy: -7.181
tors. eta vs tors. theta energy: -13.787
Dist. restrs. and SS energy: 4.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.404 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -160.284014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.284014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.835341 (E_RNA)
where:
Base-Base interactions energy: -113.896
where: short stacking energy: -48.118
Base-Backbone interact. energy: -0.414
local terms energy: -51.525596
where:
bonds (distance) C4'-P energy: -12.497
bonds (distance) P-C4' energy: -13.577
flat angles C4'-P-C4' energy: -9.151
flat angles P-C4'-P energy: -5.800
tors. eta vs tors. theta energy: -10.500
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -188.990287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.990287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.846773 (E_RNA)
where:
Base-Base interactions energy: -128.142
where: short stacking energy: -37.377
Base-Backbone interact. energy: -0.126
local terms energy: -61.577990
where:
bonds (distance) C4'-P energy: -10.398
bonds (distance) P-C4' energy: -13.181
flat angles C4'-P-C4' energy: -18.318
flat angles P-C4'-P energy: -11.546
tors. eta vs tors. theta energy: -8.134
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: 3
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -174.368862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.368862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.121567 (E_RNA)
where:
Base-Base interactions energy: -120.196
where: short stacking energy: -52.757
Base-Backbone interact. energy: -0.556
local terms energy: -66.730369
where:
bonds (distance) C4'-P energy: -10.746
bonds (distance) P-C4' energy: -11.470
flat angles C4'-P-C4' energy: -16.560
flat angles P-C4'-P energy: -12.752
tors. eta vs tors. theta energy: -15.203
Dist. restrs. and SS energy: 8.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.361 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -126.723911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.723911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.771452 (E_RNA)
where:
Base-Base interactions energy: -80.596
where: short stacking energy: -28.284
Base-Backbone interact. energy: -0.868
local terms energy: -50.307625
where:
bonds (distance) C4'-P energy: -14.824
bonds (distance) P-C4' energy: -15.195
flat angles C4'-P-C4' energy: -12.018
flat angles P-C4'-P energy: -7.619
tors. eta vs tors. theta energy: -0.652
Dist. restrs. and SS energy: 5.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -235.695483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.695483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.055096 (E_RNA)
where:
Base-Base interactions energy: -151.796
where: short stacking energy: -64.482
Base-Backbone interact. energy: -0.408
local terms energy: -84.626755
where:
bonds (distance) C4'-P energy: -17.651
bonds (distance) P-C4' energy: -18.249
flat angles C4'-P-C4' energy: -16.810
flat angles P-C4'-P energy: -14.251
tors. eta vs tors. theta energy: -17.667
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -236.573020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.573020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.636292 (E_RNA)
where:
Base-Base interactions energy: -153.407
where: short stacking energy: -67.267
Base-Backbone interact. energy: -0.582
local terms energy: -83.352150
where:
bonds (distance) C4'-P energy: -18.201
bonds (distance) P-C4' energy: -19.033
flat angles C4'-P-C4' energy: -16.120
flat angles P-C4'-P energy: -12.117
tors. eta vs tors. theta energy: -17.881
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -214.178442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.178442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.749590 (E_RNA)
where:
Base-Base interactions energy: -135.792
where: short stacking energy: -59.278
Base-Backbone interact. energy: -0.423
local terms energy: -78.796281
where:
bonds (distance) C4'-P energy: -14.618
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -14.448
flat angles P-C4'-P energy: -14.511
tors. eta vs tors. theta energy: -19.158
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -182.335467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.335467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.862251 (E_RNA)
where:
Base-Base interactions energy: -123.348
where: short stacking energy: -47.511
Base-Backbone interact. energy: -0.998
local terms energy: -63.888457
where:
bonds (distance) C4'-P energy: -8.444
bonds (distance) P-C4' energy: -20.892
flat angles C4'-P-C4' energy: -15.570
flat angles P-C4'-P energy: -7.480
tors. eta vs tors. theta energy: -11.503
Dist. restrs. and SS energy: 3.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.372 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -183.538860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.538860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.935478 (E_RNA)
where:
Base-Base interactions energy: -126.972
where: short stacking energy: -39.095
Base-Backbone interact. energy: -0.299
local terms energy: -56.664777
where:
bonds (distance) C4'-P energy: -11.599
bonds (distance) P-C4' energy: -14.483
flat angles C4'-P-C4' energy: -12.531
flat angles P-C4'-P energy: -11.896
tors. eta vs tors. theta energy: -6.155
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -183.840902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.840902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.506722 (E_RNA)
where:
Base-Base interactions energy: -119.604
where: short stacking energy: -51.509
Base-Backbone interact. energy: -0.054
local terms energy: -68.965083
where:
bonds (distance) C4'-P energy: -16.706
bonds (distance) P-C4' energy: -19.006
flat angles C4'-P-C4' energy: -16.382
flat angles P-C4'-P energy: -7.610
tors. eta vs tors. theta energy: -9.262
Dist. restrs. and SS energy: 4.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -155.942558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.942558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.125698 (E_RNA)
where:
Base-Base interactions energy: -116.584
where: short stacking energy: -47.468
Base-Backbone interact. energy: -0.520
local terms energy: -51.296877
where:
bonds (distance) C4'-P energy: -6.279
bonds (distance) P-C4' energy: -11.090
flat angles C4'-P-C4' energy: -16.409
flat angles P-C4'-P energy: -9.767
tors. eta vs tors. theta energy: -7.751
Dist. restrs. and SS energy: 11.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -134.399236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.399236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.870896 (E_RNA)
where:
Base-Base interactions energy: -92.404
where: short stacking energy: -31.234
Base-Backbone interact. energy: -0.530
local terms energy: -48.937118
where:
bonds (distance) C4'-P energy: -12.459
bonds (distance) P-C4' energy: -15.570
flat angles C4'-P-C4' energy: -3.705
flat angles P-C4'-P energy: -9.042
tors. eta vs tors. theta energy: -8.161
Dist. restrs. and SS energy: 7.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -242.564184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.564184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.808677 (E_RNA)
where:
Base-Base interactions energy: -155.794
where: short stacking energy: -68.614
Base-Backbone interact. energy: -0.565
local terms energy: -86.449702
where:
bonds (distance) C4'-P energy: -17.395
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -17.566
flat angles P-C4'-P energy: -13.442
tors. eta vs tors. theta energy: -19.714
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: 4
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -227.799892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.799892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.089117 (E_RNA)
where:
Base-Base interactions energy: -153.671
where: short stacking energy: -63.270
Base-Backbone interact. energy: -0.259
local terms energy: -74.159482
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -15.613
flat angles C4'-P-C4' energy: -16.605
flat angles P-C4'-P energy: -8.830
tors. eta vs tors. theta energy: -17.133
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -215.413386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.413386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.868651 (E_RNA)
where:
Base-Base interactions energy: -136.894
where: short stacking energy: -57.801
Base-Backbone interact. energy: -0.540
local terms energy: -79.425219
where:
bonds (distance) C4'-P energy: -17.395
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -14.840
flat angles P-C4'-P energy: -12.959
tors. eta vs tors. theta energy: -15.024
Dist. restrs. and SS energy: 0.455 (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: 8
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -189.942174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.942174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.369488 (E_RNA)
where:
Base-Base interactions energy: -123.669
where: short stacking energy: -57.245
Base-Backbone interact. energy: -0.492
local terms energy: -68.098244
where:
bonds (distance) C4'-P energy: -16.856
bonds (distance) P-C4' energy: -18.514
flat angles C4'-P-C4' energy: -9.854
flat angles P-C4'-P energy: -9.526
tors. eta vs tors. theta energy: -13.348
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -186.665656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.665656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.102567 (E_RNA)
where:
Base-Base interactions energy: -121.341
where: short stacking energy: -41.499
Base-Backbone interact. energy: -0.196
local terms energy: -66.566322
where:
bonds (distance) C4'-P energy: -13.045
bonds (distance) P-C4' energy: -13.430
flat angles C4'-P-C4' energy: -18.401
flat angles P-C4'-P energy: -9.019
tors. eta vs tors. theta energy: -12.672
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -186.914858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.914858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.861256 (E_RNA)
where:
Base-Base interactions energy: -130.349
where: short stacking energy: -52.602
Base-Backbone interact. energy: -0.546
local terms energy: -56.966684
where:
bonds (distance) C4'-P energy: -12.098
bonds (distance) P-C4' energy: -13.028
flat angles C4'-P-C4' energy: -11.734
flat angles P-C4'-P energy: -9.472
tors. eta vs tors. theta energy: -10.636
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -162.098163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.098163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.589441 (E_RNA)
where:
Base-Base interactions energy: -109.846
where: short stacking energy: -30.733
Base-Backbone interact. energy: -1.611
local terms energy: -51.685693
where:
bonds (distance) C4'-P energy: -9.707
bonds (distance) P-C4' energy: -21.311
flat angles C4'-P-C4' energy: -10.041
flat angles P-C4'-P energy: -6.848
tors. eta vs tors. theta energy: -3.779
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -155.748881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.748881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.627635 (E_RNA)
where:
Base-Base interactions energy: -103.495
where: short stacking energy: -35.551
Base-Backbone interact. energy: -0.444
local terms energy: -59.688551
where:
bonds (distance) C4'-P energy: -13.460
bonds (distance) P-C4' energy: -17.422
flat angles C4'-P-C4' energy: -13.911
flat angles P-C4'-P energy: -7.136
tors. eta vs tors. theta energy: -7.761
Dist. restrs. and SS energy: 7.879 (S_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: 329
Temperature: 0.900000
Total energy: -239.523875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.523875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.664126 (E_RNA)
where:
Base-Base interactions energy: -153.454
where: short stacking energy: -67.555
Base-Backbone interact. energy: -0.483
local terms energy: -85.823745
where:
bonds (distance) C4'-P energy: -17.109
bonds (distance) P-C4' energy: -17.474
flat angles C4'-P-C4' energy: -18.210
flat angles P-C4'-P energy: -15.274
tors. eta vs tors. theta energy: -17.757
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -214.568952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.568952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.835948 (E_RNA)
where:
Base-Base interactions energy: -140.726
where: short stacking energy: -55.394
Base-Backbone interact. energy: -0.363
local terms energy: -74.603877
where:
bonds (distance) C4'-P energy: -14.727
bonds (distance) P-C4' energy: -16.931
flat angles C4'-P-C4' energy: -16.589
flat angles P-C4'-P energy: -11.719
tors. eta vs tors. theta energy: -14.636
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -213.029582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.029582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.256145 (E_RNA)
where:
Base-Base interactions energy: -144.111
where: short stacking energy: -62.389
Base-Backbone interact. energy: -0.593
local terms energy: -68.551764
where:
bonds (distance) C4'-P energy: -10.155
bonds (distance) P-C4' energy: -18.867
flat angles C4'-P-C4' energy: -15.203
flat angles P-C4'-P energy: -9.266
tors. eta vs tors. theta energy: -15.061
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: 1
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -193.745574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.745574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.789906 (E_RNA)
where:
Base-Base interactions energy: -127.946
where: short stacking energy: -45.534
Base-Backbone interact. energy: -0.122
local terms energy: -65.721073
where:
bonds (distance) C4'-P energy: -12.166
bonds (distance) P-C4' energy: -19.439
flat angles C4'-P-C4' energy: -10.153
flat angles P-C4'-P energy: -11.272
tors. eta vs tors. theta energy: -12.691
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: 8
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -177.955111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.955111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.042989 (E_RNA)
where:
Base-Base interactions energy: -123.034
where: short stacking energy: -55.357
Base-Backbone interact. energy: -0.535
local terms energy: -57.747234
where:
bonds (distance) C4'-P energy: -10.932
bonds (distance) P-C4' energy: -13.748
flat angles C4'-P-C4' energy: -14.114
flat angles P-C4'-P energy: -3.372
tors. eta vs tors. theta energy: -15.581
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -187.175194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.175194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.798556 (E_RNA)
where:
Base-Base interactions energy: -128.545
where: short stacking energy: -48.500
Base-Backbone interact. energy: -0.631
local terms energy: -58.622302
where:
bonds (distance) C4'-P energy: -12.497
bonds (distance) P-C4' energy: -17.699
flat angles C4'-P-C4' energy: -11.114
flat angles P-C4'-P energy: -9.124
tors. eta vs tors. theta energy: -8.189
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: 2
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -142.582122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.582122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.185741 (E_RNA)
where:
Base-Base interactions energy: -89.866
where: short stacking energy: -36.024
Base-Backbone interact. energy: -0.236
local terms energy: -57.359074
where:
bonds (distance) C4'-P energy: -13.146
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -15.447
flat angles P-C4'-P energy: -6.577
tors. eta vs tors. theta energy: -7.573
Dist. restrs. and SS energy: 4.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -158.884287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.884287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.757368 (E_RNA)
where:
Base-Base interactions energy: -117.595
where: short stacking energy: -42.523
Base-Backbone interact. energy: -0.320
local terms energy: -49.411621
where:
bonds (distance) C4'-P energy: -9.549
bonds (distance) P-C4' energy: -12.552
flat angles C4'-P-C4' energy: -15.994
flat angles P-C4'-P energy: -7.678
tors. eta vs tors. theta energy: -3.639
Dist. restrs. and SS energy: 5.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -219.566913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.566913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.024654 (E_RNA)
where:
Base-Base interactions energy: -141.982
where: short stacking energy: -59.048
Base-Backbone interact. energy: -0.329
local terms energy: -77.713435
where:
bonds (distance) C4'-P energy: -17.163
bonds (distance) P-C4' energy: -14.619
flat angles C4'-P-C4' energy: -16.469
flat angles P-C4'-P energy: -10.609
tors. eta vs tors. theta energy: -18.853
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: 4
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -215.772588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.772588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.960042 (E_RNA)
where:
Base-Base interactions energy: -138.945
where: short stacking energy: -60.324
Base-Backbone interact. energy: -0.339
local terms energy: -77.230326
where:
bonds (distance) C4'-P energy: -18.703
bonds (distance) P-C4' energy: -15.071
flat angles C4'-P-C4' energy: -16.553
flat angles P-C4'-P energy: -12.125
tors. eta vs tors. theta energy: -14.779
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -208.003783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.003783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.183381 (E_RNA)
where:
Base-Base interactions energy: -137.918
where: short stacking energy: -53.889
Base-Backbone interact. energy: -0.019
local terms energy: -70.246430
where:
bonds (distance) C4'-P energy: -16.156
bonds (distance) P-C4' energy: -13.991
flat angles C4'-P-C4' energy: -17.228
flat angles P-C4'-P energy: -10.940
tors. eta vs tors. theta energy: -11.931
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: 4, replica: 6
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -208.292916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.292916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.474132 (E_RNA)
where:
Base-Base interactions energy: -139.816
where: short stacking energy: -56.945
Base-Backbone interact. energy: -0.528
local terms energy: -68.130290
where:
bonds (distance) C4'-P energy: -11.421
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -16.803
flat angles P-C4'-P energy: -8.887
tors. eta vs tors. theta energy: -13.782
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: 5
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -179.590232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.590232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.863277 (E_RNA)
where:
Base-Base interactions energy: -121.824
where: short stacking energy: -41.867
Base-Backbone interact. energy: 0.419
local terms energy: -58.457875
where:
bonds (distance) C4'-P energy: -11.098
bonds (distance) P-C4' energy: -21.521
flat angles C4'-P-C4' energy: -8.261
flat angles P-C4'-P energy: -6.475
tors. eta vs tors. theta energy: -11.103
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: 6, replica: 8
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -160.225967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.225967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.042240 (E_RNA)
where:
Base-Base interactions energy: -105.859
where: short stacking energy: -37.629
Base-Backbone interact. energy: -0.924
local terms energy: -61.112334
where:
bonds (distance) C4'-P energy: -13.192
bonds (distance) P-C4' energy: -17.805
flat angles C4'-P-C4' energy: -9.740
flat angles P-C4'-P energy: -7.543
tors. eta vs tors. theta energy: -12.832
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.854 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -155.931197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.931197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.568831 (E_RNA)
where:
Base-Base interactions energy: -106.494
where: short stacking energy: -35.282
Base-Backbone interact. energy: -0.268
local terms energy: -55.840737
where:
bonds (distance) C4'-P energy: -11.614
bonds (distance) P-C4' energy: -11.850
flat angles C4'-P-C4' energy: -11.312
flat angles P-C4'-P energy: -11.516
tors. eta vs tors. theta energy: -9.549
Dist. restrs. and SS energy: 5.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -120.431920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.431920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.814662 (E_RNA)
where:
Base-Base interactions energy: -85.850
where: short stacking energy: -36.748
Base-Backbone interact. energy: -0.808
local terms energy: -42.995703
where:
bonds (distance) C4'-P energy: -14.989
bonds (distance) P-C4' energy: -0.299
flat angles C4'-P-C4' energy: -9.532
flat angles P-C4'-P energy: -6.111
tors. eta vs tors. theta energy: -12.064
Dist. restrs. and SS energy: 8.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -225.031702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.031702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.266659 (E_RNA)
where:
Base-Base interactions energy: -144.498
where: short stacking energy: -57.606
Base-Backbone interact. energy: -0.329
local terms energy: -80.439206
where:
bonds (distance) C4'-P energy: -15.578
bonds (distance) P-C4' energy: -18.534
flat angles C4'-P-C4' energy: -17.576
flat angles P-C4'-P energy: -14.769
tors. eta vs tors. theta energy: -13.982
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: 1
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -228.946297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.946297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.046602 (E_RNA)
where:
Base-Base interactions energy: -146.337
where: short stacking energy: -63.231
Base-Backbone interact. energy: -0.122
local terms energy: -82.587978
where:
bonds (distance) C4'-P energy: -17.126
bonds (distance) P-C4' energy: -16.120
flat angles C4'-P-C4' energy: -19.293
flat angles P-C4'-P energy: -12.160
tors. eta vs tors. theta energy: -17.889
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: 3, replica: 4
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -217.480663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.480663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.278392 (E_RNA)
where:
Base-Base interactions energy: -143.109
where: short stacking energy: -64.553
Base-Backbone interact. energy: -0.338
local terms energy: -75.831500
where:
bonds (distance) C4'-P energy: -14.294
bonds (distance) P-C4' energy: -14.040
flat angles C4'-P-C4' energy: -15.951
flat angles P-C4'-P energy: -12.896
tors. eta vs tors. theta energy: -18.651
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -187.828456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.828456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.049304 (E_RNA)
where:
Base-Base interactions energy: -129.214
where: short stacking energy: -46.695
Base-Backbone interact. energy: -0.606
local terms energy: -58.228549
where:
bonds (distance) C4'-P energy: -12.170
bonds (distance) P-C4' energy: -16.647
flat angles C4'-P-C4' energy: -10.998
flat angles P-C4'-P energy: -10.193
tors. eta vs tors. theta energy: -8.221
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: 5, replica: 6
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -195.589277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.589277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.717343 (E_RNA)
where:
Base-Base interactions energy: -132.140
where: short stacking energy: -53.197
Base-Backbone interact. energy: 1.160
local terms energy: -65.691101
where:
bonds (distance) C4'-P energy: -14.932
bonds (distance) P-C4' energy: -11.713
flat angles C4'-P-C4' energy: -14.680
flat angles P-C4'-P energy: -12.216
tors. eta vs tors. theta energy: -12.151
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -169.477411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.477411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.245273 (E_RNA)
where:
Base-Base interactions energy: -114.586
where: short stacking energy: -38.730
Base-Backbone interact. energy: -0.214
local terms energy: -61.622316
where:
bonds (distance) C4'-P energy: -12.463
bonds (distance) P-C4' energy: -13.789
flat angles C4'-P-C4' energy: -12.684
flat angles P-C4'-P energy: -12.699
tors. eta vs tors. theta energy: -9.987
Dist. restrs. and SS energy: 4.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -140.617735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.617735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.207484 (E_RNA)
where:
Base-Base interactions energy: -94.712
where: short stacking energy: -35.049
Base-Backbone interact. energy: -0.206
local terms energy: -52.255475
where:
bonds (distance) C4'-P energy: -14.475
bonds (distance) P-C4' energy: -13.323
flat angles C4'-P-C4' energy: -10.499
flat angles P-C4'-P energy: -8.553
tors. eta vs tors. theta energy: -5.404
Dist. restrs. and SS energy: 3.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.966 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -107.284008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.284008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.496950 (E_RNA)
where:
Base-Base interactions energy: -59.314
where: short stacking energy: -15.076
Base-Backbone interact. energy: -0.776
local terms energy: -53.406745
where:
bonds (distance) C4'-P energy: -11.151
bonds (distance) P-C4' energy: -17.959
flat angles C4'-P-C4' energy: -14.954
flat angles P-C4'-P energy: -7.842
tors. eta vs tors. theta energy: -1.500
Dist. restrs. and SS energy: 6.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -220.108178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.108178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.325057 (E_RNA)
where:
Base-Base interactions energy: -142.180
where: short stacking energy: -56.604
Base-Backbone interact. energy: 0.174
local terms energy: -78.319648
where:
bonds (distance) C4'-P energy: -13.391
bonds (distance) P-C4' energy: -19.024
flat angles C4'-P-C4' energy: -18.005
flat angles P-C4'-P energy: -12.768
tors. eta vs tors. theta energy: -15.132
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -225.594238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.594238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.911926 (E_RNA)
where:
Base-Base interactions energy: -143.502
where: short stacking energy: -58.308
Base-Backbone interact. energy: -0.408
local terms energy: -84.070586
where:
bonds (distance) C4'-P energy: -15.677
bonds (distance) P-C4' energy: -18.754
flat angles C4'-P-C4' energy: -16.919
flat angles P-C4'-P energy: -15.854
tors. eta vs tors. theta energy: -16.867
Dist. restrs. and SS energy: 2.318 (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: 5
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -196.521472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.521472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.530816 (E_RNA)
where:
Base-Base interactions energy: -128.284
where: short stacking energy: -40.611
Base-Backbone interact. energy: -0.791
local terms energy: -67.455799
where:
bonds (distance) C4'-P energy: -13.759
bonds (distance) P-C4' energy: -19.094
flat angles C4'-P-C4' energy: -15.591
flat angles P-C4'-P energy: -10.956
tors. eta vs tors. theta energy: -8.055
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: 4, replica: 4
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -207.419105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.419105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.489596 (E_RNA)
where:
Base-Base interactions energy: -140.282
where: short stacking energy: -55.685
Base-Backbone interact. energy: -0.917
local terms energy: -66.290590
where:
bonds (distance) C4'-P energy: -9.255
bonds (distance) P-C4' energy: -15.945
flat angles C4'-P-C4' energy: -14.085
flat angles P-C4'-P energy: -10.440
tors. eta vs tors. theta energy: -16.565
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: 6
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -193.260175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.260175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.471724 (E_RNA)
where:
Base-Base interactions energy: -135.477
where: short stacking energy: -47.701
Base-Backbone interact. energy: -0.429
local terms energy: -57.660647
where:
bonds (distance) C4'-P energy: -9.599
bonds (distance) P-C4' energy: -15.872
flat angles C4'-P-C4' energy: -12.917
flat angles P-C4'-P energy: -9.573
tors. eta vs tors. theta energy: -9.700
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -175.569129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.569129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.747535 (E_RNA)
where:
Base-Base interactions energy: -103.123
where: short stacking energy: -34.301
Base-Backbone interact. energy: -0.055
local terms energy: -74.642281
where:
bonds (distance) C4'-P energy: -17.481
bonds (distance) P-C4' energy: -15.705
flat angles C4'-P-C4' energy: -14.370
flat angles P-C4'-P energy: -13.960
tors. eta vs tors. theta energy: -13.126
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -133.713680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.713680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.271275 (E_RNA)
where:
Base-Base interactions energy: -98.489
where: short stacking energy: -32.211
Base-Backbone interact. energy: -0.590
local terms energy: -40.464483
where:
bonds (distance) C4'-P energy: -8.919
bonds (distance) P-C4' energy: -15.905
flat angles C4'-P-C4' energy: -8.598
flat angles P-C4'-P energy: -6.632
tors. eta vs tors. theta energy: -0.410
Dist. restrs. and SS energy: 5.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -86.387220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.387220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.586712 (E_RNA)
where:
Base-Base interactions energy: -48.086
where: short stacking energy: -26.336
Base-Backbone interact. energy: -0.517
local terms energy: -47.543871
where:
bonds (distance) C4'-P energy: -7.980
bonds (distance) P-C4' energy: -11.093
flat angles C4'-P-C4' energy: -12.497
flat angles P-C4'-P energy: -8.975
tors. eta vs tors. theta energy: -6.998
Dist. restrs. and SS energy: 8.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -217.526624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.526624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.628338 (E_RNA)
where:
Base-Base interactions energy: -136.701
where: short stacking energy: -56.570
Base-Backbone interact. energy: -0.137
local terms energy: -80.848161
where:
bonds (distance) C4'-P energy: -16.736
bonds (distance) P-C4' energy: -17.032
flat angles C4'-P-C4' energy: -18.732
flat angles P-C4'-P energy: -12.229
tors. eta vs tors. theta energy: -16.120
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -224.955438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.955438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.705865 (E_RNA)
where:
Base-Base interactions energy: -144.213
where: short stacking energy: -64.454
Base-Backbone interact. energy: -0.546
local terms energy: -81.947342
where:
bonds (distance) C4'-P energy: -17.345
bonds (distance) P-C4' energy: -15.854
flat angles C4'-P-C4' energy: -17.889
flat angles P-C4'-P energy: -11.740
tors. eta vs tors. theta energy: -19.120
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -207.418109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.418109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.445343 (E_RNA)
where:
Base-Base interactions energy: -136.893
where: short stacking energy: -42.227
Base-Backbone interact. energy: -0.552
local terms energy: -70.000925
where:
bonds (distance) C4'-P energy: -17.939
bonds (distance) P-C4' energy: -17.187
flat angles C4'-P-C4' energy: -17.068
flat angles P-C4'-P energy: -10.655
tors. eta vs tors. theta energy: -7.151
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: 4, replica: 6
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -194.105903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.105903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.480003 (E_RNA)
where:
Base-Base interactions energy: -132.638
where: short stacking energy: -49.495
Base-Backbone interact. energy: -0.491
local terms energy: -61.350278
where:
bonds (distance) C4'-P energy: -12.927
bonds (distance) P-C4' energy: -17.203
flat angles C4'-P-C4' energy: -12.652
flat angles P-C4'-P energy: -8.720
tors. eta vs tors. theta energy: -9.849
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: 5, replica: 4
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -207.314791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.314791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.627694 (E_RNA)
where:
Base-Base interactions energy: -143.657
where: short stacking energy: -61.207
Base-Backbone interact. energy: -0.867
local terms energy: -63.104029
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -8.459
flat angles C4'-P-C4' energy: -13.777
flat angles P-C4'-P energy: -9.667
tors. eta vs tors. theta energy: -13.260
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -168.022265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.022265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.622950 (E_RNA)
where:
Base-Base interactions energy: -102.209
where: short stacking energy: -43.377
Base-Backbone interact. energy: -0.224
local terms energy: -71.364337
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -20.427
flat angles C4'-P-C4' energy: -14.081
flat angles P-C4'-P energy: -10.742
tors. eta vs tors. theta energy: -11.800
Dist. restrs. and SS energy: 4.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -133.080855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.080855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.631572 (E_RNA)
where:
Base-Base interactions energy: -79.135
where: short stacking energy: -26.246
Base-Backbone interact. energy: -0.506
local terms energy: -56.991116
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -16.473
flat angles C4'-P-C4' energy: -5.030
flat angles P-C4'-P energy: -13.464
tors. eta vs tors. theta energy: -9.213
Dist. restrs. and SS energy: 3.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -95.206452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.206452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.113520 (E_RNA)
where:
Base-Base interactions energy: -68.283
where: short stacking energy: -22.040
Base-Backbone interact. energy: -0.103
local terms energy: -43.111762
where:
bonds (distance) C4'-P energy: -13.432
bonds (distance) P-C4' energy: -16.982
flat angles C4'-P-C4' energy: -13.865
flat angles P-C4'-P energy: -0.915
tors. eta vs tors. theta energy: 2.082
Dist. restrs. and SS energy: 15.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -218.973257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.973257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.439429 (E_RNA)
where:
Base-Base interactions energy: -144.287
where: short stacking energy: -59.270
Base-Backbone interact. energy: 0.226
local terms energy: -76.563096
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -15.927
flat angles C4'-P-C4' energy: -17.006
flat angles P-C4'-P energy: -12.506
tors. eta vs tors. theta energy: -13.573
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -222.836776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.836776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.082054 (E_RNA)
where:
Base-Base interactions energy: -145.087
where: short stacking energy: -62.770
Base-Backbone interact. energy: -0.341
local terms energy: -77.653556
where:
bonds (distance) C4'-P energy: -16.426
bonds (distance) P-C4' energy: -17.200
flat angles C4'-P-C4' energy: -14.497
flat angles P-C4'-P energy: -11.366
tors. eta vs tors. theta energy: -18.164
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: 6
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -201.660288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.660288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.091197 (E_RNA)
where:
Base-Base interactions energy: -133.216
where: short stacking energy: -54.953
Base-Backbone interact. energy: -0.463
local terms energy: -68.562079
where:
bonds (distance) C4'-P energy: -18.855
bonds (distance) P-C4' energy: -15.878
flat angles C4'-P-C4' energy: -16.380
flat angles P-C4'-P energy: -7.644
tors. eta vs tors. theta energy: -9.804
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -195.491114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.491114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.896519 (E_RNA)
where:
Base-Base interactions energy: -132.658
where: short stacking energy: -52.398
Base-Backbone interact. energy: -0.353
local terms energy: -62.886285
where:
bonds (distance) C4'-P energy: -11.343
bonds (distance) P-C4' energy: -15.381
flat angles C4'-P-C4' energy: -13.679
flat angles P-C4'-P energy: -7.672
tors. eta vs tors. theta energy: -14.811
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: 4
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -200.191771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.191771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.379080 (E_RNA)
where:
Base-Base interactions energy: -129.442
where: short stacking energy: -44.357
Base-Backbone interact. energy: -0.632
local terms energy: -70.304945
where:
bonds (distance) C4'-P energy: -17.916
bonds (distance) P-C4' energy: -11.608
flat angles C4'-P-C4' energy: -17.374
flat angles P-C4'-P energy: -8.780
tors. eta vs tors. theta energy: -14.628
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: 6, replica: 3
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -175.655601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.655601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.566098 (E_RNA)
where:
Base-Base interactions energy: -115.870
where: short stacking energy: -33.879
Base-Backbone interact. energy: -0.214
local terms energy: -61.481379
where:
bonds (distance) C4'-P energy: -15.491
bonds (distance) P-C4' energy: -11.851
flat angles C4'-P-C4' energy: -13.362
flat angles P-C4'-P energy: -8.169
tors. eta vs tors. theta energy: -12.609
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: 2
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -120.318246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.318246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.796082 (E_RNA)
where:
Base-Base interactions energy: -81.725
where: short stacking energy: -22.600
Base-Backbone interact. energy: -0.375
local terms energy: -46.695828
where:
bonds (distance) C4'-P energy: -12.967
bonds (distance) P-C4' energy: -16.744
flat angles C4'-P-C4' energy: -11.245
flat angles P-C4'-P energy: -0.893
tors. eta vs tors. theta energy: -4.847
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: 8
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -134.404373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.404373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.371047 (E_RNA)
where:
Base-Base interactions energy: -80.660
where: short stacking energy: -38.605
Base-Backbone interact. energy: -0.257
local terms energy: -62.454163
where:
bonds (distance) C4'-P energy: -17.796
bonds (distance) P-C4' energy: -13.023
flat angles C4'-P-C4' energy: -16.061
flat angles P-C4'-P energy: -7.453
tors. eta vs tors. theta energy: -8.123
Dist. restrs. and SS energy: 8.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -235.758096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.758096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.047591 (E_RNA)
where:
Base-Base interactions energy: -145.918
where: short stacking energy: -65.186
Base-Backbone interact. energy: 0.120
local terms energy: -90.249234
where:
bonds (distance) C4'-P energy: -17.799
bonds (distance) P-C4' energy: -19.404
flat angles C4'-P-C4' energy: -19.677
flat angles P-C4'-P energy: -12.635
tors. eta vs tors. theta energy: -20.734
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: 335
Temperature: 0.964286
Total energy: -221.813163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.813163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.961499 (E_RNA)
where:
Base-Base interactions energy: -144.438
where: short stacking energy: -59.714
Base-Backbone interact. energy: -0.296
local terms energy: -77.227290
where:
bonds (distance) C4'-P energy: -16.397
bonds (distance) P-C4' energy: -15.099
flat angles C4'-P-C4' energy: -15.542
flat angles P-C4'-P energy: -11.770
tors. eta vs tors. theta energy: -18.419
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: 6
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -207.095245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.095245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.440107 (E_RNA)
where:
Base-Base interactions energy: -140.270
where: short stacking energy: -61.793
Base-Backbone interact. energy: -0.476
local terms energy: -67.142714
where:
bonds (distance) C4'-P energy: -17.685
bonds (distance) P-C4' energy: -14.014
flat angles C4'-P-C4' energy: -11.003
flat angles P-C4'-P energy: -12.215
tors. eta vs tors. theta energy: -12.226
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -208.885472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.885472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.188622 (E_RNA)
where:
Base-Base interactions energy: -133.809
where: short stacking energy: -52.861
Base-Backbone interact. energy: -0.477
local terms energy: -74.903018
where:
bonds (distance) C4'-P energy: -11.762
bonds (distance) P-C4' energy: -21.318
flat angles C4'-P-C4' energy: -16.217
flat angles P-C4'-P energy: -13.178
tors. eta vs tors. theta energy: -12.429
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: 5
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -189.852188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.852188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.415482 (E_RNA)
where:
Base-Base interactions energy: -121.826
where: short stacking energy: -47.069
Base-Backbone interact. energy: -0.538
local terms energy: -68.051862
where:
bonds (distance) C4'-P energy: -15.076
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -16.179
flat angles P-C4'-P energy: -10.143
tors. eta vs tors. theta energy: -10.079
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: 335
Temperature: 1.221429
Total energy: -141.780046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.780046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.335214 (E_RNA)
where:
Base-Base interactions energy: -88.502
where: short stacking energy: -36.327
Base-Backbone interact. energy: 0.181
local terms energy: -59.014236
where:
bonds (distance) C4'-P energy: -10.539
bonds (distance) P-C4' energy: -18.607
flat angles C4'-P-C4' energy: -12.014
flat angles P-C4'-P energy: -7.910
tors. eta vs tors. theta energy: -9.944
Dist. restrs. and SS energy: 5.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -170.988375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.988375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.212387 (E_RNA)
where:
Base-Base interactions energy: -117.956
where: short stacking energy: -47.202
Base-Backbone interact. energy: -0.224
local terms energy: -57.869281
where:
bonds (distance) C4'-P energy: -6.496
bonds (distance) P-C4' energy: -10.768
flat angles C4'-P-C4' energy: -11.457
flat angles P-C4'-P energy: -11.744
tors. eta vs tors. theta energy: -17.404
Dist. restrs. and SS energy: 4.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -130.572331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.572331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.686523 (E_RNA)
where:
Base-Base interactions energy: -72.179
where: short stacking energy: -28.037
Base-Backbone interact. energy: -0.523
local terms energy: -62.681429
where:
bonds (distance) C4'-P energy: -17.444
bonds (distance) P-C4' energy: -16.278
flat angles C4'-P-C4' energy: -10.374
flat angles P-C4'-P energy: -10.207
tors. eta vs tors. theta energy: -8.378
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -227.082312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.082312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.327808 (E_RNA)
where:
Base-Base interactions energy: -145.977
where: short stacking energy: -66.446
Base-Backbone interact. energy: 0.440
local terms energy: -81.790816
where:
bonds (distance) C4'-P energy: -14.478
bonds (distance) P-C4' energy: -16.708
flat angles C4'-P-C4' energy: -18.156
flat angles P-C4'-P energy: -10.289
tors. eta vs tors. theta energy: -22.160
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: 2, replica: 1
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -217.188010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.188010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.732172 (E_RNA)
where:
Base-Base interactions energy: -139.281
where: short stacking energy: -59.434
Base-Backbone interact. energy: -0.038
local terms energy: -82.852263
where:
bonds (distance) C4'-P energy: -13.437
bonds (distance) P-C4' energy: -21.275
flat angles C4'-P-C4' energy: -15.399
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -20.696
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.439 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -211.545570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.545570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.568142 (E_RNA)
where:
Base-Base interactions energy: -137.135
where: short stacking energy: -51.315
Base-Backbone interact. energy: -0.349
local terms energy: -74.083534
where:
bonds (distance) C4'-P energy: -16.660
bonds (distance) P-C4' energy: -18.321
flat angles C4'-P-C4' energy: -18.725
flat angles P-C4'-P energy: -10.439
tors. eta vs tors. theta energy: -9.938
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -201.231105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.231105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.547872 (E_RNA)
where:
Base-Base interactions energy: -136.874
where: short stacking energy: -52.324
Base-Backbone interact. energy: -0.756
local terms energy: -64.917636
where:
bonds (distance) C4'-P energy: -18.454
bonds (distance) P-C4' energy: -14.313
flat angles C4'-P-C4' energy: -13.808
flat angles P-C4'-P energy: -10.105
tors. eta vs tors. theta energy: -8.238
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -179.738614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.738614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.025292 (E_RNA)
where:
Base-Base interactions energy: -127.873
where: short stacking energy: -45.440
Base-Backbone interact. energy: -0.884
local terms energy: -51.267864
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -12.339
flat angles C4'-P-C4' energy: -10.456
flat angles P-C4'-P energy: -7.114
tors. eta vs tors. theta energy: -7.886
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: 6, replica: 2
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -154.159454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.159454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.455252 (E_RNA)
where:
Base-Base interactions energy: -102.536
where: short stacking energy: -48.582
Base-Backbone interact. energy: -0.451
local terms energy: -59.467913
where:
bonds (distance) C4'-P energy: -13.386
bonds (distance) P-C4' energy: -12.769
flat angles C4'-P-C4' energy: -16.924
flat angles P-C4'-P energy: -3.609
tors. eta vs tors. theta energy: -12.780
Dist. restrs. and SS energy: 8.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -145.678551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.678551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.864674 (E_RNA)
where:
Base-Base interactions energy: -95.447
where: short stacking energy: -29.727
Base-Backbone interact. energy: -0.613
local terms energy: -54.066444
where:
bonds (distance) C4'-P energy: -13.263
bonds (distance) P-C4' energy: -12.285
flat angles C4'-P-C4' energy: -11.693
flat angles P-C4'-P energy: -8.395
tors. eta vs tors. theta energy: -8.430
Dist. restrs. and SS energy: 4.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -99.125952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.125952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.194632 (E_RNA)
where:
Base-Base interactions energy: -62.700
where: short stacking energy: -23.685
Base-Backbone interact. energy: -0.336
local terms energy: -48.158874
where:
bonds (distance) C4'-P energy: -12.756
bonds (distance) P-C4' energy: -13.375
flat angles C4'-P-C4' energy: -9.920
flat angles P-C4'-P energy: -7.928
tors. eta vs tors. theta energy: -4.179
Dist. restrs. and SS energy: 12.069 (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: 7
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -234.175512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.175512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.188538 (E_RNA)
where:
Base-Base interactions energy: -155.831
where: short stacking energy: -66.771
Base-Backbone interact. energy: -0.339
local terms energy: -78.018993
where:
bonds (distance) C4'-P energy: -15.610
bonds (distance) P-C4' energy: -15.898
flat angles C4'-P-C4' energy: -16.015
flat angles P-C4'-P energy: -9.599
tors. eta vs tors. theta energy: -20.897
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: 1
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -223.300822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.300822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.601923 (E_RNA)
where:
Base-Base interactions energy: -143.052
where: short stacking energy: -69.564
Base-Backbone interact. energy: 0.166
local terms energy: -82.946249
where:
bonds (distance) C4'-P energy: -14.729
bonds (distance) P-C4' energy: -15.573
flat angles C4'-P-C4' energy: -15.992
flat angles P-C4'-P energy: -13.343
tors. eta vs tors. theta energy: -23.309
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -216.107490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.107490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.098821 (E_RNA)
where:
Base-Base interactions energy: -146.476
where: short stacking energy: -59.642
Base-Backbone interact. energy: -0.733
local terms energy: -69.890106
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -13.913
flat angles C4'-P-C4' energy: -15.400
flat angles P-C4'-P energy: -11.770
tors. eta vs tors. theta energy: -15.027
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: 4, replica: 5
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -186.767392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.767392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.137214 (E_RNA)
where:
Base-Base interactions energy: -122.103
where: short stacking energy: -44.634
Base-Backbone interact. energy: -0.651
local terms energy: -64.382904
where:
bonds (distance) C4'-P energy: -11.962
bonds (distance) P-C4' energy: -10.660
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -15.995
tors. eta vs tors. theta energy: -7.182
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -172.814420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.814420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.433680 (E_RNA)
where:
Base-Base interactions energy: -118.385
where: short stacking energy: -49.043
Base-Backbone interact. energy: -0.549
local terms energy: -54.500394
where:
bonds (distance) C4'-P energy: -12.713
bonds (distance) P-C4' energy: -14.262
flat angles C4'-P-C4' energy: -11.456
flat angles P-C4'-P energy: -10.695
tors. eta vs tors. theta energy: -5.375
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -143.581175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.581175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.518251 (E_RNA)
where:
Base-Base interactions energy: -91.223
where: short stacking energy: -28.618
Base-Backbone interact. energy: -0.759
local terms energy: -56.535942
where:
bonds (distance) C4'-P energy: -5.114
bonds (distance) P-C4' energy: -20.316
flat angles C4'-P-C4' energy: -12.019
flat angles P-C4'-P energy: -7.487
tors. eta vs tors. theta energy: -11.600
Dist. restrs. and SS energy: 4.937 (S_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: 337
Temperature: 1.285714
Total energy: -148.932478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.932478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.705078 (E_RNA)
where:
Base-Base interactions energy: -102.732
where: short stacking energy: -40.562
Base-Backbone interact. energy: -0.167
local terms energy: -54.805902
where:
bonds (distance) C4'-P energy: -13.653
bonds (distance) P-C4' energy: -14.585
flat angles C4'-P-C4' energy: -10.363
flat angles P-C4'-P energy: -8.315
tors. eta vs tors. theta energy: -7.890
Dist. restrs. and SS energy: 8.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -115.365067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.365067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.204458 (E_RNA)
where:
Base-Base interactions energy: -71.422
where: short stacking energy: -15.930
Base-Backbone interact. energy: -0.528
local terms energy: -50.170506
where:
bonds (distance) C4'-P energy: -8.471
bonds (distance) P-C4' energy: -16.225
flat angles C4'-P-C4' energy: -12.427
flat angles P-C4'-P energy: -12.145
tors. eta vs tors. theta energy: -0.901
Dist. restrs. and SS energy: 4.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -236.865479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.865479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.384402 (E_RNA)
where:
Base-Base interactions energy: -151.035
where: short stacking energy: -66.243
Base-Backbone interact. energy: 0.163
local terms energy: -87.672271
where:
bonds (distance) C4'-P energy: -17.176
bonds (distance) P-C4' energy: -15.835
flat angles C4'-P-C4' energy: -20.640
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -22.403
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -225.233046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.233046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.349325 (E_RNA)
where:
Base-Base interactions energy: -146.427
where: short stacking energy: -58.500
Base-Backbone interact. energy: -0.468
local terms energy: -78.639558
where:
bonds (distance) C4'-P energy: -15.381
bonds (distance) P-C4' energy: -16.653
flat angles C4'-P-C4' energy: -15.799
flat angles P-C4'-P energy: -11.935
tors. eta vs tors. theta energy: -18.872
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -206.619434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.619434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.675957 (E_RNA)
where:
Base-Base interactions energy: -137.785
where: short stacking energy: -51.017
Base-Backbone interact. energy: -0.001
local terms energy: -68.889426
where:
bonds (distance) C4'-P energy: -10.936
bonds (distance) P-C4' energy: -17.027
flat angles C4'-P-C4' energy: -16.143
flat angles P-C4'-P energy: -8.939
tors. eta vs tors. theta energy: -15.844
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: 338
Temperature: 1.092857
Total energy: -198.409726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.409726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.690189 (E_RNA)
where:
Base-Base interactions energy: -134.864
where: short stacking energy: -52.869
Base-Backbone interact. energy: -0.681
local terms energy: -64.145505
where:
bonds (distance) C4'-P energy: -19.505
bonds (distance) P-C4' energy: -16.558
flat angles C4'-P-C4' energy: -15.304
flat angles P-C4'-P energy: -2.335
tors. eta vs tors. theta energy: -10.443
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -191.976017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.976017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.249358 (E_RNA)
where:
Base-Base interactions energy: -135.985
where: short stacking energy: -57.350
Base-Backbone interact. energy: -0.400
local terms energy: -58.660120
where:
bonds (distance) C4'-P energy: -16.387
bonds (distance) P-C4' energy: -11.704
flat angles C4'-P-C4' energy: -11.434
flat angles P-C4'-P energy: -9.071
tors. eta vs tors. theta energy: -10.063
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.796 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -130.557939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.557939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.448258 (E_RNA)
where:
Base-Base interactions energy: -79.459
where: short stacking energy: -28.975
Base-Backbone interact. energy: -0.248
local terms energy: -59.741759
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -13.426
flat angles C4'-P-C4' energy: -15.401
flat angles P-C4'-P energy: -9.303
tors. eta vs tors. theta energy: -6.486
Dist. restrs. and SS energy: 8.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -148.908041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.908041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.638657 (E_RNA)
where:
Base-Base interactions energy: -94.991
where: short stacking energy: -39.159
Base-Backbone interact. energy: -0.179
local terms energy: -67.468997
where:
bonds (distance) C4'-P energy: -12.386
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -11.487
flat angles P-C4'-P energy: -12.766
tors. eta vs tors. theta energy: -11.260
Dist. restrs. and SS energy: 13.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -98.917963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.917963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.223895 (E_RNA)
where:
Base-Base interactions energy: -58.927
where: short stacking energy: -16.120
Base-Backbone interact. energy: 1.270
local terms energy: -45.987512
where:
bonds (distance) C4'-P energy: -12.054
bonds (distance) P-C4' energy: -16.688
flat angles C4'-P-C4' energy: -8.386
flat angles P-C4'-P energy: -8.651
tors. eta vs tors. theta energy: -0.209
Dist. restrs. and SS energy: 4.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -233.579694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.579694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.881767 (E_RNA)
where:
Base-Base interactions energy: -147.059
where: short stacking energy: -67.260
Base-Backbone interact. energy: -0.034
local terms energy: -87.594896
where:
bonds (distance) C4'-P energy: -17.059
bonds (distance) P-C4' energy: -16.001
flat angles C4'-P-C4' energy: -18.718
flat angles P-C4'-P energy: -14.454
tors. eta vs tors. theta energy: -21.363
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -225.403028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.403028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.598898 (E_RNA)
where:
Base-Base interactions energy: -144.163
where: short stacking energy: -55.806
Base-Backbone interact. energy: -0.359
local terms energy: -81.077686
where:
bonds (distance) C4'-P energy: -13.714
bonds (distance) P-C4' energy: -20.863
flat angles C4'-P-C4' energy: -16.587
flat angles P-C4'-P energy: -12.513
tors. eta vs tors. theta energy: -17.400
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: 5
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -199.943587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.943587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.035995 (E_RNA)
where:
Base-Base interactions energy: -137.047
where: short stacking energy: -50.097
Base-Backbone interact. energy: -1.232
local terms energy: -61.756439
where:
bonds (distance) C4'-P energy: -15.085
bonds (distance) P-C4' energy: -12.739
flat angles C4'-P-C4' energy: -10.556
flat angles P-C4'-P energy: -9.519
tors. eta vs tors. theta energy: -13.857
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -204.470234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.470234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.070757 (E_RNA)
where:
Base-Base interactions energy: -136.285
where: short stacking energy: -52.740
Base-Backbone interact. energy: -0.500
local terms energy: -68.286264
where:
bonds (distance) C4'-P energy: -15.466
bonds (distance) P-C4' energy: -11.729
flat angles C4'-P-C4' energy: -13.816
flat angles P-C4'-P energy: -12.921
tors. eta vs tors. theta energy: -14.354
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: 5, replica: 6
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -178.012281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.012281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.176690 (E_RNA)
where:
Base-Base interactions energy: -124.890
where: short stacking energy: -45.408
Base-Backbone interact. energy: -0.227
local terms energy: -53.059158
where:
bonds (distance) C4'-P energy: -12.633
bonds (distance) P-C4' energy: -15.272
flat angles C4'-P-C4' energy: -12.089
flat angles P-C4'-P energy: -8.270
tors. eta vs tors. theta energy: -4.795
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: 6, replica: 3
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -147.062137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.062137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.048426 (E_RNA)
where:
Base-Base interactions energy: -90.708
where: short stacking energy: -36.437
Base-Backbone interact. energy: -0.548
local terms energy: -64.562494
where:
bonds (distance) C4'-P energy: -13.955
bonds (distance) P-C4' energy: -17.047
flat angles C4'-P-C4' energy: -14.482
flat angles P-C4'-P energy: -6.881
tors. eta vs tors. theta energy: -12.198
Dist. restrs. and SS energy: 7.986 (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: 2
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -124.750165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.750165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.898314 (E_RNA)
where:
Base-Base interactions energy: -87.854
where: short stacking energy: -35.992
Base-Backbone interact. energy: -0.504
local terms energy: -47.540557
where:
bonds (distance) C4'-P energy: -16.201
bonds (distance) P-C4' energy: -10.744
flat angles C4'-P-C4' energy: -7.111
flat angles P-C4'-P energy: -8.595
tors. eta vs tors. theta energy: -4.889
Dist. restrs. and SS energy: 11.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -125.749266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.749266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.784200 (E_RNA)
where:
Base-Base interactions energy: -84.365
where: short stacking energy: -26.530
Base-Backbone interact. energy: -0.487
local terms energy: -44.932503
where:
bonds (distance) C4'-P energy: -10.911
bonds (distance) P-C4' energy: -17.646
flat angles C4'-P-C4' energy: -13.578
flat angles P-C4'-P energy: -1.077
tors. eta vs tors. theta energy: -1.720
Dist. restrs. and SS energy: 4.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -224.084546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.084546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.233845 (E_RNA)
where:
Base-Base interactions energy: -143.292
where: short stacking energy: -65.793
Base-Backbone interact. energy: -0.102
local terms energy: -82.186217
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -14.631
flat angles P-C4'-P energy: -13.715
tors. eta vs tors. theta energy: -19.307
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -223.463974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.463974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.615175 (E_RNA)
where:
Base-Base interactions energy: -147.367
where: short stacking energy: -58.909
Base-Backbone interact. energy: -0.378
local terms energy: -75.870046
where:
bonds (distance) C4'-P energy: -16.450
bonds (distance) P-C4' energy: -19.595
flat angles C4'-P-C4' energy: -13.676
flat angles P-C4'-P energy: -6.946
tors. eta vs tors. theta energy: -19.203
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -206.848644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.848644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.930279 (E_RNA)
where:
Base-Base interactions energy: -140.112
where: short stacking energy: -60.969
Base-Backbone interact. energy: 1.185
local terms energy: -68.002787
where:
bonds (distance) C4'-P energy: -11.847
bonds (distance) P-C4' energy: -18.055
flat angles C4'-P-C4' energy: -15.460
flat angles P-C4'-P energy: -8.324
tors. eta vs tors. theta energy: -14.318
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: 5
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -207.766107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.766107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.911721 (E_RNA)
where:
Base-Base interactions energy: -136.870
where: short stacking energy: -53.225
Base-Backbone interact. energy: -0.582
local terms energy: -70.458941
where:
bonds (distance) C4'-P energy: -16.460
bonds (distance) P-C4' energy: -14.904
flat angles C4'-P-C4' energy: -14.489
flat angles P-C4'-P energy: -13.426
tors. eta vs tors. theta energy: -11.179
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: 5, replica: 6
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -200.728980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.728980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.008118 (E_RNA)
where:
Base-Base interactions energy: -131.975
where: short stacking energy: -50.721
Base-Backbone interact. energy: -0.346
local terms energy: -68.686875
where:
bonds (distance) C4'-P energy: -12.335
bonds (distance) P-C4' energy: -13.212
flat angles C4'-P-C4' energy: -17.677
flat angles P-C4'-P energy: -10.172
tors. eta vs tors. theta energy: -15.291
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: 3
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -150.141599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.141599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.727640 (E_RNA)
where:
Base-Base interactions energy: -102.641
where: short stacking energy: -43.568
Base-Backbone interact. energy: 0.184
local terms energy: -57.489351
where:
bonds (distance) C4'-P energy: -12.754
bonds (distance) P-C4' energy: -15.077
flat angles C4'-P-C4' energy: -14.842
flat angles P-C4'-P energy: -9.473
tors. eta vs tors. theta energy: -5.343
Dist. restrs. and SS energy: 9.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -149.951687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.951687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.922025 (E_RNA)
where:
Base-Base interactions energy: -97.409
where: short stacking energy: -46.623
Base-Backbone interact. energy: -0.361
local terms energy: -62.152919
where:
bonds (distance) C4'-P energy: -13.672
bonds (distance) P-C4' energy: -13.678
flat angles C4'-P-C4' energy: -12.671
flat angles P-C4'-P energy: -11.738
tors. eta vs tors. theta energy: -10.394
Dist. restrs. and SS energy: 9.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -106.201058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.201058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.049214 (E_RNA)
where:
Base-Base interactions energy: -63.644
where: short stacking energy: -25.276
Base-Backbone interact. energy: 0.370
local terms energy: -54.775176
where:
bonds (distance) C4'-P energy: -11.089
bonds (distance) P-C4' energy: -16.735
flat angles C4'-P-C4' energy: -18.078
flat angles P-C4'-P energy: -4.703
tors. eta vs tors. theta energy: -4.171
Dist. restrs. and SS energy: 11.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -234.071548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.071548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.177311 (E_RNA)
where:
Base-Base interactions energy: -152.110
where: short stacking energy: -68.219
Base-Backbone interact. energy: -0.173
local terms energy: -82.212737
where:
bonds (distance) C4'-P energy: -17.622
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -19.035
flat angles P-C4'-P energy: -8.913
tors. eta vs tors. theta energy: -21.076
Dist. restrs. and SS energy: 0.106 (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: 7
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -229.960230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.960230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.120234 (E_RNA)
where:
Base-Base interactions energy: -148.333
where: short stacking energy: -59.582
Base-Backbone interact. energy: -0.412
local terms energy: -81.374662
where:
bonds (distance) C4'-P energy: -12.887
bonds (distance) P-C4' energy: -19.059
flat angles C4'-P-C4' energy: -17.051
flat angles P-C4'-P energy: -16.330
tors. eta vs tors. theta energy: -16.048
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: 4
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -217.597397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.597397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.652850 (E_RNA)
where:
Base-Base interactions energy: -144.951
where: short stacking energy: -58.999
Base-Backbone interact. energy: -0.523
local terms energy: -72.179774
where:
bonds (distance) C4'-P energy: -14.070
bonds (distance) P-C4' energy: -13.700
flat angles C4'-P-C4' energy: -18.362
flat angles P-C4'-P energy: -11.339
tors. eta vs tors. theta energy: -14.710
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: 6
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -212.222750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.222750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.585772 (E_RNA)
where:
Base-Base interactions energy: -148.822
where: short stacking energy: -62.801
Base-Backbone interact. energy: 1.076
local terms energy: -64.839103
where:
bonds (distance) C4'-P energy: -10.504
bonds (distance) P-C4' energy: -18.689
flat angles C4'-P-C4' energy: -7.603
flat angles P-C4'-P energy: -11.507
tors. eta vs tors. theta energy: -16.536
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -190.220306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.220306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.710131 (E_RNA)
where:
Base-Base interactions energy: -116.597
where: short stacking energy: -44.032
Base-Backbone interact. energy: -0.334
local terms energy: -73.799401
where:
bonds (distance) C4'-P energy: -17.432
bonds (distance) P-C4' energy: -22.015
flat angles C4'-P-C4' energy: -8.357
flat angles P-C4'-P energy: -8.464
tors. eta vs tors. theta energy: -17.532
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -160.417771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.417771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.001909 (E_RNA)
where:
Base-Base interactions energy: -107.528
where: short stacking energy: -43.904
Base-Backbone interact. energy: -0.987
local terms energy: -55.486850
where:
bonds (distance) C4'-P energy: -14.582
bonds (distance) P-C4' energy: -13.023
flat angles C4'-P-C4' energy: -10.555
flat angles P-C4'-P energy: -8.742
tors. eta vs tors. theta energy: -8.584
Dist. restrs. and SS energy: 3.584 (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: 3
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -142.719067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.719067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.699678 (E_RNA)
where:
Base-Base interactions energy: -95.455
where: short stacking energy: -36.584
Base-Backbone interact. energy: -1.058
local terms energy: -56.187039
where:
bonds (distance) C4'-P energy: -9.069
bonds (distance) P-C4' energy: -13.004
flat angles C4'-P-C4' energy: -14.372
flat angles P-C4'-P energy: -11.701
tors. eta vs tors. theta energy: -8.041
Dist. restrs. and SS energy: 9.981 (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: 8
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -101.431368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.431368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.777566 (E_RNA)
where:
Base-Base interactions energy: -61.411
where: short stacking energy: -13.814
Base-Backbone interact. energy: 0.281
local terms energy: -51.648051
where:
bonds (distance) C4'-P energy: -14.236
bonds (distance) P-C4' energy: -12.693
flat angles C4'-P-C4' energy: -11.343
flat angles P-C4'-P energy: -14.669
tors. eta vs tors. theta energy: 1.293
Dist. restrs. and SS energy: 11.346 (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: 7
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -232.622277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.622277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.739594 (E_RNA)
where:
Base-Base interactions energy: -148.334
where: short stacking energy: -62.249
Base-Backbone interact. energy: -0.843
local terms energy: -83.955187
where:
bonds (distance) C4'-P energy: -14.567
bonds (distance) P-C4' energy: -16.907
flat angles C4'-P-C4' energy: -18.565
flat angles P-C4'-P energy: -15.032
tors. eta vs tors. theta energy: -18.885
Dist. restrs. and SS energy: 0.117 (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: 1
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -225.946997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.946997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.424624 (E_RNA)
where:
Base-Base interactions energy: -135.967
where: short stacking energy: -59.811
Base-Backbone interact. energy: 0.781
local terms energy: -92.961711
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -19.637
flat angles C4'-P-C4' energy: -19.891
flat angles P-C4'-P energy: -15.518
tors. eta vs tors. theta energy: -22.551
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -206.587144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.587144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.897646 (E_RNA)
where:
Base-Base interactions energy: -139.251
where: short stacking energy: -62.757
Base-Backbone interact. energy: -0.438
local terms energy: -67.208588
where:
bonds (distance) C4'-P energy: -17.647
bonds (distance) P-C4' energy: -17.513
flat angles C4'-P-C4' energy: -5.641
flat angles P-C4'-P energy: -10.864
tors. eta vs tors. theta energy: -15.544
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: 4
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -187.312579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.312579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.812251 (E_RNA)
where:
Base-Base interactions energy: -120.459
where: short stacking energy: -42.939
Base-Backbone interact. energy: -0.700
local terms energy: -67.653688
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -17.120
flat angles C4'-P-C4' energy: -13.507
flat angles P-C4'-P energy: -9.711
tors. eta vs tors. theta energy: -12.528
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: 5, replica: 2
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -170.478991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.478991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.429943 (E_RNA)
where:
Base-Base interactions energy: -112.748
where: short stacking energy: -50.350
Base-Backbone interact. energy: -0.643
local terms energy: -64.038598
where:
bonds (distance) C4'-P energy: -12.052
bonds (distance) P-C4' energy: -16.428
flat angles C4'-P-C4' energy: -10.824
flat angles P-C4'-P energy: -12.777
tors. eta vs tors. theta energy: -11.958
Dist. restrs. and SS energy: 6.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -174.981991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.981991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.774604 (E_RNA)
where:
Base-Base interactions energy: -124.845
where: short stacking energy: -45.027
Base-Backbone interact. energy: -0.460
local terms energy: -52.355032
where:
bonds (distance) C4'-P energy: -10.941
bonds (distance) P-C4' energy: -11.491
flat angles C4'-P-C4' energy: -6.201
flat angles P-C4'-P energy: -14.233
tors. eta vs tors. theta energy: -9.489
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -144.961484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.961484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.047560 (E_RNA)
where:
Base-Base interactions energy: -94.672
where: short stacking energy: -29.285
Base-Backbone interact. energy: -0.157
local terms energy: -57.218593
where:
bonds (distance) C4'-P energy: -10.576
bonds (distance) P-C4' energy: -16.655
flat angles C4'-P-C4' energy: -15.048
flat angles P-C4'-P energy: -7.487
tors. eta vs tors. theta energy: -7.452
Dist. restrs. and SS energy: 7.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -117.632570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.632570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.909214 (E_RNA)
where:
Base-Base interactions energy: -71.806
where: short stacking energy: -15.850
Base-Backbone interact. energy: -0.962
local terms energy: -48.140485
where:
bonds (distance) C4'-P energy: -13.862
bonds (distance) P-C4' energy: -14.104
flat angles C4'-P-C4' energy: -16.485
flat angles P-C4'-P energy: -5.088
tors. eta vs tors. theta energy: 1.398
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: 7
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -237.902144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.902144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.969702 (E_RNA)
where:
Base-Base interactions energy: -153.209
where: short stacking energy: -64.263
Base-Backbone interact. energy: -0.378
local terms energy: -84.383228
where:
bonds (distance) C4'-P energy: -18.818
bonds (distance) P-C4' energy: -20.301
flat angles C4'-P-C4' energy: -17.214
flat angles P-C4'-P energy: -12.263
tors. eta vs tors. theta energy: -15.787
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -214.566554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.566554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.025494 (E_RNA)
where:
Base-Base interactions energy: -140.787
where: short stacking energy: -60.683
Base-Backbone interact. energy: -0.153
local terms energy: -74.520326
where:
bonds (distance) C4'-P energy: -14.392
bonds (distance) P-C4' energy: -18.591
flat angles C4'-P-C4' energy: -14.118
flat angles P-C4'-P energy: -11.748
tors. eta vs tors. theta energy: -15.671
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -199.196291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.196291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.578595 (E_RNA)
where:
Base-Base interactions energy: -125.630
where: short stacking energy: -49.801
Base-Backbone interact. energy: -0.475
local terms energy: -73.473261
where:
bonds (distance) C4'-P energy: -14.662
bonds (distance) P-C4' energy: -17.067
flat angles C4'-P-C4' energy: -18.889
flat angles P-C4'-P energy: -10.510
tors. eta vs tors. theta energy: -12.346
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -196.728907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.728907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.904316 (E_RNA)
where:
Base-Base interactions energy: -129.237
where: short stacking energy: -54.548
Base-Backbone interact. energy: -0.617
local terms energy: -68.049881
where:
bonds (distance) C4'-P energy: -14.591
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -16.365
flat angles P-C4'-P energy: -7.371
tors. eta vs tors. theta energy: -12.974
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -159.325984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.325984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.824687 (E_RNA)
where:
Base-Base interactions energy: -102.419
where: short stacking energy: -43.854
Base-Backbone interact. energy: -1.157
local terms energy: -62.248728
where:
bonds (distance) C4'-P energy: -13.233
bonds (distance) P-C4' energy: -16.593
flat angles C4'-P-C4' energy: -13.251
flat angles P-C4'-P energy: -10.868
tors. eta vs tors. theta energy: -8.303
Dist. restrs. and SS energy: 6.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -181.413508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.413508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.583231 (E_RNA)
where:
Base-Base interactions energy: -122.131
where: short stacking energy: -44.028
Base-Backbone interact. energy: -0.250
local terms energy: -61.428928
where:
bonds (distance) C4'-P energy: -15.278
bonds (distance) P-C4' energy: -12.581
flat angles C4'-P-C4' energy: -11.745
flat angles P-C4'-P energy: -11.628
tors. eta vs tors. theta energy: -10.198
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -148.370129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.370129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.956877 (E_RNA)
where:
Base-Base interactions energy: -105.283
where: short stacking energy: -32.611
Base-Backbone interact. energy: 0.234
local terms energy: -47.239139
where:
bonds (distance) C4'-P energy: -9.600
bonds (distance) P-C4' energy: -15.021
flat angles C4'-P-C4' energy: -3.817
flat angles P-C4'-P energy: -7.643
tors. eta vs tors. theta energy: -11.158
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -121.599858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.599858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.161334 (E_RNA)
where:
Base-Base interactions energy: -89.012
where: short stacking energy: -29.993
Base-Backbone interact. energy: 1.256
local terms energy: -41.706879
where:
bonds (distance) C4'-P energy: -10.663
bonds (distance) P-C4' energy: -10.385
flat angles C4'-P-C4' energy: -12.577
flat angles P-C4'-P energy: -1.076
tors. eta vs tors. theta energy: -7.006
Dist. restrs. and SS energy: 7.561 (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: 7
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -225.407763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.407763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.725309 (E_RNA)
where:
Base-Base interactions energy: -151.400
where: short stacking energy: -55.890
Base-Backbone interact. energy: -0.342
local terms energy: -73.983395
where:
bonds (distance) C4'-P energy: -18.066
bonds (distance) P-C4' energy: -12.968
flat angles C4'-P-C4' energy: -15.466
flat angles P-C4'-P energy: -13.267
tors. eta vs tors. theta energy: -14.216
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: 1
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -227.006677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.006677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.074853 (E_RNA)
where:
Base-Base interactions energy: -142.258
where: short stacking energy: -65.366
Base-Backbone interact. energy: -0.259
local terms energy: -85.558126
where:
bonds (distance) C4'-P energy: -18.172
bonds (distance) P-C4' energy: -18.231
flat angles C4'-P-C4' energy: -18.149
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -17.895
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: 3, replica: 4
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -219.996560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.996560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.098987 (E_RNA)
where:
Base-Base interactions energy: -139.174
where: short stacking energy: -57.083
Base-Backbone interact. energy: -0.557
local terms energy: -80.367856
where:
bonds (distance) C4'-P energy: -14.824
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -17.996
flat angles P-C4'-P energy: -14.345
tors. eta vs tors. theta energy: -15.964
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: 6
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -206.678540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.678540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.151055 (E_RNA)
where:
Base-Base interactions energy: -141.394
where: short stacking energy: -63.091
Base-Backbone interact. energy: -0.811
local terms energy: -64.946241
where:
bonds (distance) C4'-P energy: -14.668
bonds (distance) P-C4' energy: -12.838
flat angles C4'-P-C4' energy: -12.977
flat angles P-C4'-P energy: -9.314
tors. eta vs tors. theta energy: -15.150
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: 5, replica: 5
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -173.468269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.468269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.664382 (E_RNA)
where:
Base-Base interactions energy: -125.938
where: short stacking energy: -48.040
Base-Backbone interact. energy: -0.346
local terms energy: -49.347224
where:
bonds (distance) C4'-P energy: -9.529
bonds (distance) P-C4' energy: -12.974
flat angles C4'-P-C4' energy: -9.495
flat angles P-C4'-P energy: -6.314
tors. eta vs tors. theta energy: -11.035
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -146.355272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.355272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.281524 (E_RNA)
where:
Base-Base interactions energy: -84.881
where: short stacking energy: -33.227
Base-Backbone interact. energy: -1.664
local terms energy: -63.736116
where:
bonds (distance) C4'-P energy: -14.434
bonds (distance) P-C4' energy: -16.911
flat angles C4'-P-C4' energy: -14.688
flat angles P-C4'-P energy: -11.753
tors. eta vs tors. theta energy: -5.951
Dist. restrs. and SS energy: 3.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -133.585333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.585333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.003552 (E_RNA)
where:
Base-Base interactions energy: -90.705
where: short stacking energy: -26.937
Base-Backbone interact. energy: -0.177
local terms energy: -45.120652
where:
bonds (distance) C4'-P energy: -14.153
bonds (distance) P-C4' energy: -14.122
flat angles C4'-P-C4' energy: -9.474
flat angles P-C4'-P energy: -3.676
tors. eta vs tors. theta energy: -3.697
Dist. restrs. and SS energy: 2.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -100.884738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.884738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.556646 (E_RNA)
where:
Base-Base interactions energy: -61.368
where: short stacking energy: -18.801
Base-Backbone interact. energy: -0.604
local terms energy: -44.977409
where:
bonds (distance) C4'-P energy: -16.001
bonds (distance) P-C4' energy: -15.750
flat angles C4'-P-C4' energy: -13.565
flat angles P-C4'-P energy: -1.793
tors. eta vs tors. theta energy: 2.132
Dist. restrs. and SS energy: 4.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -224.175997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.175997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.772458 (E_RNA)
where:
Base-Base interactions energy: -146.731
where: short stacking energy: -59.862
Base-Backbone interact. energy: -0.270
local terms energy: -77.771572
where:
bonds (distance) C4'-P energy: -17.526
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -12.456
flat angles P-C4'-P energy: -13.722
tors. eta vs tors. theta energy: -14.755
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -230.175982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.175982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.370911 (E_RNA)
where:
Base-Base interactions energy: -150.878
where: short stacking energy: -63.293
Base-Backbone interact. energy: -0.270
local terms energy: -79.222492
where:
bonds (distance) C4'-P energy: -18.657
bonds (distance) P-C4' energy: -14.008
flat angles C4'-P-C4' energy: -16.283
flat angles P-C4'-P energy: -9.911
tors. eta vs tors. theta energy: -20.363
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: 4
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -217.940739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.940739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.258060 (E_RNA)
where:
Base-Base interactions energy: -143.605
where: short stacking energy: -64.810
Base-Backbone interact. energy: -0.566
local terms energy: -74.087051
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -16.106
flat angles C4'-P-C4' energy: -16.618
flat angles P-C4'-P energy: -11.466
tors. eta vs tors. theta energy: -15.872
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -211.073023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.073023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.384624 (E_RNA)
where:
Base-Base interactions energy: -143.662
where: short stacking energy: -60.791
Base-Backbone interact. energy: -0.520
local terms energy: -67.202857
where:
bonds (distance) C4'-P energy: -14.985
bonds (distance) P-C4' energy: -13.021
flat angles C4'-P-C4' energy: -16.063
flat angles P-C4'-P energy: -8.818
tors. eta vs tors. theta energy: -14.317
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: 5
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -192.342618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.342618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.537053 (E_RNA)
where:
Base-Base interactions energy: -138.725
where: short stacking energy: -53.326
Base-Backbone interact. energy: -0.369
local terms energy: -55.638292
where:
bonds (distance) C4'-P energy: -12.767
bonds (distance) P-C4' energy: -16.106
flat angles C4'-P-C4' energy: -7.273
flat angles P-C4'-P energy: -6.120
tors. eta vs tors. theta energy: -13.372
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -141.230844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.230844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.621935 (E_RNA)
where:
Base-Base interactions energy: -86.592
where: short stacking energy: -29.422
Base-Backbone interact. energy: 1.292
local terms energy: -59.322496
where:
bonds (distance) C4'-P energy: -17.778
bonds (distance) P-C4' energy: -14.326
flat angles C4'-P-C4' energy: -13.489
flat angles P-C4'-P energy: -6.512
tors. eta vs tors. theta energy: -7.218
Dist. restrs. and SS energy: 3.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -117.957266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.957266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.017164 (E_RNA)
where:
Base-Base interactions energy: -69.411
where: short stacking energy: -23.533
Base-Backbone interact. energy: 0.510
local terms energy: -54.116502
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -15.229
flat angles C4'-P-C4' energy: -12.660
flat angles P-C4'-P energy: -2.616
tors. eta vs tors. theta energy: -6.247
Dist. restrs. and SS energy: 5.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -82.904313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.904313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.571967 (E_RNA)
where:
Base-Base interactions energy: -48.319
where: short stacking energy: -17.863
Base-Backbone interact. energy: 1.492
local terms energy: -42.003594
where:
bonds (distance) C4'-P energy: -15.545
bonds (distance) P-C4' energy: -10.313
flat angles C4'-P-C4' energy: -13.435
flat angles P-C4'-P energy: -6.377
tors. eta vs tors. theta energy: 3.666
Dist. restrs. and SS energy: 5.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -233.302013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.302013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.358873 (E_RNA)
where:
Base-Base interactions energy: -160.767
where: short stacking energy: -61.089
Base-Backbone interact. energy: 4.020
local terms energy: -78.466499
where:
bonds (distance) C4'-P energy: -16.449
bonds (distance) P-C4' energy: -11.940
flat angles C4'-P-C4' energy: -18.147
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -18.090
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -230.331018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.331018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.822971 (E_RNA)
where:
Base-Base interactions energy: -149.912
where: short stacking energy: -70.711
Base-Backbone interact. energy: 1.992
local terms energy: -83.198510
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -16.109
flat angles P-C4'-P energy: -12.544
tors. eta vs tors. theta energy: -20.105
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -211.205938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.205938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.178472 (E_RNA)
where:
Base-Base interactions energy: -140.631
where: short stacking energy: -61.169
Base-Backbone interact. energy: -1.065
local terms energy: -72.483100
where:
bonds (distance) C4'-P energy: -15.324
bonds (distance) P-C4' energy: -12.356
flat angles C4'-P-C4' energy: -17.608
flat angles P-C4'-P energy: -9.500
tors. eta vs tors. theta energy: -17.695
Dist. restrs. and SS energy: 2.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -216.273201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.273201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.425293 (E_RNA)
where:
Base-Base interactions energy: -137.918
where: short stacking energy: -52.092
Base-Backbone interact. energy: -0.934
local terms energy: -77.573685
where:
bonds (distance) C4'-P energy: -17.298
bonds (distance) P-C4' energy: -16.703
flat angles C4'-P-C4' energy: -13.552
flat angles P-C4'-P energy: -14.056
tors. eta vs tors. theta energy: -15.965
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: 5, replica: 5
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -190.198341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.198341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.389631 (E_RNA)
where:
Base-Base interactions energy: -122.942
where: short stacking energy: -42.073
Base-Backbone interact. energy: -0.430
local terms energy: -67.018082
where:
bonds (distance) C4'-P energy: -15.925
bonds (distance) P-C4' energy: -17.924
flat angles C4'-P-C4' energy: -19.067
flat angles P-C4'-P energy: -0.224
tors. eta vs tors. theta energy: -13.879
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -125.762957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.762957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.271049 (E_RNA)
where:
Base-Base interactions energy: -88.781
where: short stacking energy: -36.141
Base-Backbone interact. energy: -0.353
local terms energy: -48.137542
where:
bonds (distance) C4'-P energy: -5.046
bonds (distance) P-C4' energy: -14.929
flat angles C4'-P-C4' energy: -15.444
flat angles P-C4'-P energy: -4.759
tors. eta vs tors. theta energy: -7.959
Dist. restrs. and SS energy: 11.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -105.337740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.337740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.649732 (E_RNA)
where:
Base-Base interactions energy: -60.210
where: short stacking energy: -32.697
Base-Backbone interact. energy: -0.414
local terms energy: -55.453453
where:
bonds (distance) C4'-P energy: -14.211
bonds (distance) P-C4' energy: -17.094
flat angles C4'-P-C4' energy: -10.562
flat angles P-C4'-P energy: -8.748
tors. eta vs tors. theta energy: -4.839
Dist. restrs. and SS energy: 10.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -90.091306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.091306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.368432 (E_RNA)
where:
Base-Base interactions energy: -56.452
where: short stacking energy: -12.979
Base-Backbone interact. energy: -0.416
local terms energy: -45.499649
where:
bonds (distance) C4'-P energy: -16.579
bonds (distance) P-C4' energy: -15.985
flat angles C4'-P-C4' energy: -2.887
flat angles P-C4'-P energy: -7.263
tors. eta vs tors. theta energy: -2.786
Dist. restrs. and SS energy: 11.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -228.356487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.356487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.366398 (E_RNA)
where:
Base-Base interactions energy: -153.672
where: short stacking energy: -67.129
Base-Backbone interact. energy: 0.610
local terms energy: -75.304667
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -16.645
flat angles C4'-P-C4' energy: -15.070
flat angles P-C4'-P energy: -12.010
tors. eta vs tors. theta energy: -14.103
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: 1
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -231.655158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.655158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.024366 (E_RNA)
where:
Base-Base interactions energy: -146.526
where: short stacking energy: -62.418
Base-Backbone interact. energy: -0.319
local terms energy: -85.662338
where:
bonds (distance) C4'-P energy: -18.106
bonds (distance) P-C4' energy: -17.350
flat angles C4'-P-C4' energy: -17.804
flat angles P-C4'-P energy: -12.570
tors. eta vs tors. theta energy: -19.833
Dist. restrs. and SS energy: 0.369 (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: 6
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -194.217737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.217737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.468913 (E_RNA)
where:
Base-Base interactions energy: -131.993
where: short stacking energy: -53.660
Base-Backbone interact. energy: -0.691
local terms energy: -66.784628
where:
bonds (distance) C4'-P energy: -13.125
bonds (distance) P-C4' energy: -15.612
flat angles C4'-P-C4' energy: -17.115
flat angles P-C4'-P energy: -9.572
tors. eta vs tors. theta energy: -11.362
Dist. restrs. and SS energy: 5.251 (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: 4
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -214.290208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.290208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.686545 (E_RNA)
where:
Base-Base interactions energy: -145.719
where: short stacking energy: -53.453
Base-Backbone interact. energy: -0.773
local terms energy: -68.193598
where:
bonds (distance) C4'-P energy: -13.338
bonds (distance) P-C4' energy: -17.998
flat angles C4'-P-C4' energy: -8.819
flat angles P-C4'-P energy: -13.340
tors. eta vs tors. theta energy: -14.699
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -203.713434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.713434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.013939 (E_RNA)
where:
Base-Base interactions energy: -129.844
where: short stacking energy: -46.814
Base-Backbone interact. energy: -0.426
local terms energy: -73.743352
where:
bonds (distance) C4'-P energy: -14.940
bonds (distance) P-C4' energy: -15.882
flat angles C4'-P-C4' energy: -16.929
flat angles P-C4'-P energy: -11.119
tors. eta vs tors. theta energy: -14.873
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -145.845337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.845337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.186670 (E_RNA)
where:
Base-Base interactions energy: -93.795
where: short stacking energy: -37.268
Base-Backbone interact. energy: -1.001
local terms energy: -59.389962
where:
bonds (distance) C4'-P energy: -18.446
bonds (distance) P-C4' energy: -15.610
flat angles C4'-P-C4' energy: -11.480
flat angles P-C4'-P energy: -2.077
tors. eta vs tors. theta energy: -11.776
Dist. restrs. and SS energy: 8.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -99.809902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.809902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.632564 (E_RNA)
where:
Base-Base interactions energy: -61.492
where: short stacking energy: -14.001
Base-Backbone interact. energy: -0.318
local terms energy: -48.115091
where:
bonds (distance) C4'-P energy: -12.638
bonds (distance) P-C4' energy: -16.198
flat angles C4'-P-C4' energy: -8.153
flat angles P-C4'-P energy: -10.099
tors. eta vs tors. theta energy: -1.027
Dist. restrs. and SS energy: 9.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -128.106244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.106244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.815404 (E_RNA)
where:
Base-Base interactions energy: -83.488
where: short stacking energy: -28.874
Base-Backbone interact. energy: -0.465
local terms energy: -53.260153
where:
bonds (distance) C4'-P energy: -11.698
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -9.942
flat angles P-C4'-P energy: -8.314
tors. eta vs tors. theta energy: -3.736
Dist. restrs. and SS energy: 5.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.398 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -232.454783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.454783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.647553 (E_RNA)
where:
Base-Base interactions energy: -142.685
where: short stacking energy: -60.805
Base-Backbone interact. energy: -0.234
local terms energy: -89.728898
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -19.617
flat angles C4'-P-C4' energy: -19.213
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: -22.123
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: 7
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -221.187040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.187040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.411331 (E_RNA)
where:
Base-Base interactions energy: -146.481
where: short stacking energy: -58.477
Base-Backbone interact. energy: -0.085
local terms energy: -75.470271
where:
bonds (distance) C4'-P energy: -15.888
bonds (distance) P-C4' energy: -15.285
flat angles C4'-P-C4' energy: -17.882
flat angles P-C4'-P energy: -13.559
tors. eta vs tors. theta energy: -12.857
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -211.913727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.913727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.139674 (E_RNA)
where:
Base-Base interactions energy: -136.171
where: short stacking energy: -58.857
Base-Backbone interact. energy: -0.239
local terms energy: -75.729848
where:
bonds (distance) C4'-P energy: -18.997
bonds (distance) P-C4' energy: -14.078
flat angles C4'-P-C4' energy: -15.977
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -12.855
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -191.852835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.852835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.553551 (E_RNA)
where:
Base-Base interactions energy: -124.893
where: short stacking energy: -47.661
Base-Backbone interact. energy: -0.508
local terms energy: -69.152414
where:
bonds (distance) C4'-P energy: -15.307
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -12.213
flat angles P-C4'-P energy: -9.643
tors. eta vs tors. theta energy: -13.086
Dist. restrs. and SS energy: 2.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -188.473401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.473401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.678637 (E_RNA)
where:
Base-Base interactions energy: -117.568
where: short stacking energy: -40.430
Base-Backbone interact. energy: -0.562
local terms energy: -70.548132
where:
bonds (distance) C4'-P energy: -18.516
bonds (distance) P-C4' energy: -14.902
flat angles C4'-P-C4' energy: -14.909
flat angles P-C4'-P energy: -10.429
tors. eta vs tors. theta energy: -11.792
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: 348
Temperature: 1.221429
Total energy: -143.941236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.941236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.901728 (E_RNA)
where:
Base-Base interactions energy: -88.555
where: short stacking energy: -30.631
Base-Backbone interact. energy: -0.072
local terms energy: -60.274851
where:
bonds (distance) C4'-P energy: -13.197
bonds (distance) P-C4' energy: -18.471
flat angles C4'-P-C4' energy: -13.179
flat angles P-C4'-P energy: -9.007
tors. eta vs tors. theta energy: -6.421
Dist. restrs. and SS energy: 4.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -118.234746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.234746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.873668 (E_RNA)
where:
Base-Base interactions energy: -79.008
where: short stacking energy: -25.629
Base-Backbone interact. energy: -0.472
local terms energy: -48.224937
where:
bonds (distance) C4'-P energy: -13.995
bonds (distance) P-C4' energy: -12.526
flat angles C4'-P-C4' energy: -6.419
flat angles P-C4'-P energy: -6.206
tors. eta vs tors. theta energy: -9.080
Dist. restrs. and SS energy: 6.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.831 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -115.582452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.582452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.925414 (E_RNA)
where:
Base-Base interactions energy: -61.400
where: short stacking energy: -26.072
Base-Backbone interact. energy: -0.008
local terms energy: -65.097663
where:
bonds (distance) C4'-P energy: -18.347
bonds (distance) P-C4' energy: -12.810
flat angles C4'-P-C4' energy: -13.369
flat angles P-C4'-P energy: -12.280
tors. eta vs tors. theta energy: -8.292
Dist. restrs. and SS energy: 10.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -236.824340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.824340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.981059 (E_RNA)
where:
Base-Base interactions energy: -151.913
where: short stacking energy: -66.136
Base-Backbone interact. energy: -0.238
local terms energy: -85.109286
where:
bonds (distance) C4'-P energy: -15.911
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -18.749
flat angles P-C4'-P energy: -13.938
tors. eta vs tors. theta energy: -17.686
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -226.321317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.321317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.396884 (E_RNA)
where:
Base-Base interactions energy: -153.306
where: short stacking energy: -67.401
Base-Backbone interact. energy: 2.316
local terms energy: -76.316559
where:
bonds (distance) C4'-P energy: -18.207
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -15.053
flat angles P-C4'-P energy: -8.033
tors. eta vs tors. theta energy: -17.366
Dist. restrs. and SS energy: 0.076 (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: 4
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -211.121839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.121839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.800431 (E_RNA)
where:
Base-Base interactions energy: -133.022
where: short stacking energy: -56.396
Base-Backbone interact. energy: -0.579
local terms energy: -78.199262
where:
bonds (distance) C4'-P energy: -19.734
bonds (distance) P-C4' energy: -15.262
flat angles C4'-P-C4' energy: -18.811
flat angles P-C4'-P energy: -11.223
tors. eta vs tors. theta energy: -13.170
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: 5
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -200.916378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.916378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.727461 (E_RNA)
where:
Base-Base interactions energy: -132.536
where: short stacking energy: -46.862
Base-Backbone interact. energy: 0.285
local terms energy: -69.476274
where:
bonds (distance) C4'-P energy: -15.246
bonds (distance) P-C4' energy: -12.818
flat angles C4'-P-C4' energy: -16.184
flat angles P-C4'-P energy: -13.082
tors. eta vs tors. theta energy: -12.145
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -186.524211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.524211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.795098 (E_RNA)
where:
Base-Base interactions energy: -128.627
where: short stacking energy: -57.154
Base-Backbone interact. energy: 0.051
local terms energy: -59.218350
where:
bonds (distance) C4'-P energy: -14.057
bonds (distance) P-C4' energy: -12.928
flat angles C4'-P-C4' energy: -16.396
flat angles P-C4'-P energy: -3.662
tors. eta vs tors. theta energy: -12.175
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -161.223865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.223865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.509686 (E_RNA)
where:
Base-Base interactions energy: -103.905
where: short stacking energy: -44.419
Base-Backbone interact. energy: -0.321
local terms energy: -61.283162
where:
bonds (distance) C4'-P energy: -17.104
bonds (distance) P-C4' energy: -10.596
flat angles C4'-P-C4' energy: -14.989
flat angles P-C4'-P energy: -4.127
tors. eta vs tors. theta energy: -14.467
Dist. restrs. and SS energy: 4.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -107.198854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.198854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.970871 (E_RNA)
where:
Base-Base interactions energy: -58.535
where: short stacking energy: -19.410
Base-Backbone interact. energy: -0.351
local terms energy: -53.084998
where:
bonds (distance) C4'-P energy: -15.171
bonds (distance) P-C4' energy: -16.525
flat angles C4'-P-C4' energy: -7.166
flat angles P-C4'-P energy: -11.761
tors. eta vs tors. theta energy: -2.462
Dist. restrs. and SS energy: 4.772 (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: 3
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -117.172312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.172312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.792103 (E_RNA)
where:
Base-Base interactions energy: -68.881
where: short stacking energy: -27.330
Base-Backbone interact. energy: -1.064
local terms energy: -58.064330
where:
bonds (distance) C4'-P energy: -11.718
bonds (distance) P-C4' energy: -15.341
flat angles C4'-P-C4' energy: -14.358
flat angles P-C4'-P energy: -10.616
tors. eta vs tors. theta energy: -6.031
Dist. restrs. and SS energy: 10.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -239.122993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.122993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.632365 (E_RNA)
where:
Base-Base interactions energy: -158.751
where: short stacking energy: -74.097
Base-Backbone interact. energy: 2.893
local terms energy: -83.774674
where:
bonds (distance) C4'-P energy: -14.546
bonds (distance) P-C4' energy: -20.799
flat angles C4'-P-C4' energy: -17.073
flat angles P-C4'-P energy: -11.808
tors. eta vs tors. theta energy: -19.548
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -230.563558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.563558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.601575 (E_RNA)
where:
Base-Base interactions energy: -152.127
where: short stacking energy: -66.740
Base-Backbone interact. energy: -0.244
local terms energy: -78.230775
where:
bonds (distance) C4'-P energy: -18.037
bonds (distance) P-C4' energy: -12.777
flat angles C4'-P-C4' energy: -18.223
flat angles P-C4'-P energy: -13.808
tors. eta vs tors. theta energy: -15.385
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: 3, replica: 5
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -203.965889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.965889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.427103 (E_RNA)
where:
Base-Base interactions energy: -136.971
where: short stacking energy: -53.039
Base-Backbone interact. energy: -0.470
local terms energy: -66.985648
where:
bonds (distance) C4'-P energy: -11.115
bonds (distance) P-C4' energy: -14.166
flat angles C4'-P-C4' energy: -13.152
flat angles P-C4'-P energy: -14.100
tors. eta vs tors. theta energy: -14.453
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: 4, replica: 4
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -203.722092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.722092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.996054 (E_RNA)
where:
Base-Base interactions energy: -125.680
where: short stacking energy: -49.658
Base-Backbone interact. energy: -0.607
local terms energy: -77.709464
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -16.178
flat angles C4'-P-C4' energy: -16.384
flat angles P-C4'-P energy: -13.383
tors. eta vs tors. theta energy: -11.837
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: 6
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -193.949281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.949281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.091992 (E_RNA)
where:
Base-Base interactions energy: -134.926
where: short stacking energy: -54.527
Base-Backbone interact. energy: -0.303
local terms energy: -58.862601
where:
bonds (distance) C4'-P energy: -14.161
bonds (distance) P-C4' energy: -13.404
flat angles C4'-P-C4' energy: -16.171
flat angles P-C4'-P energy: -0.962
tors. eta vs tors. theta energy: -14.165
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: 6, replica: 2
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -159.536225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.536225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.813244 (E_RNA)
where:
Base-Base interactions energy: -109.863
where: short stacking energy: -49.734
Base-Backbone interact. energy: -0.302
local terms energy: -53.648286
where:
bonds (distance) C4'-P energy: -11.665
bonds (distance) P-C4' energy: -10.816
flat angles C4'-P-C4' energy: -13.460
flat angles P-C4'-P energy: -9.056
tors. eta vs tors. theta energy: -8.652
Dist. restrs. and SS energy: 4.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -138.015869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.015869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.186304 (E_RNA)
where:
Base-Base interactions energy: -88.312
where: short stacking energy: -37.994
Base-Backbone interact. energy: -0.196
local terms energy: -59.488094
where:
bonds (distance) C4'-P energy: -18.329
bonds (distance) P-C4' energy: -12.338
flat angles C4'-P-C4' energy: -9.661
flat angles P-C4'-P energy: -10.318
tors. eta vs tors. theta energy: -8.842
Dist. restrs. and SS energy: 8.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -108.353444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.353444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.482937 (E_RNA)
where:
Base-Base interactions energy: -58.802
where: short stacking energy: -26.107
Base-Backbone interact. energy: -0.587
local terms energy: -55.744835
where:
bonds (distance) C4'-P energy: -14.272
bonds (distance) P-C4' energy: -17.074
flat angles C4'-P-C4' energy: -10.553
flat angles P-C4'-P energy: -8.427
tors. eta vs tors. theta energy: -5.419
Dist. restrs. and SS energy: 6.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -235.637304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.637304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.090003 (E_RNA)
where:
Base-Base interactions energy: -152.305
where: short stacking energy: -72.377
Base-Backbone interact. energy: 2.501
local terms energy: -86.286459
where:
bonds (distance) C4'-P energy: -16.205
bonds (distance) P-C4' energy: -18.075
flat angles C4'-P-C4' energy: -18.712
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -18.488
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: 5
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -209.794525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.794525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.060412 (E_RNA)
where:
Base-Base interactions energy: -143.914
where: short stacking energy: -52.377
Base-Backbone interact. energy: -0.888
local terms energy: -65.955299
where:
bonds (distance) C4'-P energy: -12.409
bonds (distance) P-C4' energy: -9.398
flat angles C4'-P-C4' energy: -14.661
flat angles P-C4'-P energy: -14.987
tors. eta vs tors. theta energy: -14.501
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -212.832895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.832895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.411790 (E_RNA)
where:
Base-Base interactions energy: -142.760
where: short stacking energy: -59.925
Base-Backbone interact. energy: -0.336
local terms energy: -70.617395
where:
bonds (distance) C4'-P energy: -15.622
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -12.582
flat angles P-C4'-P energy: -7.492
tors. eta vs tors. theta energy: -13.654
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -208.988329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.988329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.207631 (E_RNA)
where:
Base-Base interactions energy: -126.991
where: short stacking energy: -52.312
Base-Backbone interact. energy: -0.206
local terms energy: -82.109997
where:
bonds (distance) C4'-P energy: -18.163
bonds (distance) P-C4' energy: -18.722
flat angles C4'-P-C4' energy: -16.389
flat angles P-C4'-P energy: -11.438
tors. eta vs tors. theta energy: -17.397
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -195.107844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.107844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.393033 (E_RNA)
where:
Base-Base interactions energy: -138.126
where: short stacking energy: -51.269
Base-Backbone interact. energy: 0.251
local terms energy: -57.518031
where:
bonds (distance) C4'-P energy: -11.109
bonds (distance) P-C4' energy: -8.479
flat angles C4'-P-C4' energy: -15.551
flat angles P-C4'-P energy: -9.736
tors. eta vs tors. theta energy: -12.642
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -143.059792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.059792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.858480 (E_RNA)
where:
Base-Base interactions energy: -93.899
where: short stacking energy: -27.873
Base-Backbone interact. energy: -0.064
local terms energy: -52.907492
where:
bonds (distance) C4'-P energy: -10.147
bonds (distance) P-C4' energy: -14.935
flat angles C4'-P-C4' energy: -12.868
flat angles P-C4'-P energy: -5.890
tors. eta vs tors. theta energy: -9.068
Dist. restrs. and SS energy: 2.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -135.102568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.102568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.711587 (E_RNA)
where:
Base-Base interactions energy: -103.947
where: short stacking energy: -38.318
Base-Backbone interact. energy: 0.494
local terms energy: -39.258516
where:
bonds (distance) C4'-P energy: -10.961
bonds (distance) P-C4' energy: -10.656
flat angles C4'-P-C4' energy: -10.045
flat angles P-C4'-P energy: -0.792
tors. eta vs tors. theta energy: -6.804
Dist. restrs. and SS energy: 7.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -81.892177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.892177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.149684 (E_RNA)
where:
Base-Base interactions energy: -42.344
where: short stacking energy: -18.201
Base-Backbone interact. energy: -0.452
local terms energy: -50.331493
where:
bonds (distance) C4'-P energy: -12.777
bonds (distance) P-C4' energy: -14.018
flat angles C4'-P-C4' energy: -13.682
flat angles P-C4'-P energy: -8.510
tors. eta vs tors. theta energy: -1.344
Dist. restrs. and SS energy: 9.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -233.822363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.822363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.048487 (E_RNA)
where:
Base-Base interactions energy: -153.287
where: short stacking energy: -69.114
Base-Backbone interact. energy: -0.236
local terms energy: -80.740636
where:
bonds (distance) C4'-P energy: -12.844
bonds (distance) P-C4' energy: -16.596
flat angles C4'-P-C4' energy: -16.165
flat angles P-C4'-P energy: -13.298
tors. eta vs tors. theta energy: -21.838
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -211.983688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.983688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.203408 (E_RNA)
where:
Base-Base interactions energy: -134.519
where: short stacking energy: -43.815
Base-Backbone interact. energy: -0.514
local terms energy: -77.412374
where:
bonds (distance) C4'-P energy: -17.200
bonds (distance) P-C4' energy: -20.343
flat angles C4'-P-C4' energy: -18.179
flat angles P-C4'-P energy: -10.249
tors. eta vs tors. theta energy: -11.441
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -217.208605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.208605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.485268 (E_RNA)
where:
Base-Base interactions energy: -140.150
where: short stacking energy: -63.045
Base-Backbone interact. energy: -0.598
local terms energy: -77.016546
where:
bonds (distance) C4'-P energy: -13.155
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -17.411
flat angles P-C4'-P energy: -11.277
tors. eta vs tors. theta energy: -15.418
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -201.681048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.681048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.230676 (E_RNA)
where:
Base-Base interactions energy: -139.207
where: short stacking energy: -54.157
Base-Backbone interact. energy: -0.167
local terms energy: -64.868128
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -15.581
flat angles C4'-P-C4' energy: -10.960
flat angles P-C4'-P energy: -7.934
tors. eta vs tors. theta energy: -15.061
Dist. restrs. and SS energy: 0.550 (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: 3
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -172.480053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.480053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.763659 (E_RNA)
where:
Base-Base interactions energy: -118.875
where: short stacking energy: -40.463
Base-Backbone interact. energy: -0.261
local terms energy: -57.769073
where:
bonds (distance) C4'-P energy: -11.988
bonds (distance) P-C4' energy: -14.614
flat angles C4'-P-C4' energy: -13.323
flat angles P-C4'-P energy: -9.061
tors. eta vs tors. theta energy: -8.784
Dist. restrs. and SS energy: 3.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -176.989207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.989207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.009558 (E_RNA)
where:
Base-Base interactions energy: -114.046
where: short stacking energy: -41.936
Base-Backbone interact. energy: -0.455
local terms energy: -65.508557
where:
bonds (distance) C4'-P energy: -14.305
bonds (distance) P-C4' energy: -11.164
flat angles C4'-P-C4' energy: -17.306
flat angles P-C4'-P energy: -10.845
tors. eta vs tors. theta energy: -11.890
Dist. restrs. and SS energy: 3.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -127.614803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.614803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.154105 (E_RNA)
where:
Base-Base interactions energy: -73.509
where: short stacking energy: -29.399
Base-Backbone interact. energy: -0.541
local terms energy: -58.104678
where:
bonds (distance) C4'-P energy: -14.268
bonds (distance) P-C4' energy: -16.043
flat angles C4'-P-C4' energy: -10.739
flat angles P-C4'-P energy: -12.224
tors. eta vs tors. theta energy: -4.831
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: 8, replica: 8
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -107.491257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.491257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.347649 (E_RNA)
where:
Base-Base interactions energy: -63.533
where: short stacking energy: -29.628
Base-Backbone interact. energy: -0.040
local terms energy: -60.550710
where:
bonds (distance) C4'-P energy: -12.531
bonds (distance) P-C4' energy: -13.814
flat angles C4'-P-C4' energy: -15.769
flat angles P-C4'-P energy: -11.818
tors. eta vs tors. theta energy: -6.620
Dist. restrs. and SS energy: 14.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -232.498915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.498915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.917155 (E_RNA)
where:
Base-Base interactions energy: -152.116
where: short stacking energy: -66.408
Base-Backbone interact. energy: -0.268
local terms energy: -81.136343
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -14.626
flat angles C4'-P-C4' energy: -16.459
flat angles P-C4'-P energy: -11.097
tors. eta vs tors. theta energy: -23.622
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -204.044431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.044431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.488219 (E_RNA)
where:
Base-Base interactions energy: -132.490
where: short stacking energy: -43.025
Base-Backbone interact. energy: -1.409
local terms energy: -70.589411
where:
bonds (distance) C4'-P energy: -18.091
bonds (distance) P-C4' energy: -16.312
flat angles C4'-P-C4' energy: -16.682
flat angles P-C4'-P energy: -9.257
tors. eta vs tors. theta energy: -10.248
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: 5
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -200.254890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.254890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.651141 (E_RNA)
where:
Base-Base interactions energy: -139.639
where: short stacking energy: -51.016
Base-Backbone interact. energy: 0.086
local terms energy: -63.273152
where:
bonds (distance) C4'-P energy: -14.025
bonds (distance) P-C4' energy: -16.768
flat angles C4'-P-C4' energy: -7.432
flat angles P-C4'-P energy: -11.364
tors. eta vs tors. theta energy: -13.684
Dist. restrs. and SS energy: 0.396 (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: 3
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -176.493586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.493586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.614722 (E_RNA)
where:
Base-Base interactions energy: -111.442
where: short stacking energy: -38.300
Base-Backbone interact. energy: -0.278
local terms energy: -69.178996
where:
bonds (distance) C4'-P energy: -14.595
bonds (distance) P-C4' energy: -19.505
flat angles C4'-P-C4' energy: -15.070
flat angles P-C4'-P energy: -10.207
tors. eta vs tors. theta energy: -9.802
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -201.042939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.042939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.576450 (E_RNA)
where:
Base-Base interactions energy: -132.276
where: short stacking energy: -53.617
Base-Backbone interact. energy: 3.817
local terms energy: -73.215049
where:
bonds (distance) C4'-P energy: -17.548
bonds (distance) P-C4' energy: -12.648
flat angles C4'-P-C4' energy: -14.975
flat angles P-C4'-P energy: -10.990
tors. eta vs tors. theta energy: -17.053
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -208.114923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.114923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.310736 (E_RNA)
where:
Base-Base interactions energy: -136.573
where: short stacking energy: -56.175
Base-Backbone interact. energy: -1.054
local terms energy: -70.805638
where:
bonds (distance) C4'-P energy: -12.801
bonds (distance) P-C4' energy: -14.520
flat angles C4'-P-C4' energy: -16.853
flat angles P-C4'-P energy: -10.496
tors. eta vs tors. theta energy: -16.137
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -135.567944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.567944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.317368 (E_RNA)
where:
Base-Base interactions energy: -79.161
where: short stacking energy: -29.904
Base-Backbone interact. energy: -1.137
local terms energy: -62.018995
where:
bonds (distance) C4'-P energy: -11.852
bonds (distance) P-C4' energy: -16.760
flat angles C4'-P-C4' energy: -11.171
flat angles P-C4'-P energy: -12.243
tors. eta vs tors. theta energy: -9.994
Dist. restrs. and SS energy: 6.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -104.812594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.812594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.975490 (E_RNA)
where:
Base-Base interactions energy: -58.870
where: short stacking energy: -12.581
Base-Backbone interact. energy: -0.207
local terms energy: -55.898206
where:
bonds (distance) C4'-P energy: -16.493
bonds (distance) P-C4' energy: -14.505
flat angles C4'-P-C4' energy: -12.861
flat angles P-C4'-P energy: -11.601
tors. eta vs tors. theta energy: -0.438
Dist. restrs. and SS energy: 10.163 (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: 1
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -236.999393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.999393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.272816 (E_RNA)
where:
Base-Base interactions energy: -153.043
where: short stacking energy: -67.241
Base-Backbone interact. energy: -0.230
local terms energy: -84.979623
where:
bonds (distance) C4'-P energy: -16.592
bonds (distance) P-C4' energy: -20.476
flat angles C4'-P-C4' energy: -16.066
flat angles P-C4'-P energy: -10.367
tors. eta vs tors. theta energy: -21.478
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -209.796756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.796756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.490610 (E_RNA)
where:
Base-Base interactions energy: -139.988
where: short stacking energy: -55.604
Base-Backbone interact. energy: -0.542
local terms energy: -69.960393
where:
bonds (distance) C4'-P energy: -17.213
bonds (distance) P-C4' energy: -16.441
flat angles C4'-P-C4' energy: -12.354
flat angles P-C4'-P energy: -11.560
tors. eta vs tors. theta energy: -12.393
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -168.672671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.672671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.280762 (E_RNA)
where:
Base-Base interactions energy: -116.507
where: short stacking energy: -51.231
Base-Backbone interact. energy: -0.044
local terms energy: -59.053013
where:
bonds (distance) C4'-P energy: -4.129
bonds (distance) P-C4' energy: -16.826
flat angles C4'-P-C4' energy: -16.185
flat angles P-C4'-P energy: -10.410
tors. eta vs tors. theta energy: -11.503
Dist. restrs. and SS energy: 6.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -190.044235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.044235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.628728 (E_RNA)
where:
Base-Base interactions energy: -128.286
where: short stacking energy: -47.499
Base-Backbone interact. energy: -0.147
local terms energy: -65.846115
where:
bonds (distance) C4'-P energy: -15.256
bonds (distance) P-C4' energy: -9.237
flat angles C4'-P-C4' energy: -16.411
flat angles P-C4'-P energy: -11.329
tors. eta vs tors. theta energy: -13.613
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.651 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -209.721752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.721752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.998409 (E_RNA)
where:
Base-Base interactions energy: -144.164
where: short stacking energy: -61.282
Base-Backbone interact. energy: -0.030
local terms energy: -66.094705
where:
bonds (distance) C4'-P energy: -8.498
bonds (distance) P-C4' energy: -14.648
flat angles C4'-P-C4' energy: -15.061
flat angles P-C4'-P energy: -9.203
tors. eta vs tors. theta energy: -18.685
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -191.675125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.675125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.324154 (E_RNA)
where:
Base-Base interactions energy: -135.436
where: short stacking energy: -58.942
Base-Backbone interact. energy: -0.260
local terms energy: -56.830409
where:
bonds (distance) C4'-P energy: -6.295
bonds (distance) P-C4' energy: -12.049
flat angles C4'-P-C4' energy: -17.038
flat angles P-C4'-P energy: -7.010
tors. eta vs tors. theta energy: -14.438
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -119.529461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.529461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.509562 (E_RNA)
where:
Base-Base interactions energy: -72.024
where: short stacking energy: -25.707
Base-Backbone interact. energy: -0.528
local terms energy: -55.957848
where:
bonds (distance) C4'-P energy: -10.150
bonds (distance) P-C4' energy: -17.274
flat angles C4'-P-C4' energy: -14.284
flat angles P-C4'-P energy: -8.256
tors. eta vs tors. theta energy: -5.994
Dist. restrs. and SS energy: 8.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -106.954024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.954024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.595788 (E_RNA)
where:
Base-Base interactions energy: -71.771
where: short stacking energy: -16.361
Base-Backbone interact. energy: -2.110
local terms energy: -39.930234
where:
bonds (distance) C4'-P energy: -7.327
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -5.827
flat angles P-C4'-P energy: -10.419
tors. eta vs tors. theta energy: 0.725
Dist. restrs. and SS energy: 6.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -232.363241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.363241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.749982 (E_RNA)
where:
Base-Base interactions energy: -152.830
where: short stacking energy: -67.760
Base-Backbone interact. energy: -0.309
local terms energy: -80.034130
where:
bonds (distance) C4'-P energy: -14.879
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -18.420
flat angles P-C4'-P energy: -6.099
tors. eta vs tors. theta energy: -21.267
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -221.807411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.807411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.940316 (E_RNA)
where:
Base-Base interactions energy: -145.993
where: short stacking energy: -63.273
Base-Backbone interact. energy: -0.569
local terms energy: -75.600443
where:
bonds (distance) C4'-P energy: -13.419
bonds (distance) P-C4' energy: -20.291
flat angles C4'-P-C4' energy: -17.808
flat angles P-C4'-P energy: -10.412
tors. eta vs tors. theta energy: -13.670
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -159.467255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.467255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.054576 (E_RNA)
where:
Base-Base interactions energy: -103.607
where: short stacking energy: -44.246
Base-Backbone interact. energy: -0.435
local terms energy: -62.668016
where:
bonds (distance) C4'-P energy: -19.042
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -7.706
flat angles P-C4'-P energy: -9.769
tors. eta vs tors. theta energy: -7.922
Dist. restrs. and SS energy: 6.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -195.929994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.929994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.218759 (E_RNA)
where:
Base-Base interactions energy: -129.377
where: short stacking energy: -45.333
Base-Backbone interact. energy: -1.832
local terms energy: -65.009557
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -16.256
flat angles C4'-P-C4' energy: -11.557
flat angles P-C4'-P energy: -10.026
tors. eta vs tors. theta energy: -10.907
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -188.396859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.396859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.825525 (E_RNA)
where:
Base-Base interactions energy: -114.255
where: short stacking energy: -35.803
Base-Backbone interact. energy: -0.921
local terms energy: -73.649255
where:
bonds (distance) C4'-P energy: -19.869
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -13.057
flat angles P-C4'-P energy: -10.927
tors. eta vs tors. theta energy: -12.429
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -167.391839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.391839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.122105 (E_RNA)
where:
Base-Base interactions energy: -108.493
where: short stacking energy: -36.612
Base-Backbone interact. energy: -0.095
local terms energy: -61.630270
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -16.445
flat angles C4'-P-C4' energy: -14.594
flat angles P-C4'-P energy: -8.421
tors. eta vs tors. theta energy: -6.279
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -100.109835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.109835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.378506 (E_RNA)
where:
Base-Base interactions energy: -65.182
where: short stacking energy: -26.498
Base-Backbone interact. energy: -0.537
local terms energy: -41.659492
where:
bonds (distance) C4'-P energy: -12.290
bonds (distance) P-C4' energy: -15.592
flat angles C4'-P-C4' energy: -11.857
flat angles P-C4'-P energy: -5.696
tors. eta vs tors. theta energy: 3.774
Dist. restrs. and SS energy: 7.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -101.099759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.099759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.598911 (E_RNA)
where:
Base-Base interactions energy: -69.167
where: short stacking energy: -15.780
Base-Backbone interact. energy: 1.224
local terms energy: -38.655376
where:
bonds (distance) C4'-P energy: -11.470
bonds (distance) P-C4' energy: -16.040
flat angles C4'-P-C4' energy: -6.756
flat angles P-C4'-P energy: -5.294
tors. eta vs tors. theta energy: 0.905
Dist. restrs. and SS energy: 5.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -235.494624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.494624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.589654 (E_RNA)
where:
Base-Base interactions energy: -155.738
where: short stacking energy: -66.739
Base-Backbone interact. energy: 1.791
local terms energy: -82.070876
where:
bonds (distance) C4'-P energy: -15.250
bonds (distance) P-C4' energy: -14.504
flat angles C4'-P-C4' energy: -15.698
flat angles P-C4'-P energy: -15.690
tors. eta vs tors. theta energy: -20.929
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -216.793224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.793224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.919240 (E_RNA)
where:
Base-Base interactions energy: -136.637
where: short stacking energy: -58.596
Base-Backbone interact. energy: -0.586
local terms energy: -79.706129
where:
bonds (distance) C4'-P energy: -19.045
bonds (distance) P-C4' energy: -19.281
flat angles C4'-P-C4' energy: -16.582
flat angles P-C4'-P energy: -13.901
tors. eta vs tors. theta energy: -10.898
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -210.274666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.274666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.778337 (E_RNA)
where:
Base-Base interactions energy: -129.020
where: short stacking energy: -51.249
Base-Backbone interact. energy: -0.795
local terms energy: -80.963279
where:
bonds (distance) C4'-P energy: -16.696
bonds (distance) P-C4' energy: -19.739
flat angles C4'-P-C4' energy: -19.853
flat angles P-C4'-P energy: -11.626
tors. eta vs tors. theta energy: -13.049
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: 3
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -161.979082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.979082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.956003 (E_RNA)
where:
Base-Base interactions energy: -103.781
where: short stacking energy: -45.651
Base-Backbone interact. energy: -0.649
local terms energy: -64.525644
where:
bonds (distance) C4'-P energy: -7.835
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -19.153
flat angles P-C4'-P energy: -8.687
tors. eta vs tors. theta energy: -11.184
Dist. restrs. and SS energy: 6.977 (S_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: 356
Temperature: 1.157143
Total energy: -195.280746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.280746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.456287 (E_RNA)
where:
Base-Base interactions energy: -130.739
where: short stacking energy: -50.972
Base-Backbone interact. energy: 1.416
local terms energy: -66.133370
where:
bonds (distance) C4'-P energy: -18.049
bonds (distance) P-C4' energy: -17.106
flat angles C4'-P-C4' energy: -12.981
flat angles P-C4'-P energy: -6.977
tors. eta vs tors. theta energy: -11.020
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: 7
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -197.037043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.037043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.033689 (E_RNA)
where:
Base-Base interactions energy: -126.783
where: short stacking energy: -57.452
Base-Backbone interact. energy: -0.093
local terms energy: -77.905673
where:
bonds (distance) C4'-P energy: -17.353
bonds (distance) P-C4' energy: -14.763
flat angles C4'-P-C4' energy: -19.708
flat angles P-C4'-P energy: -11.377
tors. eta vs tors. theta energy: -14.704
Dist. restrs. and SS energy: 6.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -69.072210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -69.072210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.040448 (E_RNA)
where:
Base-Base interactions energy: -43.060
where: short stacking energy: -5.469
Base-Backbone interact. energy: 0.827
local terms energy: -40.261725
where:
bonds (distance) C4'-P energy: -13.341
bonds (distance) P-C4' energy: -15.233
flat angles C4'-P-C4' energy: -7.480
flat angles P-C4'-P energy: -8.847
tors. eta vs tors. theta energy: 4.639
Dist. restrs. and SS energy: 11.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -115.056730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.056730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.500518 (E_RNA)
where:
Base-Base interactions energy: -68.160
where: short stacking energy: -25.345
Base-Backbone interact. energy: -1.230
local terms energy: -59.110930
where:
bonds (distance) C4'-P energy: -14.697
bonds (distance) P-C4' energy: -18.709
flat angles C4'-P-C4' energy: -12.322
flat angles P-C4'-P energy: -6.913
tors. eta vs tors. theta energy: -6.470
Dist. restrs. and SS energy: 13.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -241.433836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.433836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.926318 (E_RNA)
where:
Base-Base interactions energy: -154.003
where: short stacking energy: -70.839
Base-Backbone interact. energy: -0.214
local terms energy: -88.180209
where:
bonds (distance) C4'-P energy: -16.078
bonds (distance) P-C4' energy: -19.722
flat angles C4'-P-C4' energy: -18.545
flat angles P-C4'-P energy: -12.179
tors. eta vs tors. theta energy: -21.657
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -212.949785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.949785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.330271 (E_RNA)
where:
Base-Base interactions energy: -133.931
where: short stacking energy: -48.512
Base-Backbone interact. energy: -1.251
local terms energy: -78.148608
where:
bonds (distance) C4'-P energy: -16.928
bonds (distance) P-C4' energy: -14.873
flat angles C4'-P-C4' energy: -16.463
flat angles P-C4'-P energy: -15.156
tors. eta vs tors. theta energy: -14.729
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -208.658470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.658470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.952358 (E_RNA)
where:
Base-Base interactions energy: -135.710
where: short stacking energy: -48.552
Base-Backbone interact. energy: -0.681
local terms energy: -72.561135
where:
bonds (distance) C4'-P energy: -15.267
bonds (distance) P-C4' energy: -16.837
flat angles C4'-P-C4' energy: -14.119
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -11.247
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: 5
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -199.888233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.888233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.005517 (E_RNA)
where:
Base-Base interactions energy: -133.336
where: short stacking energy: -49.231
Base-Backbone interact. energy: 1.811
local terms energy: -68.480574
where:
bonds (distance) C4'-P energy: -14.877
bonds (distance) P-C4' energy: -15.324
flat angles C4'-P-C4' energy: -11.629
flat angles P-C4'-P energy: -12.298
tors. eta vs tors. theta energy: -14.352
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: 3
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -146.890135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.890135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.255230 (E_RNA)
where:
Base-Base interactions energy: -90.454
where: short stacking energy: -28.150
Base-Backbone interact. energy: -1.583
local terms energy: -59.218784
where:
bonds (distance) C4'-P energy: -12.381
bonds (distance) P-C4' energy: -18.082
flat angles C4'-P-C4' energy: -11.581
flat angles P-C4'-P energy: -9.880
tors. eta vs tors. theta energy: -7.295
Dist. restrs. and SS energy: 4.365 (S_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: 357
Temperature: 1.221429
Total energy: -173.840350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.840350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.909361 (E_RNA)
where:
Base-Base interactions energy: -111.034
where: short stacking energy: -45.162
Base-Backbone interact. energy: -0.056
local terms energy: -63.818737
where:
bonds (distance) C4'-P energy: -13.594
bonds (distance) P-C4' energy: -15.474
flat angles C4'-P-C4' energy: -15.327
flat angles P-C4'-P energy: -8.457
tors. eta vs tors. theta energy: -10.966
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: 7, replica: 8
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -96.322956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.322956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.429976 (E_RNA)
where:
Base-Base interactions energy: -57.280
where: short stacking energy: -19.071
Base-Backbone interact. energy: -1.189
local terms energy: -49.378966
where:
bonds (distance) C4'-P energy: -13.908
bonds (distance) P-C4' energy: -13.586
flat angles C4'-P-C4' energy: -16.684
flat angles P-C4'-P energy: -6.473
tors. eta vs tors. theta energy: 1.272
Dist. restrs. and SS energy: 11.107 (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: 2
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -103.705573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.705573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.387848 (E_RNA)
where:
Base-Base interactions energy: -67.050
where: short stacking energy: -30.919
Base-Backbone interact. energy: -1.095
local terms energy: -46.242429
where:
bonds (distance) C4'-P energy: -14.973
bonds (distance) P-C4' energy: -7.762
flat angles C4'-P-C4' energy: -10.335
flat angles P-C4'-P energy: -8.328
tors. eta vs tors. theta energy: -4.845
Dist. restrs. and SS energy: 10.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -245.262788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.262788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.479859 (E_RNA)
where:
Base-Base interactions energy: -157.406
where: short stacking energy: -65.872
Base-Backbone interact. energy: -0.281
local terms energy: -87.952805
where:
bonds (distance) C4'-P energy: -17.612
bonds (distance) P-C4' energy: -20.365
flat angles C4'-P-C4' energy: -17.420
flat angles P-C4'-P energy: -11.513
tors. eta vs tors. theta energy: -21.043
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -208.510238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.510238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.792795 (E_RNA)
where:
Base-Base interactions energy: -141.223
where: short stacking energy: -53.975
Base-Backbone interact. energy: -0.775
local terms energy: -66.794838
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -15.867
flat angles C4'-P-C4' energy: -12.337
flat angles P-C4'-P energy: -10.924
tors. eta vs tors. theta energy: -9.834
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -199.329870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.329870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.804406 (E_RNA)
where:
Base-Base interactions energy: -128.247
where: short stacking energy: -48.273
Base-Backbone interact. energy: -0.690
local terms energy: -70.867843
where:
bonds (distance) C4'-P energy: -14.716
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -13.493
flat angles P-C4'-P energy: -13.428
tors. eta vs tors. theta energy: -9.692
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: 5
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -200.131293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.131293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.326909 (E_RNA)
where:
Base-Base interactions energy: -137.965
where: short stacking energy: -58.895
Base-Backbone interact. energy: -0.275
local terms energy: -64.087334
where:
bonds (distance) C4'-P energy: -8.323
bonds (distance) P-C4' energy: -14.737
flat angles C4'-P-C4' energy: -14.939
flat angles P-C4'-P energy: -12.704
tors. eta vs tors. theta energy: -13.384
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -177.230980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.230980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.254405 (E_RNA)
where:
Base-Base interactions energy: -108.539
where: short stacking energy: -35.838
Base-Backbone interact. energy: 0.974
local terms energy: -70.689301
where:
bonds (distance) C4'-P energy: -15.017
bonds (distance) P-C4' energy: -15.744
flat angles C4'-P-C4' energy: -15.632
flat angles P-C4'-P energy: -12.622
tors. eta vs tors. theta energy: -11.674
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -159.928725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.928725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.972578 (E_RNA)
where:
Base-Base interactions energy: -104.490
where: short stacking energy: -41.916
Base-Backbone interact. energy: -0.241
local terms energy: -59.242260
where:
bonds (distance) C4'-P energy: -10.267
bonds (distance) P-C4' energy: -19.175
flat angles C4'-P-C4' energy: -13.851
flat angles P-C4'-P energy: -9.148
tors. eta vs tors. theta energy: -6.802
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: 7, replica: 2
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -130.165376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.165376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.107304 (E_RNA)
where:
Base-Base interactions energy: -86.454
where: short stacking energy: -38.105
Base-Backbone interact. energy: 1.859
local terms energy: -52.512767
where:
bonds (distance) C4'-P energy: -9.647
bonds (distance) P-C4' energy: -15.834
flat angles C4'-P-C4' energy: -13.952
flat angles P-C4'-P energy: -3.041
tors. eta vs tors. theta energy: -10.038
Dist. restrs. and SS energy: 6.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -97.292423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.292423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.891471 (E_RNA)
where:
Base-Base interactions energy: -66.069
where: short stacking energy: -19.307
Base-Backbone interact. energy: 1.546
local terms energy: -41.368367
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -13.440
flat angles C4'-P-C4' energy: -12.159
flat angles P-C4'-P energy: -5.836
tors. eta vs tors. theta energy: -1.136
Dist. restrs. and SS energy: 8.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -236.334994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.334994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.474317 (E_RNA)
where:
Base-Base interactions energy: -148.843
where: short stacking energy: -64.980
Base-Backbone interact. energy: -0.368
local terms energy: -87.263028
where:
bonds (distance) C4'-P energy: -17.626
bonds (distance) P-C4' energy: -17.068
flat angles C4'-P-C4' energy: -15.367
flat angles P-C4'-P energy: -15.244
tors. eta vs tors. theta energy: -21.959
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: 6
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -212.469226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.469226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.886316 (E_RNA)
where:
Base-Base interactions energy: -140.773
where: short stacking energy: -53.717
Base-Backbone interact. energy: -0.207
local terms energy: -71.906484
where:
bonds (distance) C4'-P energy: -14.920
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -16.648
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -9.789
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -212.060893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.060893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.307329 (E_RNA)
where:
Base-Base interactions energy: -139.545
where: short stacking energy: -53.447
Base-Backbone interact. energy: -0.900
local terms energy: -71.862376
where:
bonds (distance) C4'-P energy: -13.905
bonds (distance) P-C4' energy: -15.911
flat angles C4'-P-C4' energy: -16.755
flat angles P-C4'-P energy: -13.739
tors. eta vs tors. theta energy: -11.552
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: 7
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -178.329272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.329272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.655244 (E_RNA)
where:
Base-Base interactions energy: -116.136
where: short stacking energy: -39.213
Base-Backbone interact. energy: 0.359
local terms energy: -65.877892
where:
bonds (distance) C4'-P energy: -12.810
bonds (distance) P-C4' energy: -19.262
flat angles C4'-P-C4' energy: -12.907
flat angles P-C4'-P energy: -9.076
tors. eta vs tors. theta energy: -11.823
Dist. restrs. and SS energy: 3.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -191.073277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.073277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.114200 (E_RNA)
where:
Base-Base interactions energy: -138.205
where: short stacking energy: -56.829
Base-Backbone interact. energy: -0.023
local terms energy: -54.886168
where:
bonds (distance) C4'-P energy: -14.721
bonds (distance) P-C4' energy: -11.480
flat angles C4'-P-C4' energy: -12.749
flat angles P-C4'-P energy: -1.423
tors. eta vs tors. theta energy: -14.513
Dist. restrs. and SS energy: 2.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -148.451851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.451851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.981660 (E_RNA)
where:
Base-Base interactions energy: -94.194
where: short stacking energy: -37.559
Base-Backbone interact. energy: -0.369
local terms energy: -59.418993
where:
bonds (distance) C4'-P energy: -18.906
bonds (distance) P-C4' energy: -18.689
flat angles C4'-P-C4' energy: -10.340
flat angles P-C4'-P energy: -2.149
tors. eta vs tors. theta energy: -9.334
Dist. restrs. and SS energy: 5.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -138.729672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.729672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.122825 (E_RNA)
where:
Base-Base interactions energy: -78.652
where: short stacking energy: -31.002
Base-Backbone interact. energy: -0.552
local terms energy: -66.918940
where:
bonds (distance) C4'-P energy: -13.976
bonds (distance) P-C4' energy: -17.896
flat angles C4'-P-C4' energy: -17.628
flat angles P-C4'-P energy: -9.365
tors. eta vs tors. theta energy: -8.055
Dist. restrs. and SS energy: 7.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -95.518783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.518783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.494288 (E_RNA)
where:
Base-Base interactions energy: -63.045
where: short stacking energy: -16.026
Base-Backbone interact. energy: -0.884
local terms energy: -38.564589
where:
bonds (distance) C4'-P energy: -17.944
bonds (distance) P-C4' energy: -14.413
flat angles C4'-P-C4' energy: -3.904
flat angles P-C4'-P energy: -0.457
tors. eta vs tors. theta energy: -1.846
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -232.114460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.114460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.492949 (E_RNA)
where:
Base-Base interactions energy: -144.919
where: short stacking energy: -61.917
Base-Backbone interact. energy: -0.393
local terms energy: -89.732177
where:
bonds (distance) C4'-P energy: -17.672
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -17.405
flat angles P-C4'-P energy: -16.184
tors. eta vs tors. theta energy: -18.712
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -207.390202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.390202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.612877 (E_RNA)
where:
Base-Base interactions energy: -138.134
where: short stacking energy: -55.926
Base-Backbone interact. energy: -0.551
local terms energy: -68.928095
where:
bonds (distance) C4'-P energy: -15.581
bonds (distance) P-C4' energy: -13.076
flat angles C4'-P-C4' energy: -15.765
flat angles P-C4'-P energy: -12.319
tors. eta vs tors. theta energy: -12.186
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: 3, replica: 4
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -216.156166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.156166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.550585 (E_RNA)
where:
Base-Base interactions energy: -145.302
where: short stacking energy: -53.755
Base-Backbone interact. energy: -0.946
local terms energy: -70.302540
where:
bonds (distance) C4'-P energy: -13.665
bonds (distance) P-C4' energy: -14.954
flat angles C4'-P-C4' energy: -17.820
flat angles P-C4'-P energy: -11.106
tors. eta vs tors. theta energy: -12.759
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: 4, replica: 7
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -182.759894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.759894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.147554 (E_RNA)
where:
Base-Base interactions energy: -117.244
where: short stacking energy: -40.342
Base-Backbone interact. energy: -0.328
local terms energy: -66.576029
where:
bonds (distance) C4'-P energy: -15.005
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -14.247
flat angles P-C4'-P energy: -13.463
tors. eta vs tors. theta energy: -5.246
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -173.841031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.841031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.319671 (E_RNA)
where:
Base-Base interactions energy: -109.398
where: short stacking energy: -46.360
Base-Backbone interact. energy: -0.560
local terms energy: -65.361044
where:
bonds (distance) C4'-P energy: -16.092
bonds (distance) P-C4' energy: -17.116
flat angles C4'-P-C4' energy: -12.994
flat angles P-C4'-P energy: -8.002
tors. eta vs tors. theta energy: -11.157
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: 6, replica: 3
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -131.378243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.378243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.136169 (E_RNA)
where:
Base-Base interactions energy: -86.401
where: short stacking energy: -39.586
Base-Backbone interact. energy: 0.481
local terms energy: -50.216454
where:
bonds (distance) C4'-P energy: -7.612
bonds (distance) P-C4' energy: -10.717
flat angles C4'-P-C4' energy: -12.247
flat angles P-C4'-P energy: -10.600
tors. eta vs tors. theta energy: -9.041
Dist. restrs. and SS energy: 4.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -121.451132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.451132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.354073 (E_RNA)
where:
Base-Base interactions energy: -66.725
where: short stacking energy: -22.590
Base-Backbone interact. energy: -0.373
local terms energy: -58.255618
where:
bonds (distance) C4'-P energy: -15.109
bonds (distance) P-C4' energy: -17.928
flat angles C4'-P-C4' energy: -11.446
flat angles P-C4'-P energy: -8.737
tors. eta vs tors. theta energy: -5.036
Dist. restrs. and SS energy: 3.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -109.205107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.205107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.821642 (E_RNA)
where:
Base-Base interactions energy: -72.517
where: short stacking energy: -28.504
Base-Backbone interact. energy: -0.938
local terms energy: -46.366772
where:
bonds (distance) C4'-P energy: -11.680
bonds (distance) P-C4' energy: -13.033
flat angles C4'-P-C4' energy: -4.883
flat angles P-C4'-P energy: -11.009
tors. eta vs tors. theta energy: -5.762
Dist. restrs. and SS energy: 10.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -239.129513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.129513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.521249 (E_RNA)
where:
Base-Base interactions energy: -157.577
where: short stacking energy: -69.649
Base-Backbone interact. energy: -0.315
local terms energy: -82.839370
where:
bonds (distance) C4'-P energy: -15.771
bonds (distance) P-C4' energy: -15.847
flat angles C4'-P-C4' energy: -20.537
flat angles P-C4'-P energy: -10.193
tors. eta vs tors. theta energy: -20.491
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -214.446760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.446760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.731802 (E_RNA)
where:
Base-Base interactions energy: -139.710
where: short stacking energy: -53.873
Base-Backbone interact. energy: -0.770
local terms energy: -74.251651
where:
bonds (distance) C4'-P energy: -17.257
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -14.750
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: -12.208
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -199.611859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.611859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.348806 (E_RNA)
where:
Base-Base interactions energy: -126.230
where: short stacking energy: -46.665
Base-Backbone interact. energy: -0.628
local terms energy: -73.490701
where:
bonds (distance) C4'-P energy: -16.819
bonds (distance) P-C4' energy: -13.734
flat angles C4'-P-C4' energy: -19.171
flat angles P-C4'-P energy: -12.719
tors. eta vs tors. theta energy: -11.048
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: 5
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -189.734168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.734168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.336557 (E_RNA)
where:
Base-Base interactions energy: -130.928
where: short stacking energy: -55.065
Base-Backbone interact. energy: 1.550
local terms energy: -61.958497
where:
bonds (distance) C4'-P energy: -18.651
bonds (distance) P-C4' energy: -14.197
flat angles C4'-P-C4' energy: -10.346
flat angles P-C4'-P energy: -6.691
tors. eta vs tors. theta energy: -12.074
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -174.901572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.901572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.931655 (E_RNA)
where:
Base-Base interactions energy: -116.716
where: short stacking energy: -41.531
Base-Backbone interact. energy: -0.163
local terms energy: -60.052593
where:
bonds (distance) C4'-P energy: -14.291
bonds (distance) P-C4' energy: -15.753
flat angles C4'-P-C4' energy: -13.667
flat angles P-C4'-P energy: -6.456
tors. eta vs tors. theta energy: -9.886
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -126.211673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.211673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.394671 (E_RNA)
where:
Base-Base interactions energy: -79.104
where: short stacking energy: -29.510
Base-Backbone interact. energy: 0.786
local terms energy: -54.076258
where:
bonds (distance) C4'-P energy: -12.882
bonds (distance) P-C4' energy: -17.357
flat angles C4'-P-C4' energy: -13.736
flat angles P-C4'-P energy: -6.187
tors. eta vs tors. theta energy: -3.914
Dist. restrs. and SS energy: 6.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -131.944713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.944713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.209144 (E_RNA)
where:
Base-Base interactions energy: -76.697
where: short stacking energy: -30.915
Base-Backbone interact. energy: -0.501
local terms energy: -59.103570
where:
bonds (distance) C4'-P energy: -14.145
bonds (distance) P-C4' energy: -11.928
flat angles C4'-P-C4' energy: -10.105
flat angles P-C4'-P energy: -11.520
tors. eta vs tors. theta energy: -11.405
Dist. restrs. and SS energy: 4.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -104.236520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.236520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.345238 (E_RNA)
where:
Base-Base interactions energy: -72.295
where: short stacking energy: -15.246
Base-Backbone interact. energy: -0.235
local terms energy: -36.815560
where:
bonds (distance) C4'-P energy: -16.446
bonds (distance) P-C4' energy: -11.745
flat angles C4'-P-C4' energy: -7.697
flat angles P-C4'-P energy: -2.159
tors. eta vs tors. theta energy: 1.232
Dist. restrs. and SS energy: 5.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -236.653664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.653664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.928597 (E_RNA)
where:
Base-Base interactions energy: -154.234
where: short stacking energy: -70.792
Base-Backbone interact. energy: -0.446
local terms energy: -82.248325
where:
bonds (distance) C4'-P energy: -12.816
bonds (distance) P-C4' energy: -17.215
flat angles C4'-P-C4' energy: -19.432
flat angles P-C4'-P energy: -11.805
tors. eta vs tors. theta energy: -20.979
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -206.077812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.077812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.689095 (E_RNA)
where:
Base-Base interactions energy: -139.663
where: short stacking energy: -55.233
Base-Backbone interact. energy: -0.806
local terms energy: -66.220463
where:
bonds (distance) C4'-P energy: -16.244
bonds (distance) P-C4' energy: -16.839
flat angles C4'-P-C4' energy: -9.302
flat angles P-C4'-P energy: -9.818
tors. eta vs tors. theta energy: -14.017
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: 3, replica: 6
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -197.824215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.824215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.561162 (E_RNA)
where:
Base-Base interactions energy: -127.160
where: short stacking energy: -47.097
Base-Backbone interact. energy: -0.620
local terms energy: -70.781620
where:
bonds (distance) C4'-P energy: -14.712
bonds (distance) P-C4' energy: -12.004
flat angles C4'-P-C4' energy: -20.430
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -11.197
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: 5
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -202.790516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.790516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.004869 (E_RNA)
where:
Base-Base interactions energy: -135.387
where: short stacking energy: -58.107
Base-Backbone interact. energy: -1.133
local terms energy: -68.484955
where:
bonds (distance) C4'-P energy: -10.845
bonds (distance) P-C4' energy: -15.963
flat angles C4'-P-C4' energy: -14.837
flat angles P-C4'-P energy: -10.573
tors. eta vs tors. theta energy: -16.267
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -191.508774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.508774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.752326 (E_RNA)
where:
Base-Base interactions energy: -122.356
where: short stacking energy: -49.960
Base-Backbone interact. energy: -0.129
local terms energy: -69.635831
where:
bonds (distance) C4'-P energy: -16.827
bonds (distance) P-C4' energy: -14.810
flat angles C4'-P-C4' energy: -14.351
flat angles P-C4'-P energy: -9.331
tors. eta vs tors. theta energy: -14.316
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -133.287895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.287895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.458653 (E_RNA)
where:
Base-Base interactions energy: -83.562
where: short stacking energy: -22.700
Base-Backbone interact. energy: -0.053
local terms energy: -54.843769
where:
bonds (distance) C4'-P energy: -12.267
bonds (distance) P-C4' energy: -15.014
flat angles C4'-P-C4' energy: -14.199
flat angles P-C4'-P energy: -5.988
tors. eta vs tors. theta energy: -7.376
Dist. restrs. and SS energy: 5.171 (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: 8
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -111.030315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.030315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.467293 (E_RNA)
where:
Base-Base interactions energy: -69.722
where: short stacking energy: -22.936
Base-Backbone interact. energy: -0.473
local terms energy: -51.669490
where:
bonds (distance) C4'-P energy: -9.557
bonds (distance) P-C4' energy: -11.915
flat angles C4'-P-C4' energy: -10.801
flat angles P-C4'-P energy: -14.393
tors. eta vs tors. theta energy: -5.004
Dist. restrs. and SS energy: 10.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -125.467482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.467482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.075964 (E_RNA)
where:
Base-Base interactions energy: -72.537
where: short stacking energy: -21.615
Base-Backbone interact. energy: -0.294
local terms energy: -61.244838
where:
bonds (distance) C4'-P energy: -16.996
bonds (distance) P-C4' energy: -15.857
flat angles C4'-P-C4' energy: -16.595
flat angles P-C4'-P energy: -8.521
tors. eta vs tors. theta energy: -3.275
Dist. restrs. and SS energy: 8.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -236.956720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.956720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.003335 (E_RNA)
where:
Base-Base interactions energy: -153.851
where: short stacking energy: -62.340
Base-Backbone interact. energy: 1.918
local terms energy: -85.401486
where:
bonds (distance) C4'-P energy: -16.603
bonds (distance) P-C4' energy: -16.329
flat angles C4'-P-C4' energy: -16.222
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -23.655
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -194.158642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.158642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.668271 (E_RNA)
where:
Base-Base interactions energy: -129.054
where: short stacking energy: -47.424
Base-Backbone interact. energy: 0.289
local terms energy: -66.489440
where:
bonds (distance) C4'-P energy: -14.442
bonds (distance) P-C4' energy: -16.360
flat angles C4'-P-C4' energy: -14.528
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -8.500
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -217.751742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.751742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.802496 (E_RNA)
where:
Base-Base interactions energy: -141.273
where: short stacking energy: -55.950
Base-Backbone interact. energy: -1.218
local terms energy: -75.952410
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -18.646
flat angles C4'-P-C4' energy: -16.767
flat angles P-C4'-P energy: -13.660
tors. eta vs tors. theta energy: -13.076
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -191.650175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.650175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.645662 (E_RNA)
where:
Base-Base interactions energy: -120.732
where: short stacking energy: -47.769
Base-Backbone interact. energy: -0.003
local terms energy: -71.909806
where:
bonds (distance) C4'-P energy: -17.101
bonds (distance) P-C4' energy: -16.647
flat angles C4'-P-C4' energy: -13.688
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -10.361
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -193.932400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.932400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.161554 (E_RNA)
where:
Base-Base interactions energy: -133.551
where: short stacking energy: -53.021
Base-Backbone interact. energy: 1.567
local terms energy: -62.220798
where:
bonds (distance) C4'-P energy: -13.880
bonds (distance) P-C4' energy: -12.958
flat angles C4'-P-C4' energy: -11.632
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -11.720
Dist. restrs. and SS energy: 0.229 (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: 363
Temperature: 1.221429
Total energy: -139.184425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.184425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.033013 (E_RNA)
where:
Base-Base interactions energy: -87.250
where: short stacking energy: -32.491
Base-Backbone interact. energy: -0.626
local terms energy: -57.157601
where:
bonds (distance) C4'-P energy: -12.425
bonds (distance) P-C4' energy: -17.242
flat angles C4'-P-C4' energy: -14.642
flat angles P-C4'-P energy: -6.785
tors. eta vs tors. theta energy: -6.065
Dist. restrs. and SS energy: 5.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -117.014311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.014311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.467597 (E_RNA)
where:
Base-Base interactions energy: -83.028
where: short stacking energy: -26.421
Base-Backbone interact. energy: 0.024
local terms energy: -43.755436
where:
bonds (distance) C4'-P energy: -8.952
bonds (distance) P-C4' energy: -11.259
flat angles C4'-P-C4' energy: -8.704
flat angles P-C4'-P energy: -10.744
tors. eta vs tors. theta energy: -4.098
Dist. restrs. and SS energy: 9.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -110.319527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.319527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.748485 (E_RNA)
where:
Base-Base interactions energy: -76.694
where: short stacking energy: -25.306
Base-Backbone interact. energy: -0.193
local terms energy: -39.861314
where:
bonds (distance) C4'-P energy: -16.425
bonds (distance) P-C4' energy: -13.287
flat angles C4'-P-C4' energy: -0.407
flat angles P-C4'-P energy: -6.124
tors. eta vs tors. theta energy: -3.618
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -246.742426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.742426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.808950 (E_RNA)
where:
Base-Base interactions energy: -164.053
where: short stacking energy: -75.022
Base-Backbone interact. energy: -0.060
local terms energy: -84.224186
where:
bonds (distance) C4'-P energy: -13.542
bonds (distance) P-C4' energy: -20.859
flat angles C4'-P-C4' energy: -18.387
flat angles P-C4'-P energy: -11.808
tors. eta vs tors. theta energy: -19.628
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -202.383581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.383581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.201515 (E_RNA)
where:
Base-Base interactions energy: -140.513
where: short stacking energy: -57.245
Base-Backbone interact. energy: -0.333
local terms energy: -62.355614
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -12.072
flat angles C4'-P-C4' energy: -15.222
flat angles P-C4'-P energy: -7.766
tors. eta vs tors. theta energy: -11.844
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -218.050140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.050140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.332652 (E_RNA)
where:
Base-Base interactions energy: -140.450
where: short stacking energy: -58.311
Base-Backbone interact. energy: -0.692
local terms energy: -77.450608
where:
bonds (distance) C4'-P energy: -16.438
bonds (distance) P-C4' energy: -20.033
flat angles C4'-P-C4' energy: -17.327
flat angles P-C4'-P energy: -11.738
tors. eta vs tors. theta energy: -11.915
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -195.349154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.349154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.249097 (E_RNA)
where:
Base-Base interactions energy: -129.251
where: short stacking energy: -50.757
Base-Backbone interact. energy: -0.465
local terms energy: -67.533575
where:
bonds (distance) C4'-P energy: -13.350
bonds (distance) P-C4' energy: -17.650
flat angles C4'-P-C4' energy: -13.689
flat angles P-C4'-P energy: -7.439
tors. eta vs tors. theta energy: -15.406
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -196.774928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.774928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.815817 (E_RNA)
where:
Base-Base interactions energy: -124.788
where: short stacking energy: -50.940
Base-Backbone interact. energy: -0.712
local terms energy: -72.315849
where:
bonds (distance) C4'-P energy: -14.109
bonds (distance) P-C4' energy: -16.801
flat angles C4'-P-C4' energy: -14.554
flat angles P-C4'-P energy: -13.878
tors. eta vs tors. theta energy: -12.974
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -128.771831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.771831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.937678 (E_RNA)
where:
Base-Base interactions energy: -74.283
where: short stacking energy: -38.924
Base-Backbone interact. energy: -0.195
local terms energy: -61.459691
where:
bonds (distance) C4'-P energy: -8.002
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -17.341
flat angles P-C4'-P energy: -7.422
tors. eta vs tors. theta energy: -10.849
Dist. restrs. and SS energy: 7.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -131.246505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.246505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.670583 (E_RNA)
where:
Base-Base interactions energy: -76.526
where: short stacking energy: -21.405
Base-Backbone interact. energy: -0.139
local terms energy: -61.095170
where:
bonds (distance) C4'-P energy: -16.902
bonds (distance) P-C4' energy: -17.837
flat angles C4'-P-C4' energy: -13.867
flat angles P-C4'-P energy: -8.164
tors. eta vs tors. theta energy: -4.326
Dist. restrs. and SS energy: 6.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -110.262720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.262720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.574151 (E_RNA)
where:
Base-Base interactions energy: -83.830
where: short stacking energy: -27.285
Base-Backbone interact. energy: 0.034
local terms energy: -33.987507
where:
bonds (distance) C4'-P energy: -10.821
bonds (distance) P-C4' energy: -10.318
flat angles C4'-P-C4' energy: -6.209
flat angles P-C4'-P energy: -3.329
tors. eta vs tors. theta energy: -3.310
Dist. restrs. and SS energy: 7.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -240.681785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.681785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.681785 (E_RNA)
where:
Base-Base interactions energy: -151.711
where: short stacking energy: -67.261
Base-Backbone interact. energy: 0.606
local terms energy: -90.038411
where:
bonds (distance) C4'-P energy: -15.381
bonds (distance) P-C4' energy: -21.275
flat angles C4'-P-C4' energy: -19.112
flat angles P-C4'-P energy: -15.295
tors. eta vs tors. theta energy: -18.975
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -211.688030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.688030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.690993 (E_RNA)
where:
Base-Base interactions energy: -146.716
where: short stacking energy: -54.515
Base-Backbone interact. energy: -0.438
local terms energy: -64.536577
where:
bonds (distance) C4'-P energy: -9.780
bonds (distance) P-C4' energy: -16.509
flat angles C4'-P-C4' energy: -15.988
flat angles P-C4'-P energy: -11.090
tors. eta vs tors. theta energy: -11.169
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: 6
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -202.901713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.901713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.903039 (E_RNA)
where:
Base-Base interactions energy: -136.377
where: short stacking energy: -49.302
Base-Backbone interact. energy: -0.456
local terms energy: -66.070482
where:
bonds (distance) C4'-P energy: -15.884
bonds (distance) P-C4' energy: -16.347
flat angles C4'-P-C4' energy: -13.404
flat angles P-C4'-P energy: -7.385
tors. eta vs tors. theta energy: -13.051
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -196.114935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.114935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.686416 (E_RNA)
where:
Base-Base interactions energy: -123.334
where: short stacking energy: -49.780
Base-Backbone interact. energy: -0.665
local terms energy: -73.686713
where:
bonds (distance) C4'-P energy: -15.329
bonds (distance) P-C4' energy: -16.415
flat angles C4'-P-C4' energy: -15.490
flat angles P-C4'-P energy: -11.836
tors. eta vs tors. theta energy: -14.616
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: 5, replica: 7
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -196.649588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.649588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.253266 (E_RNA)
where:
Base-Base interactions energy: -125.079
where: short stacking energy: -46.018
Base-Backbone interact. energy: -0.257
local terms energy: -72.009973
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -17.446
flat angles C4'-P-C4' energy: -14.702
flat angles P-C4'-P energy: -7.156
tors. eta vs tors. theta energy: -15.341
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -141.837263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.837263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.270777 (E_RNA)
where:
Base-Base interactions energy: -88.007
where: short stacking energy: -39.473
Base-Backbone interact. energy: -0.544
local terms energy: -57.720115
where:
bonds (distance) C4'-P energy: -15.514
bonds (distance) P-C4' energy: -15.523
flat angles C4'-P-C4' energy: -10.097
flat angles P-C4'-P energy: -7.727
tors. eta vs tors. theta energy: -8.859
Dist. restrs. and SS energy: 4.434 (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: 2
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -133.627621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.627621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.642888 (E_RNA)
where:
Base-Base interactions energy: -94.999
where: short stacking energy: -32.110
Base-Backbone interact. energy: 2.987
local terms energy: -46.630717
where:
bonds (distance) C4'-P energy: -14.635
bonds (distance) P-C4' energy: -13.357
flat angles C4'-P-C4' energy: -15.669
flat angles P-C4'-P energy: 1.559
tors. eta vs tors. theta energy: -4.529
Dist. restrs. and SS energy: 5.015 (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: 8
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -77.102358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.102358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.116659 (E_RNA)
where:
Base-Base interactions energy: -52.554
where: short stacking energy: -12.495
Base-Backbone interact. energy: -1.847
local terms energy: -32.715968
where:
bonds (distance) C4'-P energy: -11.287
bonds (distance) P-C4' energy: -12.814
flat angles C4'-P-C4' energy: -7.647
flat angles P-C4'-P energy: -5.353
tors. eta vs tors. theta energy: 4.385
Dist. restrs. and SS energy: 10.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -242.093286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.093286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.423173 (E_RNA)
where:
Base-Base interactions energy: -164.699
where: short stacking energy: -76.137
Base-Backbone interact. energy: -0.398
local terms energy: -80.709761
where:
bonds (distance) C4'-P energy: -16.326
bonds (distance) P-C4' energy: -16.042
flat angles C4'-P-C4' energy: -17.119
flat angles P-C4'-P energy: -11.457
tors. eta vs tors. theta energy: -19.766
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.383 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -212.923232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.923232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.061129 (E_RNA)
where:
Base-Base interactions energy: -145.437
where: short stacking energy: -57.128
Base-Backbone interact. energy: -0.804
local terms energy: -66.819379
where:
bonds (distance) C4'-P energy: -14.825
bonds (distance) P-C4' energy: -17.751
flat angles C4'-P-C4' energy: -13.873
flat angles P-C4'-P energy: -9.340
tors. eta vs tors. theta energy: -11.031
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: 3, replica: 6
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -197.332158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.332158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.664670 (E_RNA)
where:
Base-Base interactions energy: -128.769
where: short stacking energy: -48.699
Base-Backbone interact. energy: -0.448
local terms energy: -68.543873
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -9.769
flat angles C4'-P-C4' energy: -14.642
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -14.194
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -172.133335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.133335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.900415 (E_RNA)
where:
Base-Base interactions energy: -116.757
where: short stacking energy: -44.294
Base-Backbone interact. energy: 0.419
local terms energy: -58.562692
where:
bonds (distance) C4'-P energy: -13.894
bonds (distance) P-C4' energy: -15.495
flat angles C4'-P-C4' energy: -15.282
flat angles P-C4'-P energy: -2.759
tors. eta vs tors. theta energy: -11.133
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -153.002208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.002208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.622980 (E_RNA)
where:
Base-Base interactions energy: -96.913
where: short stacking energy: -42.743
Base-Backbone interact. energy: -0.224
local terms energy: -60.486284
where:
bonds (distance) C4'-P energy: -14.006
bonds (distance) P-C4' energy: -9.386
flat angles C4'-P-C4' energy: -14.429
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -10.606
Dist. restrs. and SS energy: 4.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -184.201877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.201877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.327745 (E_RNA)
where:
Base-Base interactions energy: -121.886
where: short stacking energy: -40.882
Base-Backbone interact. energy: -0.363
local terms energy: -62.079466
where:
bonds (distance) C4'-P energy: -10.802
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -15.921
flat angles P-C4'-P energy: -7.220
tors. eta vs tors. theta energy: -8.888
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -149.746717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.746717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.310833 (E_RNA)
where:
Base-Base interactions energy: -96.257
where: short stacking energy: -38.765
Base-Backbone interact. energy: -0.631
local terms energy: -56.422859
where:
bonds (distance) C4'-P energy: -10.754
bonds (distance) P-C4' energy: -14.787
flat angles C4'-P-C4' energy: -15.113
flat angles P-C4'-P energy: -3.739
tors. eta vs tors. theta energy: -12.030
Dist. restrs. and SS energy: 3.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -76.806016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.806016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.655681 (E_RNA)
where:
Base-Base interactions energy: -47.225
where: short stacking energy: -30.640
Base-Backbone interact. energy: -0.840
local terms energy: -47.590452
where:
bonds (distance) C4'-P energy: -11.789
bonds (distance) P-C4' energy: -10.667
flat angles C4'-P-C4' energy: -13.050
flat angles P-C4'-P energy: -10.311
tors. eta vs tors. theta energy: -1.773
Dist. restrs. and SS energy: 18.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -238.804327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.804327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.379420 (E_RNA)
where:
Base-Base interactions energy: -152.417
where: short stacking energy: -69.850
Base-Backbone interact. energy: -0.311
local terms energy: -88.283739
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -19.371
flat angles C4'-P-C4' energy: -16.890
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -21.533
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -221.363750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.363750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.493618 (E_RNA)
where:
Base-Base interactions energy: -142.342
where: short stacking energy: -59.640
Base-Backbone interact. energy: -0.415
local terms energy: -78.736930
where:
bonds (distance) C4'-P energy: -18.262
bonds (distance) P-C4' energy: -18.949
flat angles C4'-P-C4' energy: -13.933
flat angles P-C4'-P energy: -13.970
tors. eta vs tors. theta energy: -13.623
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -207.803545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.803545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.789025 (E_RNA)
where:
Base-Base interactions energy: -143.853
where: short stacking energy: -57.574
Base-Backbone interact. energy: -0.606
local terms energy: -64.330385
where:
bonds (distance) C4'-P energy: -12.615
bonds (distance) P-C4' energy: -12.605
flat angles C4'-P-C4' energy: -11.285
flat angles P-C4'-P energy: -10.764
tors. eta vs tors. theta energy: -17.061
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -160.137685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.137685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.640076 (E_RNA)
where:
Base-Base interactions energy: -97.290
where: short stacking energy: -36.869
Base-Backbone interact. energy: -0.679
local terms energy: -63.671152
where:
bonds (distance) C4'-P energy: -9.727
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -17.154
flat angles P-C4'-P energy: -8.470
tors. eta vs tors. theta energy: -8.170
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -146.791551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.791551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.254975 (E_RNA)
where:
Base-Base interactions energy: -95.567
where: short stacking energy: -33.482
Base-Backbone interact. energy: -0.206
local terms energy: -57.482094
where:
bonds (distance) C4'-P energy: -15.883
bonds (distance) P-C4' energy: -16.551
flat angles C4'-P-C4' energy: -13.147
flat angles P-C4'-P energy: -5.114
tors. eta vs tors. theta energy: -6.787
Dist. restrs. and SS energy: 6.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -164.297809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.297809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.172511 (E_RNA)
where:
Base-Base interactions energy: -100.703
where: short stacking energy: -29.800
Base-Backbone interact. energy: -0.281
local terms energy: -65.529276
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -15.294
flat angles C4'-P-C4' energy: -15.704
flat angles P-C4'-P energy: -8.507
tors. eta vs tors. theta energy: -9.326
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -139.851279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.851279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.546568 (E_RNA)
where:
Base-Base interactions energy: -98.164
where: short stacking energy: -38.576
Base-Backbone interact. energy: -0.376
local terms energy: -46.006637
where:
bonds (distance) C4'-P energy: -10.800
bonds (distance) P-C4' energy: -13.927
flat angles C4'-P-C4' energy: -11.053
flat angles P-C4'-P energy: -3.677
tors. eta vs tors. theta energy: -6.550
Dist. restrs. and SS energy: 4.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -73.303458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.303458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.398093 (E_RNA)
where:
Base-Base interactions energy: -40.715
where: short stacking energy: -21.416
Base-Backbone interact. energy: -0.560
local terms energy: -47.123136
where:
bonds (distance) C4'-P energy: -13.527
bonds (distance) P-C4' energy: -15.083
flat angles C4'-P-C4' energy: -13.227
flat angles P-C4'-P energy: -3.105
tors. eta vs tors. theta energy: -2.182
Dist. restrs. and SS energy: 15.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -239.969497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.969497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.160340 (E_RNA)
where:
Base-Base interactions energy: -154.706
where: short stacking energy: -67.802
Base-Backbone interact. energy: -0.294
local terms energy: -86.880848
where:
bonds (distance) C4'-P energy: -15.982
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -17.636
flat angles P-C4'-P energy: -12.946
tors. eta vs tors. theta energy: -21.573
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -218.360467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.360467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.566643 (E_RNA)
where:
Base-Base interactions energy: -140.515
where: short stacking energy: -60.372
Base-Backbone interact. energy: -0.057
local terms energy: -77.995024
where:
bonds (distance) C4'-P energy: -14.441
bonds (distance) P-C4' energy: -16.669
flat angles C4'-P-C4' energy: -17.589
flat angles P-C4'-P energy: -15.127
tors. eta vs tors. theta energy: -14.170
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -215.466857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.466857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.996028 (E_RNA)
where:
Base-Base interactions energy: -139.670
where: short stacking energy: -53.742
Base-Backbone interact. energy: -0.760
local terms energy: -75.584156
where:
bonds (distance) C4'-P energy: -14.381
bonds (distance) P-C4' energy: -17.770
flat angles C4'-P-C4' energy: -15.729
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -15.584
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -159.031846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.031846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.765309 (E_RNA)
where:
Base-Base interactions energy: -96.545
where: short stacking energy: -31.695
Base-Backbone interact. energy: 0.129
local terms energy: -67.133017
where:
bonds (distance) C4'-P energy: -12.368
bonds (distance) P-C4' energy: -18.270
flat angles C4'-P-C4' energy: -17.431
flat angles P-C4'-P energy: -11.091
tors. eta vs tors. theta energy: -7.973
Dist. restrs. and SS energy: 2.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -181.881702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.881702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.103418 (E_RNA)
where:
Base-Base interactions energy: -119.434
where: short stacking energy: -49.766
Base-Backbone interact. energy: -0.482
local terms energy: -63.588024
where:
bonds (distance) C4'-P energy: -10.571
bonds (distance) P-C4' energy: -14.936
flat angles C4'-P-C4' energy: -16.478
flat angles P-C4'-P energy: -9.411
tors. eta vs tors. theta energy: -12.193
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -145.447291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.447291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.060434 (E_RNA)
where:
Base-Base interactions energy: -93.528
where: short stacking energy: -29.403
Base-Backbone interact. energy: -0.654
local terms energy: -56.878477
where:
bonds (distance) C4'-P energy: -13.167
bonds (distance) P-C4' energy: -18.565
flat angles C4'-P-C4' energy: -12.925
flat angles P-C4'-P energy: -5.527
tors. eta vs tors. theta energy: -6.694
Dist. restrs. and SS energy: 5.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -120.489978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.489978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.043957 (E_RNA)
where:
Base-Base interactions energy: -78.031
where: short stacking energy: -25.550
Base-Backbone interact. energy: -0.470
local terms energy: -50.543047
where:
bonds (distance) C4'-P energy: -11.960
bonds (distance) P-C4' energy: -14.822
flat angles C4'-P-C4' energy: -14.207
flat angles P-C4'-P energy: -6.448
tors. eta vs tors. theta energy: -3.106
Dist. restrs. and SS energy: 8.554 (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: 368
Temperature: 1.350000
Total energy: -99.513507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.513507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.571106 (E_RNA)
where:
Base-Base interactions energy: -46.342
where: short stacking energy: -26.992
Base-Backbone interact. energy: -1.005
local terms energy: -60.224409
where:
bonds (distance) C4'-P energy: -14.397
bonds (distance) P-C4' energy: -19.074
flat angles C4'-P-C4' energy: -13.283
flat angles P-C4'-P energy: -8.375
tors. eta vs tors. theta energy: -5.095
Dist. restrs. and SS energy: 8.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -240.300507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.300507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.492088 (E_RNA)
where:
Base-Base interactions energy: -154.375
where: short stacking energy: -71.327
Base-Backbone interact. energy: -0.285
local terms energy: -87.131931
where:
bonds (distance) C4'-P energy: -17.005
bonds (distance) P-C4' energy: -16.402
flat angles C4'-P-C4' energy: -19.251
flat angles P-C4'-P energy: -14.214
tors. eta vs tors. theta energy: -20.259
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -216.216301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.216301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.588967 (E_RNA)
where:
Base-Base interactions energy: -143.151
where: short stacking energy: -55.679
Base-Backbone interact. energy: -0.844
local terms energy: -72.720553
where:
bonds (distance) C4'-P energy: -17.183
bonds (distance) P-C4' energy: -16.025
flat angles C4'-P-C4' energy: -14.272
flat angles P-C4'-P energy: -10.461
tors. eta vs tors. theta energy: -14.778
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -210.724905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.724905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.733971 (E_RNA)
where:
Base-Base interactions energy: -138.395
where: short stacking energy: -55.879
Base-Backbone interact. energy: -0.477
local terms energy: -72.861390
where:
bonds (distance) C4'-P energy: -14.878
bonds (distance) P-C4' energy: -16.188
flat angles C4'-P-C4' energy: -14.506
flat angles P-C4'-P energy: -11.815
tors. eta vs tors. theta energy: -15.475
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -181.406700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.406700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.715543 (E_RNA)
where:
Base-Base interactions energy: -126.754
where: short stacking energy: -45.792
Base-Backbone interact. energy: 3.172
local terms energy: -59.134286
where:
bonds (distance) C4'-P energy: -11.160
bonds (distance) P-C4' energy: -15.466
flat angles C4'-P-C4' energy: -9.948
flat angles P-C4'-P energy: -12.649
tors. eta vs tors. theta energy: -9.912
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -178.989350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.989350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.030866 (E_RNA)
where:
Base-Base interactions energy: -112.611
where: short stacking energy: -46.470
Base-Backbone interact. energy: -0.188
local terms energy: -67.231779
where:
bonds (distance) C4'-P energy: -12.802
bonds (distance) P-C4' energy: -18.112
flat angles C4'-P-C4' energy: -7.637
flat angles P-C4'-P energy: -9.089
tors. eta vs tors. theta energy: -19.592
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: 6, replica: 3
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -148.784438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.784438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.309663 (E_RNA)
where:
Base-Base interactions energy: -105.363
where: short stacking energy: -39.968
Base-Backbone interact. energy: -0.590
local terms energy: -47.355938
where:
bonds (distance) C4'-P energy: -13.511
bonds (distance) P-C4' energy: -13.208
flat angles C4'-P-C4' energy: -7.071
flat angles P-C4'-P energy: -7.765
tors. eta vs tors. theta energy: -5.801
Dist. restrs. and SS energy: 4.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -109.875694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.875694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.225115 (E_RNA)
where:
Base-Base interactions energy: -65.182
where: short stacking energy: -22.320
Base-Backbone interact. energy: -0.002
local terms energy: -52.041241
where:
bonds (distance) C4'-P energy: -12.461
bonds (distance) P-C4' energy: -19.673
flat angles C4'-P-C4' energy: -13.830
flat angles P-C4'-P energy: -0.210
tors. eta vs tors. theta energy: -5.868
Dist. restrs. and SS energy: 7.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -94.549248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.549248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.747315 (E_RNA)
where:
Base-Base interactions energy: -62.137
where: short stacking energy: -18.137
Base-Backbone interact. energy: -0.510
local terms energy: -41.991981
where:
bonds (distance) C4'-P energy: -10.278
bonds (distance) P-C4' energy: -12.704
flat angles C4'-P-C4' energy: -11.995
flat angles P-C4'-P energy: -2.400
tors. eta vs tors. theta energy: -4.614
Dist. restrs. and SS energy: 9.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -246.214837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.214837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.246936 (E_RNA)
where:
Base-Base interactions energy: -162.908
where: short stacking energy: -74.130
Base-Backbone interact. energy: 4.285
local terms energy: -89.229946
where:
bonds (distance) C4'-P energy: -19.519
bonds (distance) P-C4' energy: -18.321
flat angles C4'-P-C4' energy: -17.654
flat angles P-C4'-P energy: -12.922
tors. eta vs tors. theta energy: -20.814
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -224.617060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.617060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.889767 (E_RNA)
where:
Base-Base interactions energy: -146.933
where: short stacking energy: -56.821
Base-Backbone interact. energy: -1.285
local terms energy: -76.672077
where:
bonds (distance) C4'-P energy: -14.422
bonds (distance) P-C4' energy: -15.631
flat angles C4'-P-C4' energy: -17.869
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -14.481
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -197.966312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.966312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.420970 (E_RNA)
where:
Base-Base interactions energy: -130.688
where: short stacking energy: -51.256
Base-Backbone interact. energy: -0.482
local terms energy: -67.250773
where:
bonds (distance) C4'-P energy: -17.453
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -9.920
flat angles P-C4'-P energy: -8.516
tors. eta vs tors. theta energy: -12.019
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -182.622428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.622428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.484359 (E_RNA)
where:
Base-Base interactions energy: -121.043
where: short stacking energy: -44.271
Base-Backbone interact. energy: -0.735
local terms energy: -62.706424
where:
bonds (distance) C4'-P energy: -14.824
bonds (distance) P-C4' energy: -16.654
flat angles C4'-P-C4' energy: -11.952
flat angles P-C4'-P energy: -10.943
tors. eta vs tors. theta energy: -8.334
Dist. restrs. and SS energy: 1.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -173.083111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.083111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.754262 (E_RNA)
where:
Base-Base interactions energy: -112.198
where: short stacking energy: -39.258
Base-Backbone interact. energy: 0.401
local terms energy: -63.957443
where:
bonds (distance) C4'-P energy: -11.684
bonds (distance) P-C4' energy: -14.476
flat angles C4'-P-C4' energy: -16.371
flat angles P-C4'-P energy: -11.674
tors. eta vs tors. theta energy: -9.753
Dist. restrs. and SS energy: 2.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -181.335323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.335323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.645413 (E_RNA)
where:
Base-Base interactions energy: -113.575
where: short stacking energy: -49.466
Base-Backbone interact. energy: -0.675
local terms energy: -68.847528
where:
bonds (distance) C4'-P energy: -12.766
bonds (distance) P-C4' energy: -17.341
flat angles C4'-P-C4' energy: -13.665
flat angles P-C4'-P energy: -8.690
tors. eta vs tors. theta energy: -16.386
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -109.591601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.591601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.821449 (E_RNA)
where:
Base-Base interactions energy: -70.644
where: short stacking energy: -31.335
Base-Backbone interact. energy: -0.397
local terms energy: -48.779731
where:
bonds (distance) C4'-P energy: -14.862
bonds (distance) P-C4' energy: -14.178
flat angles C4'-P-C4' energy: -7.341
flat angles P-C4'-P energy: -7.741
tors. eta vs tors. theta energy: -4.658
Dist. restrs. and SS energy: 10.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -118.896586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.896586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.546471 (E_RNA)
where:
Base-Base interactions energy: -84.496
where: short stacking energy: -27.262
Base-Backbone interact. energy: -0.210
local terms energy: -39.841107
where:
bonds (distance) C4'-P energy: -18.955
bonds (distance) P-C4' energy: -12.743
flat angles C4'-P-C4' energy: -4.926
flat angles P-C4'-P energy: -8.906
tors. eta vs tors. theta energy: 5.690
Dist. restrs. and SS energy: 5.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -242.600826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.600826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.700919 (E_RNA)
where:
Base-Base interactions energy: -153.747
where: short stacking energy: -74.884
Base-Backbone interact. energy: -0.167
local terms energy: -89.334265
where:
bonds (distance) C4'-P energy: -13.025
bonds (distance) P-C4' energy: -20.944
flat angles C4'-P-C4' energy: -17.663
flat angles P-C4'-P energy: -15.459
tors. eta vs tors. theta energy: -22.243
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -224.700347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.700347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.844509 (E_RNA)
where:
Base-Base interactions energy: -140.686
where: short stacking energy: -56.887
Base-Backbone interact. energy: -0.823
local terms energy: -83.334812
where:
bonds (distance) C4'-P energy: -16.820
bonds (distance) P-C4' energy: -18.351
flat angles C4'-P-C4' energy: -17.974
flat angles P-C4'-P energy: -15.294
tors. eta vs tors. theta energy: -14.896
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: 4
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -192.933216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.933216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.202764 (E_RNA)
where:
Base-Base interactions energy: -117.897
where: short stacking energy: -46.524
Base-Backbone interact. energy: -0.470
local terms energy: -75.835552
where:
bonds (distance) C4'-P energy: -13.316
bonds (distance) P-C4' energy: -16.496
flat angles C4'-P-C4' energy: -16.535
flat angles P-C4'-P energy: -15.640
tors. eta vs tors. theta energy: -13.849
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -183.310602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.310602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.200073 (E_RNA)
where:
Base-Base interactions energy: -125.946
where: short stacking energy: -45.340
Base-Backbone interact. energy: -0.941
local terms energy: -57.313625
where:
bonds (distance) C4'-P energy: -16.517
bonds (distance) P-C4' energy: -17.110
flat angles C4'-P-C4' energy: -9.600
flat angles P-C4'-P energy: -6.427
tors. eta vs tors. theta energy: -7.658
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -160.338653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.338653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.193615 (E_RNA)
where:
Base-Base interactions energy: -108.563
where: short stacking energy: -32.952
Base-Backbone interact. energy: -0.247
local terms energy: -55.383152
where:
bonds (distance) C4'-P energy: -14.306
bonds (distance) P-C4' energy: -19.090
flat angles C4'-P-C4' energy: -11.904
flat angles P-C4'-P energy: -8.250
tors. eta vs tors. theta energy: -1.832
Dist. restrs. and SS energy: 3.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -174.868583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.868583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.212124 (E_RNA)
where:
Base-Base interactions energy: -119.306
where: short stacking energy: -45.432
Base-Backbone interact. energy: -0.673
local terms energy: -56.564587
where:
bonds (distance) C4'-P energy: -13.154
bonds (distance) P-C4' energy: -15.815
flat angles C4'-P-C4' energy: -9.770
flat angles P-C4'-P energy: -9.993
tors. eta vs tors. theta energy: -7.833
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -128.963799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.963799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.656380 (E_RNA)
where:
Base-Base interactions energy: -82.198
where: short stacking energy: -25.387
Base-Backbone interact. energy: -1.057
local terms energy: -50.400777
where:
bonds (distance) C4'-P energy: -12.479
bonds (distance) P-C4' energy: -8.361
flat angles C4'-P-C4' energy: -15.157
flat angles P-C4'-P energy: -9.024
tors. eta vs tors. theta energy: -5.380
Dist. restrs. and SS energy: 4.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -143.558339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.558339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.245496 (E_RNA)
where:
Base-Base interactions energy: -99.364
where: short stacking energy: -41.008
Base-Backbone interact. energy: -0.205
local terms energy: -49.102234
where:
bonds (distance) C4'-P energy: -14.868
bonds (distance) P-C4' energy: -12.579
flat angles C4'-P-C4' energy: -5.715
flat angles P-C4'-P energy: -8.707
tors. eta vs tors. theta energy: -7.233
Dist. restrs. and SS energy: 4.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -238.977223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.977223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.126770 (E_RNA)
where:
Base-Base interactions energy: -159.733
where: short stacking energy: -71.291
Base-Backbone interact. energy: 0.465
local terms energy: -81.263620
where:
bonds (distance) C4'-P energy: -11.246
bonds (distance) P-C4' energy: -17.924
flat angles C4'-P-C4' energy: -20.191
flat angles P-C4'-P energy: -11.294
tors. eta vs tors. theta energy: -20.609
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -219.077893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.077893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.107676 (E_RNA)
where:
Base-Base interactions energy: -140.313
where: short stacking energy: -53.595
Base-Backbone interact. energy: -1.093
local terms energy: -78.213019
where:
bonds (distance) C4'-P energy: -15.143
bonds (distance) P-C4' energy: -17.043
flat angles C4'-P-C4' energy: -17.430
flat angles P-C4'-P energy: -12.494
tors. eta vs tors. theta energy: -16.104
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -202.134510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.134510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.811927 (E_RNA)
where:
Base-Base interactions energy: -133.672
where: short stacking energy: -47.427
Base-Backbone interact. energy: -0.509
local terms energy: -70.020106
where:
bonds (distance) C4'-P energy: -13.891
bonds (distance) P-C4' energy: -17.883
flat angles C4'-P-C4' energy: -16.284
flat angles P-C4'-P energy: -6.664
tors. eta vs tors. theta energy: -15.299
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -190.874949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.874949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.150393 (E_RNA)
where:
Base-Base interactions energy: -125.844
where: short stacking energy: -51.698
Base-Backbone interact. energy: -1.378
local terms energy: -65.927912
where:
bonds (distance) C4'-P energy: -15.399
bonds (distance) P-C4' energy: -15.909
flat angles C4'-P-C4' energy: -14.617
flat angles P-C4'-P energy: -9.583
tors. eta vs tors. theta energy: -10.420
Dist. restrs. and SS energy: 2.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -188.936406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.936406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.038701 (E_RNA)
where:
Base-Base interactions energy: -129.651
where: short stacking energy: -54.181
Base-Backbone interact. energy: 1.386
local terms energy: -61.773283
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -15.231
flat angles C4'-P-C4' energy: -13.762
flat angles P-C4'-P energy: -5.914
tors. eta vs tors. theta energy: -7.486
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -139.001839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.001839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.410981 (E_RNA)
where:
Base-Base interactions energy: -85.767
where: short stacking energy: -26.055
Base-Backbone interact. energy: -0.377
local terms energy: -57.267780
where:
bonds (distance) C4'-P energy: -18.438
bonds (distance) P-C4' energy: -13.447
flat angles C4'-P-C4' energy: -12.882
flat angles P-C4'-P energy: -7.616
tors. eta vs tors. theta energy: -4.884
Dist. restrs. and SS energy: 4.409 (S_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: 372
Temperature: 1.285714
Total energy: -146.739664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.739664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.051115 (E_RNA)
where:
Base-Base interactions energy: -88.874
where: short stacking energy: -38.402
Base-Backbone interact. energy: -0.120
local terms energy: -63.568901
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -18.786
flat angles C4'-P-C4' energy: -11.747
flat angles P-C4'-P energy: -12.717
tors. eta vs tors. theta energy: -4.900
Dist. restrs. and SS energy: 4.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -123.719722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.719722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.705617 (E_RNA)
where:
Base-Base interactions energy: -81.626
where: short stacking energy: -30.136
Base-Backbone interact. energy: -0.416
local terms energy: -50.085258
where:
bonds (distance) C4'-P energy: -13.403
bonds (distance) P-C4' energy: -5.923
flat angles C4'-P-C4' energy: -17.681
flat angles P-C4'-P energy: -9.254
tors. eta vs tors. theta energy: -3.824
Dist. restrs. and SS energy: 5.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -233.238733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.238733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.592408 (E_RNA)
where:
Base-Base interactions energy: -152.880
where: short stacking energy: -69.726
Base-Backbone interact. energy: 0.131
local terms energy: -80.843241
where:
bonds (distance) C4'-P energy: -16.368
bonds (distance) P-C4' energy: -16.659
flat angles C4'-P-C4' energy: -19.562
flat angles P-C4'-P energy: -8.295
tors. eta vs tors. theta energy: -19.959
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -220.132072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.132072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.883372 (E_RNA)
where:
Base-Base interactions energy: -150.434
where: short stacking energy: -63.178
Base-Backbone interact. energy: 0.185
local terms energy: -70.634889
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -14.667
flat angles C4'-P-C4' energy: -17.196
flat angles P-C4'-P energy: -8.892
tors. eta vs tors. theta energy: -16.407
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: 3, replica: 4
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -207.155215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.155215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.398238 (E_RNA)
where:
Base-Base interactions energy: -139.494
where: short stacking energy: -56.447
Base-Backbone interact. energy: -0.309
local terms energy: -67.595784
where:
bonds (distance) C4'-P energy: -14.168
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -9.012
flat angles P-C4'-P energy: -14.127
tors. eta vs tors. theta energy: -10.406
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -188.644287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.644287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.504742 (E_RNA)
where:
Base-Base interactions energy: -128.401
where: short stacking energy: -47.455
Base-Backbone interact. energy: -0.626
local terms energy: -61.849709
where:
bonds (distance) C4'-P energy: -14.733
bonds (distance) P-C4' energy: -15.306
flat angles C4'-P-C4' energy: -10.959
flat angles P-C4'-P energy: -10.384
tors. eta vs tors. theta energy: -10.468
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -195.855540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.855540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.979445 (E_RNA)
where:
Base-Base interactions energy: -133.542
where: short stacking energy: -49.354
Base-Backbone interact. energy: 3.191
local terms energy: -65.628306
where:
bonds (distance) C4'-P energy: -15.290
bonds (distance) P-C4' energy: -13.876
flat angles C4'-P-C4' energy: -13.726
flat angles P-C4'-P energy: -10.468
tors. eta vs tors. theta energy: -12.267
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -163.163707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.163707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.842519 (E_RNA)
where:
Base-Base interactions energy: -111.277
where: short stacking energy: -48.220
Base-Backbone interact. energy: -0.333
local terms energy: -57.767629
where:
bonds (distance) C4'-P energy: -13.629
bonds (distance) P-C4' energy: -13.090
flat angles C4'-P-C4' energy: -13.428
flat angles P-C4'-P energy: -8.909
tors. eta vs tors. theta energy: -8.712
Dist. restrs. and SS energy: 4.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -134.431669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.431669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.708594 (E_RNA)
where:
Base-Base interactions energy: -85.078
where: short stacking energy: -34.560
Base-Backbone interact. energy: -0.150
local terms energy: -54.636547
where:
bonds (distance) C4'-P energy: -13.196
bonds (distance) P-C4' energy: -15.876
flat angles C4'-P-C4' energy: -8.830
flat angles P-C4'-P energy: -6.117
tors. eta vs tors. theta energy: -10.618
Dist. restrs. and SS energy: 5.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -132.653336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.653336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.229353 (E_RNA)
where:
Base-Base interactions energy: -85.277
where: short stacking energy: -23.427
Base-Backbone interact. energy: 0.500
local terms energy: -51.451907
where:
bonds (distance) C4'-P energy: -14.005
bonds (distance) P-C4' energy: -14.572
flat angles C4'-P-C4' energy: -9.836
flat angles P-C4'-P energy: -7.245
tors. eta vs tors. theta energy: -5.795
Dist. restrs. and SS energy: 3.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -227.177437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.177437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.762952 (E_RNA)
where:
Base-Base interactions energy: -151.632
where: short stacking energy: -63.111
Base-Backbone interact. energy: -0.498
local terms energy: -75.834182
where:
bonds (distance) C4'-P energy: -15.307
bonds (distance) P-C4' energy: -17.376
flat angles C4'-P-C4' energy: -15.897
flat angles P-C4'-P energy: -12.903
tors. eta vs tors. theta energy: -14.351
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -235.603557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.603557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.946265 (E_RNA)
where:
Base-Base interactions energy: -152.539
where: short stacking energy: -68.247
Base-Backbone interact. energy: 0.286
local terms energy: -83.693555
where:
bonds (distance) C4'-P energy: -15.167
bonds (distance) P-C4' energy: -18.464
flat angles C4'-P-C4' energy: -18.498
flat angles P-C4'-P energy: -10.325
tors. eta vs tors. theta energy: -21.239
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: 3, replica: 4
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -206.885541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.885541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.048541 (E_RNA)
where:
Base-Base interactions energy: -134.936
where: short stacking energy: -48.858
Base-Backbone interact. energy: -0.891
local terms energy: -71.327156
where:
bonds (distance) C4'-P energy: -14.844
bonds (distance) P-C4' energy: -18.072
flat angles C4'-P-C4' energy: -17.439
flat angles P-C4'-P energy: -11.299
tors. eta vs tors. theta energy: -9.673
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -195.415950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.415950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.116012 (E_RNA)
where:
Base-Base interactions energy: -125.365
where: short stacking energy: -56.748
Base-Backbone interact. energy: -0.166
local terms energy: -71.584917
where:
bonds (distance) C4'-P energy: -18.293
bonds (distance) P-C4' energy: -16.977
flat angles C4'-P-C4' energy: -13.253
flat angles P-C4'-P energy: -12.788
tors. eta vs tors. theta energy: -10.274
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -183.337637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.337637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.510238 (E_RNA)
where:
Base-Base interactions energy: -128.714
where: short stacking energy: -35.182
Base-Backbone interact. energy: -1.623
local terms energy: -53.173450
where:
bonds (distance) C4'-P energy: -17.051
bonds (distance) P-C4' energy: -13.999
flat angles C4'-P-C4' energy: -3.696
flat angles P-C4'-P energy: -9.588
tors. eta vs tors. theta energy: -8.839
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: 6, replica: 8
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -152.254403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.254403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.436673 (E_RNA)
where:
Base-Base interactions energy: -86.449
where: short stacking energy: -40.026
Base-Backbone interact. energy: 0.441
local terms energy: -71.428589
where:
bonds (distance) C4'-P energy: -10.563
bonds (distance) P-C4' energy: -21.293
flat angles C4'-P-C4' energy: -16.487
flat angles P-C4'-P energy: -13.165
tors. eta vs tors. theta energy: -9.921
Dist. restrs. and SS energy: 5.182 (S_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: 374
Temperature: 1.285714
Total energy: -138.389486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.389486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.798490 (E_RNA)
where:
Base-Base interactions energy: -89.245
where: short stacking energy: -30.706
Base-Backbone interact. energy: 1.468
local terms energy: -57.541079
where:
bonds (distance) C4'-P energy: -10.384
bonds (distance) P-C4' energy: -18.789
flat angles C4'-P-C4' energy: -14.246
flat angles P-C4'-P energy: -10.774
tors. eta vs tors. theta energy: -3.349
Dist. restrs. and SS energy: 4.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.519 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -124.678606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.678606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.626203 (E_RNA)
where:
Base-Base interactions energy: -85.316
where: short stacking energy: -29.772
Base-Backbone interact. energy: -0.307
local terms energy: -47.220588
where:
bonds (distance) C4'-P energy: -14.471
bonds (distance) P-C4' energy: -13.231
flat angles C4'-P-C4' energy: -10.718
flat angles P-C4'-P energy: -6.427
tors. eta vs tors. theta energy: -2.374
Dist. restrs. and SS energy: 7.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -233.586645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.586645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.137147 (E_RNA)
where:
Base-Base interactions energy: -158.960
where: short stacking energy: -69.345
Base-Backbone interact. energy: -0.785
local terms energy: -74.391762
where:
bonds (distance) C4'-P energy: -14.054
bonds (distance) P-C4' energy: -14.343
flat angles C4'-P-C4' energy: -17.331
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -15.871
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -233.859343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.859343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.946427 (E_RNA)
where:
Base-Base interactions energy: -151.575
where: short stacking energy: -64.478
Base-Backbone interact. energy: -0.404
local terms energy: -81.999253
where:
bonds (distance) C4'-P energy: -18.233
bonds (distance) P-C4' energy: -16.506
flat angles C4'-P-C4' energy: -19.878
flat angles P-C4'-P energy: -8.640
tors. eta vs tors. theta energy: -18.742
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -214.615112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.615112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.223061 (E_RNA)
where:
Base-Base interactions energy: -142.919
where: short stacking energy: -55.300
Base-Backbone interact. energy: -0.829
local terms energy: -71.475656
where:
bonds (distance) C4'-P energy: -12.703
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -16.340
flat angles P-C4'-P energy: -10.124
tors. eta vs tors. theta energy: -13.923
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -194.991128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.991128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.224189 (E_RNA)
where:
Base-Base interactions energy: -126.915
where: short stacking energy: -46.583
Base-Backbone interact. energy: -1.608
local terms energy: -66.700686
where:
bonds (distance) C4'-P energy: -11.543
bonds (distance) P-C4' energy: -18.156
flat angles C4'-P-C4' energy: -11.956
flat angles P-C4'-P energy: -13.947
tors. eta vs tors. theta energy: -11.099
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: 5, replica: 7
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -183.090729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.090729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.039061 (E_RNA)
where:
Base-Base interactions energy: -118.538
where: short stacking energy: -47.488
Base-Backbone interact. energy: -0.612
local terms energy: -66.279737
where:
bonds (distance) C4'-P energy: -14.106
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -12.876
flat angles P-C4'-P energy: -10.769
tors. eta vs tors. theta energy: -9.583
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -163.311855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.311855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.581438 (E_RNA)
where:
Base-Base interactions energy: -106.545
where: short stacking energy: -41.110
Base-Backbone interact. energy: -0.760
local terms energy: -60.400196
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -12.657
flat angles C4'-P-C4' energy: -16.755
flat angles P-C4'-P energy: -5.025
tors. eta vs tors. theta energy: -10.527
Dist. restrs. and SS energy: 4.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -160.988357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.988357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.173435 (E_RNA)
where:
Base-Base interactions energy: -104.037
where: short stacking energy: -44.406
Base-Backbone interact. energy: -0.471
local terms energy: -60.664736
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -13.676
flat angles C4'-P-C4' energy: -11.981
flat angles P-C4'-P energy: -8.506
tors. eta vs tors. theta energy: -10.950
Dist. restrs. and SS energy: 4.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -116.758936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.758936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.410971 (E_RNA)
where:
Base-Base interactions energy: -73.434
where: short stacking energy: -30.065
Base-Backbone interact. energy: -0.235
local terms energy: -51.222158
where:
bonds (distance) C4'-P energy: -9.288
bonds (distance) P-C4' energy: -14.105
flat angles C4'-P-C4' energy: -13.111
flat angles P-C4'-P energy: -10.607
tors. eta vs tors. theta energy: -4.110
Dist. restrs. and SS energy: 7.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -240.265153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.265153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.394347 (E_RNA)
where:
Base-Base interactions energy: -154.759
where: short stacking energy: -67.274
Base-Backbone interact. energy: 0.013
local terms energy: -85.696729
where:
bonds (distance) C4'-P energy: -16.056
bonds (distance) P-C4' energy: -15.783
flat angles C4'-P-C4' energy: -17.951
flat angles P-C4'-P energy: -14.330
tors. eta vs tors. theta energy: -21.578
Dist. restrs. and SS energy: 0.129 (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: 6
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -215.785258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.785258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.004547 (E_RNA)
where:
Base-Base interactions energy: -137.837
where: short stacking energy: -58.432
Base-Backbone interact. energy: 0.466
local terms energy: -78.633537
where:
bonds (distance) C4'-P energy: -14.849
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -14.792
flat angles P-C4'-P energy: -12.393
tors. eta vs tors. theta energy: -17.595
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: 376
Temperature: 1.028571
Total energy: -192.862210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.862210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.302759 (E_RNA)
where:
Base-Base interactions energy: -127.078
where: short stacking energy: -52.375
Base-Backbone interact. energy: -1.831
local terms energy: -65.392978
where:
bonds (distance) C4'-P energy: -13.574
bonds (distance) P-C4' energy: -18.266
flat angles C4'-P-C4' energy: -10.806
flat angles P-C4'-P energy: -9.068
tors. eta vs tors. theta energy: -13.679
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -202.788510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.788510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.907200 (E_RNA)
where:
Base-Base interactions energy: -133.129
where: short stacking energy: -51.774
Base-Backbone interact. energy: 0.204
local terms energy: -69.982391
where:
bonds (distance) C4'-P energy: -16.997
bonds (distance) P-C4' energy: -13.836
flat angles C4'-P-C4' energy: -11.902
flat angles P-C4'-P energy: -14.464
tors. eta vs tors. theta energy: -12.784
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: 2
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -164.517149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.517149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.875507 (E_RNA)
where:
Base-Base interactions energy: -110.502
where: short stacking energy: -41.241
Base-Backbone interact. energy: -0.740
local terms energy: -56.276803
where:
bonds (distance) C4'-P energy: -7.026
bonds (distance) P-C4' energy: -17.528
flat angles C4'-P-C4' energy: -17.032
flat angles P-C4'-P energy: -4.417
tors. eta vs tors. theta energy: -10.273
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -157.890954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.890954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.986114 (E_RNA)
where:
Base-Base interactions energy: -107.359
where: short stacking energy: -40.504
Base-Backbone interact. energy: -0.240
local terms energy: -51.732624
where:
bonds (distance) C4'-P energy: -14.240
bonds (distance) P-C4' energy: -11.491
flat angles C4'-P-C4' energy: -13.907
flat angles P-C4'-P energy: -5.980
tors. eta vs tors. theta energy: -6.114
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -176.370935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.370935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.202802 (E_RNA)
where:
Base-Base interactions energy: -115.509
where: short stacking energy: -47.080
Base-Backbone interact. energy: 0.690
local terms energy: -66.383575
where:
bonds (distance) C4'-P energy: -13.942
bonds (distance) P-C4' energy: -19.972
flat angles C4'-P-C4' energy: -11.797
flat angles P-C4'-P energy: -5.465
tors. eta vs tors. theta energy: -15.208
Dist. restrs. and SS energy: 4.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -96.571279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.571279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.142675 (E_RNA)
where:
Base-Base interactions energy: -67.824
where: short stacking energy: -20.251
Base-Backbone interact. energy: -0.942
local terms energy: -36.376895
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -10.048
flat angles C4'-P-C4' energy: -7.052
flat angles P-C4'-P energy: -5.915
tors. eta vs tors. theta energy: 2.955
Dist. restrs. and SS energy: 8.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -226.435684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.435684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.977867 (E_RNA)
where:
Base-Base interactions energy: -151.115
where: short stacking energy: -66.862
Base-Backbone interact. energy: -0.278
local terms energy: -75.585537
where:
bonds (distance) C4'-P energy: -15.189
bonds (distance) P-C4' energy: -16.214
flat angles C4'-P-C4' energy: -16.583
flat angles P-C4'-P energy: -10.385
tors. eta vs tors. theta energy: -17.215
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: 2, replica: 6
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -223.311316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.311316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.420357 (E_RNA)
where:
Base-Base interactions energy: -149.790
where: short stacking energy: -61.269
Base-Backbone interact. energy: -0.745
local terms energy: -73.271580
where:
bonds (distance) C4'-P energy: -13.101
bonds (distance) P-C4' energy: -17.297
flat angles C4'-P-C4' energy: -15.702
flat angles P-C4'-P energy: -9.523
tors. eta vs tors. theta energy: -17.649
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -210.075544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.075544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.268524 (E_RNA)
where:
Base-Base interactions energy: -136.041
where: short stacking energy: -54.499
Base-Backbone interact. energy: -1.792
local terms energy: -72.435076
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -17.188
flat angles C4'-P-C4' energy: -13.831
flat angles P-C4'-P energy: -11.247
tors. eta vs tors. theta energy: -12.585
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: 4
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -203.276564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.276564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.527825 (E_RNA)
where:
Base-Base interactions energy: -126.161
where: short stacking energy: -47.289
Base-Backbone interact. energy: -0.968
local terms energy: -76.399173
where:
bonds (distance) C4'-P energy: -18.372
bonds (distance) P-C4' energy: -16.241
flat angles C4'-P-C4' energy: -17.034
flat angles P-C4'-P energy: -11.817
tors. eta vs tors. theta energy: -12.936
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: 5, replica: 2
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -159.059064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.059064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.400347 (E_RNA)
where:
Base-Base interactions energy: -102.790
where: short stacking energy: -25.118
Base-Backbone interact. energy: -0.889
local terms energy: -56.720862
where:
bonds (distance) C4'-P energy: -12.563
bonds (distance) P-C4' energy: -17.968
flat angles C4'-P-C4' energy: -10.369
flat angles P-C4'-P energy: -10.794
tors. eta vs tors. theta energy: -5.027
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -187.422842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.422842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.336973 (E_RNA)
where:
Base-Base interactions energy: -123.990
where: short stacking energy: -46.529
Base-Backbone interact. energy: -0.076
local terms energy: -67.271451
where:
bonds (distance) C4'-P energy: -11.607
bonds (distance) P-C4' energy: -18.411
flat angles C4'-P-C4' energy: -13.653
flat angles P-C4'-P energy: -8.431
tors. eta vs tors. theta energy: -15.170
Dist. restrs. and SS energy: 3.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -141.252531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.252531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.644091 (E_RNA)
where:
Base-Base interactions energy: -97.197
where: short stacking energy: -32.348
Base-Backbone interact. energy: -0.171
local terms energy: -47.125841
where:
bonds (distance) C4'-P energy: -17.538
bonds (distance) P-C4' energy: -13.395
flat angles C4'-P-C4' energy: -5.046
flat angles P-C4'-P energy: -5.300
tors. eta vs tors. theta energy: -5.846
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -104.801904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.801904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.330632 (E_RNA)
where:
Base-Base interactions energy: -63.157
where: short stacking energy: -22.990
Base-Backbone interact. energy: 0.291
local terms energy: -50.464061
where:
bonds (distance) C4'-P energy: -10.317
bonds (distance) P-C4' energy: -16.362
flat angles C4'-P-C4' energy: -14.808
flat angles P-C4'-P energy: -3.073
tors. eta vs tors. theta energy: -5.905
Dist. restrs. and SS energy: 8.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -225.017852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.017852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.070659 (E_RNA)
where:
Base-Base interactions energy: -153.829
where: short stacking energy: -59.316
Base-Backbone interact. energy: -0.255
local terms energy: -71.602117
where:
bonds (distance) C4'-P energy: -16.520
bonds (distance) P-C4' energy: -16.688
flat angles C4'-P-C4' energy: -14.804
flat angles P-C4'-P energy: -10.584
tors. eta vs tors. theta energy: -13.006
Dist. restrs. and SS energy: 0.053 (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: 1
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -228.653897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.653897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.943666 (E_RNA)
where:
Base-Base interactions energy: -151.516
where: short stacking energy: -64.508
Base-Backbone interact. energy: -0.275
local terms energy: -78.400385
where:
bonds (distance) C4'-P energy: -13.386
bonds (distance) P-C4' energy: -18.168
flat angles C4'-P-C4' energy: -17.570
flat angles P-C4'-P energy: -13.058
tors. eta vs tors. theta energy: -16.219
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -203.860371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.860371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.170803 (E_RNA)
where:
Base-Base interactions energy: -131.149
where: short stacking energy: -50.093
Base-Backbone interact. energy: -1.020
local terms energy: -72.001554
where:
bonds (distance) C4'-P energy: -19.133
bonds (distance) P-C4' energy: -16.731
flat angles C4'-P-C4' energy: -14.698
flat angles P-C4'-P energy: -10.662
tors. eta vs tors. theta energy: -10.777
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: 5
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -199.679599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.679599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.278416 (E_RNA)
where:
Base-Base interactions energy: -131.350
where: short stacking energy: -44.544
Base-Backbone interact. energy: -1.485
local terms energy: -68.127329
where:
bonds (distance) C4'-P energy: -15.353
bonds (distance) P-C4' energy: -19.161
flat angles C4'-P-C4' energy: -16.187
flat angles P-C4'-P energy: -7.664
tors. eta vs tors. theta energy: -9.762
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -181.275513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.275513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.228359 (E_RNA)
where:
Base-Base interactions energy: -114.683
where: short stacking energy: -53.099
Base-Backbone interact. energy: -0.551
local terms energy: -67.994808
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -10.605
flat angles C4'-P-C4' energy: -14.934
flat angles P-C4'-P energy: -8.391
tors. eta vs tors. theta energy: -17.752
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -157.305971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.305971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.932118 (E_RNA)
where:
Base-Base interactions energy: -108.130
where: short stacking energy: -37.280
Base-Backbone interact. energy: -0.321
local terms energy: -59.487662
where:
bonds (distance) C4'-P energy: -14.720
bonds (distance) P-C4' energy: -15.120
flat angles C4'-P-C4' energy: -14.583
flat angles P-C4'-P energy: -8.657
tors. eta vs tors. theta energy: -6.409
Dist. restrs. and SS energy: 9.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -144.227946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.227946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.532210 (E_RNA)
where:
Base-Base interactions energy: -91.583
where: short stacking energy: -27.319
Base-Backbone interact. energy: 0.613
local terms energy: -56.562227
where:
bonds (distance) C4'-P energy: -14.363
bonds (distance) P-C4' energy: -16.155
flat angles C4'-P-C4' energy: -11.418
flat angles P-C4'-P energy: -10.233
tors. eta vs tors. theta energy: -4.393
Dist. restrs. and SS energy: 3.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -115.794218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.794218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.055031 (E_RNA)
where:
Base-Base interactions energy: -74.926
where: short stacking energy: -21.692
Base-Backbone interact. energy: 2.318
local terms energy: -50.446785
where:
bonds (distance) C4'-P energy: -15.763
bonds (distance) P-C4' energy: -15.744
flat angles C4'-P-C4' energy: -13.066
flat angles P-C4'-P energy: -2.696
tors. eta vs tors. theta energy: -3.178
Dist. restrs. and SS energy: 7.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -225.603946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.603946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.680652 (E_RNA)
where:
Base-Base interactions energy: -152.178
where: short stacking energy: -61.918
Base-Backbone interact. energy: -1.210
local terms energy: -73.603196
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -17.840
flat angles C4'-P-C4' energy: -17.537
flat angles P-C4'-P energy: -11.686
tors. eta vs tors. theta energy: -13.067
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -238.422862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.422862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.207039 (E_RNA)
where:
Base-Base interactions energy: -151.721
where: short stacking energy: -69.753
Base-Backbone interact. energy: -0.313
local terms energy: -87.172374
where:
bonds (distance) C4'-P energy: -16.085
bonds (distance) P-C4' energy: -21.758
flat angles C4'-P-C4' energy: -19.096
flat angles P-C4'-P energy: -9.033
tors. eta vs tors. theta energy: -21.200
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -206.745937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.745937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.119828 (E_RNA)
where:
Base-Base interactions energy: -142.849
where: short stacking energy: -50.654
Base-Backbone interact. energy: 0.051
local terms energy: -64.322474
where:
bonds (distance) C4'-P energy: -15.293
bonds (distance) P-C4' energy: -15.410
flat angles C4'-P-C4' energy: -11.928
flat angles P-C4'-P energy: -9.762
tors. eta vs tors. theta energy: -11.929
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -200.998025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.998025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.119566 (E_RNA)
where:
Base-Base interactions energy: -135.998
where: short stacking energy: -51.431
Base-Backbone interact. energy: 0.100
local terms energy: -65.221564
where:
bonds (distance) C4'-P energy: -8.759
bonds (distance) P-C4' energy: -14.264
flat angles C4'-P-C4' energy: -15.468
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -13.900
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: 379
Temperature: 1.157143
Total energy: -186.775822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.775822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.946204 (E_RNA)
where:
Base-Base interactions energy: -130.823
where: short stacking energy: -46.955
Base-Backbone interact. energy: -0.591
local terms energy: -58.532371
where:
bonds (distance) C4'-P energy: -12.012
bonds (distance) P-C4' energy: -18.669
flat angles C4'-P-C4' energy: -13.700
flat angles P-C4'-P energy: 1.888
tors. eta vs tors. theta energy: -16.039
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -145.794631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.794631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.163053 (E_RNA)
where:
Base-Base interactions energy: -90.356
where: short stacking energy: -37.520
Base-Backbone interact. energy: 2.120
local terms energy: -59.926519
where:
bonds (distance) C4'-P energy: -12.844
bonds (distance) P-C4' energy: -18.185
flat angles C4'-P-C4' energy: -10.434
flat angles P-C4'-P energy: -11.866
tors. eta vs tors. theta energy: -6.597
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -146.659636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.659636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.425654 (E_RNA)
where:
Base-Base interactions energy: -95.592
where: short stacking energy: -36.480
Base-Backbone interact. energy: -0.564
local terms energy: -54.749272
where:
bonds (distance) C4'-P energy: -16.054
bonds (distance) P-C4' energy: -11.019
flat angles C4'-P-C4' energy: -9.674
flat angles P-C4'-P energy: -8.639
tors. eta vs tors. theta energy: -9.363
Dist. restrs. and SS energy: 2.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -116.956902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.956902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.428634 (E_RNA)
where:
Base-Base interactions energy: -77.275
where: short stacking energy: -22.951
Base-Backbone interact. energy: -0.166
local terms energy: -44.987498
where:
bonds (distance) C4'-P energy: -10.596
bonds (distance) P-C4' energy: -14.287
flat angles C4'-P-C4' energy: -5.244
flat angles P-C4'-P energy: -10.032
tors. eta vs tors. theta energy: -4.828
Dist. restrs. and SS energy: 5.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -240.448036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.448036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.660971 (E_RNA)
where:
Base-Base interactions energy: -154.456
where: short stacking energy: -67.941
Base-Backbone interact. energy: -0.581
local terms energy: -85.624186
where:
bonds (distance) C4'-P energy: -17.224
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -18.014
flat angles P-C4'-P energy: -11.788
tors. eta vs tors. theta energy: -22.228
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -219.232930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.232930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.376916 (E_RNA)
where:
Base-Base interactions energy: -144.131
where: short stacking energy: -58.318
Base-Backbone interact. energy: -0.752
local terms energy: -75.989606
where:
bonds (distance) C4'-P energy: -15.855
bonds (distance) P-C4' energy: -20.373
flat angles C4'-P-C4' energy: -15.911
flat angles P-C4'-P energy: -10.612
tors. eta vs tors. theta energy: -13.239
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -216.927910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.927910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.169982 (E_RNA)
where:
Base-Base interactions energy: -137.158
where: short stacking energy: -56.078
Base-Backbone interact. energy: -1.433
local terms energy: -78.579168
where:
bonds (distance) C4'-P energy: -15.250
bonds (distance) P-C4' energy: -18.722
flat angles C4'-P-C4' energy: -18.300
flat angles P-C4'-P energy: -11.408
tors. eta vs tors. theta energy: -14.900
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -208.005710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.005710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.270350 (E_RNA)
where:
Base-Base interactions energy: -133.731
where: short stacking energy: -50.471
Base-Backbone interact. energy: -1.028
local terms energy: -73.511275
where:
bonds (distance) C4'-P energy: -18.789
bonds (distance) P-C4' energy: -15.769
flat angles C4'-P-C4' energy: -15.255
flat angles P-C4'-P energy: -10.936
tors. eta vs tors. theta energy: -12.762
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -184.992154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.992154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.186859 (E_RNA)
where:
Base-Base interactions energy: -127.252
where: short stacking energy: -60.420
Base-Backbone interact. energy: -0.187
local terms energy: -59.747355
where:
bonds (distance) C4'-P energy: -18.186
bonds (distance) P-C4' energy: -12.487
flat angles C4'-P-C4' energy: -15.185
flat angles P-C4'-P energy: -1.703
tors. eta vs tors. theta energy: -12.187
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -190.507911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.507911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.109853 (E_RNA)
where:
Base-Base interactions energy: -127.297
where: short stacking energy: -52.600
Base-Backbone interact. energy: -0.085
local terms energy: -64.727877
where:
bonds (distance) C4'-P energy: -14.432
bonds (distance) P-C4' energy: -14.287
flat angles C4'-P-C4' energy: -13.952
flat angles P-C4'-P energy: -6.610
tors. eta vs tors. theta energy: -15.448
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -143.806422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.806422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.832037 (E_RNA)
where:
Base-Base interactions energy: -80.135
where: short stacking energy: -32.358
Base-Backbone interact. energy: 0.130
local terms energy: -67.827145
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -19.083
flat angles C4'-P-C4' energy: -12.064
flat angles P-C4'-P energy: -7.590
tors. eta vs tors. theta energy: -12.756
Dist. restrs. and SS energy: 4.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -106.439325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.439325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.199336 (E_RNA)
where:
Base-Base interactions energy: -70.016
where: short stacking energy: -15.083
Base-Backbone interact. energy: -0.088
local terms energy: -43.437676
where:
bonds (distance) C4'-P energy: -15.578
bonds (distance) P-C4' energy: -15.451
flat angles C4'-P-C4' energy: -7.625
flat angles P-C4'-P energy: -6.018
tors. eta vs tors. theta energy: 1.234
Dist. restrs. and SS energy: 6.760 (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: 1
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -241.381054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.381054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.491155 (E_RNA)
where:
Base-Base interactions energy: -155.033
where: short stacking energy: -74.175
Base-Backbone interact. energy: -0.354
local terms energy: -86.104381
where:
bonds (distance) C4'-P energy: -16.634
bonds (distance) P-C4' energy: -17.246
flat angles C4'-P-C4' energy: -19.267
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -20.573
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: 381
Temperature: 0.964286
Total energy: -212.408976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.408976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.616851 (E_RNA)
where:
Base-Base interactions energy: -140.112
where: short stacking energy: -57.542
Base-Backbone interact. energy: -2.522
local terms energy: -69.983136
where:
bonds (distance) C4'-P energy: -12.336
bonds (distance) P-C4' energy: -16.773
flat angles C4'-P-C4' energy: -16.568
flat angles P-C4'-P energy: -9.327
tors. eta vs tors. theta energy: -14.979
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -226.102769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.102769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.335124 (E_RNA)
where:
Base-Base interactions energy: -151.713
where: short stacking energy: -68.894
Base-Backbone interact. energy: -0.646
local terms energy: -74.665489
where:
bonds (distance) C4'-P energy: -16.090
bonds (distance) P-C4' energy: -17.596
flat angles C4'-P-C4' energy: -18.842
flat angles P-C4'-P energy: -8.237
tors. eta vs tors. theta energy: -13.900
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -179.067105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.067105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.459767 (E_RNA)
where:
Base-Base interactions energy: -116.644
where: short stacking energy: -44.968
Base-Backbone interact. energy: -0.245
local terms energy: -65.570703
where:
bonds (distance) C4'-P energy: -7.527
bonds (distance) P-C4' energy: -17.746
flat angles C4'-P-C4' energy: -16.997
flat angles P-C4'-P energy: -6.881
tors. eta vs tors. theta energy: -16.420
Dist. restrs. and SS energy: 3.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -197.131122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.131122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.971774 (E_RNA)
where:
Base-Base interactions energy: -131.688
where: short stacking energy: -49.516
Base-Backbone interact. energy: -0.914
local terms energy: -65.369636
where:
bonds (distance) C4'-P energy: -16.595
bonds (distance) P-C4' energy: -17.386
flat angles C4'-P-C4' energy: -15.842
flat angles P-C4'-P energy: -8.593
tors. eta vs tors. theta energy: -6.954
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -175.352621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.352621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.485994 (E_RNA)
where:
Base-Base interactions energy: -120.356
where: short stacking energy: -39.551
Base-Backbone interact. energy: -0.114
local terms energy: -59.016833
where:
bonds (distance) C4'-P energy: -19.104
bonds (distance) P-C4' energy: -14.508
flat angles C4'-P-C4' energy: -5.897
flat angles P-C4'-P energy: -4.184
tors. eta vs tors. theta energy: -15.323
Dist. restrs. and SS energy: 4.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -143.917317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.917317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.534244 (E_RNA)
where:
Base-Base interactions energy: -80.996
where: short stacking energy: -27.089
Base-Backbone interact. energy: -0.446
local terms energy: -69.019747
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -18.275
flat angles C4'-P-C4' energy: -15.021
flat angles P-C4'-P energy: -9.239
tors. eta vs tors. theta energy: -9.435
Dist. restrs. and SS energy: 4.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -107.862860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.862860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.776384 (E_RNA)
where:
Base-Base interactions energy: -63.267
where: short stacking energy: -28.240
Base-Backbone interact. energy: 0.783
local terms energy: -59.293023
where:
bonds (distance) C4'-P energy: -11.755
bonds (distance) P-C4' energy: -16.833
flat angles C4'-P-C4' energy: -18.048
flat angles P-C4'-P energy: -10.693
tors. eta vs tors. theta energy: -1.964
Dist. restrs. and SS energy: 13.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -245.538583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.538583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.946084 (E_RNA)
where:
Base-Base interactions energy: -151.175
where: short stacking energy: -60.688
Base-Backbone interact. energy: -0.275
local terms energy: -95.285588
where:
bonds (distance) C4'-P energy: -20.375
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -20.018
flat angles P-C4'-P energy: -14.027
tors. eta vs tors. theta energy: -19.834
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -206.191645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.191645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.948324 (E_RNA)
where:
Base-Base interactions energy: -130.186
where: short stacking energy: -48.853
Base-Backbone interact. energy: -1.212
local terms energy: -76.457400
where:
bonds (distance) C4'-P energy: -16.549
bonds (distance) P-C4' energy: -18.660
flat angles C4'-P-C4' energy: -17.318
flat angles P-C4'-P energy: -13.187
tors. eta vs tors. theta energy: -10.743
Dist. restrs. and SS energy: 0.757 (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: 6
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -205.640772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.640772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.176093 (E_RNA)
where:
Base-Base interactions energy: -133.506
where: short stacking energy: -54.270
Base-Backbone interact. energy: -0.261
local terms energy: -73.738735
where:
bonds (distance) C4'-P energy: -19.274
bonds (distance) P-C4' energy: -12.315
flat angles C4'-P-C4' energy: -15.686
flat angles P-C4'-P energy: -11.408
tors. eta vs tors. theta energy: -15.055
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -189.152631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.152631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.487621 (E_RNA)
where:
Base-Base interactions energy: -126.827
where: short stacking energy: -60.413
Base-Backbone interact. energy: -0.056
local terms energy: -65.604990
where:
bonds (distance) C4'-P energy: -15.826
bonds (distance) P-C4' energy: -9.819
flat angles C4'-P-C4' energy: -12.902
flat angles P-C4'-P energy: -7.134
tors. eta vs tors. theta energy: -19.923
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: 5, replica: 4
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -200.619886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.619886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.486365 (E_RNA)
where:
Base-Base interactions energy: -134.489
where: short stacking energy: -57.567
Base-Backbone interact. energy: -1.361
local terms energy: -65.636402
where:
bonds (distance) C4'-P energy: -15.480
bonds (distance) P-C4' energy: -15.065
flat angles C4'-P-C4' energy: -16.942
flat angles P-C4'-P energy: -8.806
tors. eta vs tors. theta energy: -9.344
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -167.668958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.668958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.910202 (E_RNA)
where:
Base-Base interactions energy: -114.316
where: short stacking energy: -48.103
Base-Backbone interact. energy: -0.137
local terms energy: -58.457362
where:
bonds (distance) C4'-P energy: -13.972
bonds (distance) P-C4' energy: -4.501
flat angles C4'-P-C4' energy: -15.898
flat angles P-C4'-P energy: -11.887
tors. eta vs tors. theta energy: -12.199
Dist. restrs. and SS energy: 5.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -160.055580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.055580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.887946 (E_RNA)
where:
Base-Base interactions energy: -99.506
where: short stacking energy: -40.001
Base-Backbone interact. energy: 1.165
local terms energy: -64.746193
where:
bonds (distance) C4'-P energy: -8.874
bonds (distance) P-C4' energy: -14.359
flat angles C4'-P-C4' energy: -20.054
flat angles P-C4'-P energy: -10.266
tors. eta vs tors. theta energy: -11.193
Dist. restrs. and SS energy: 2.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -93.315611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.315611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.725607 (E_RNA)
where:
Base-Base interactions energy: -47.020
where: short stacking energy: -7.239
Base-Backbone interact. energy: -0.134
local terms energy: -51.571440
where:
bonds (distance) C4'-P energy: -11.914
bonds (distance) P-C4' energy: -17.185
flat angles C4'-P-C4' energy: -13.706
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: 2.517
Dist. restrs. and SS energy: 5.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -241.426066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.426066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.564036 (E_RNA)
where:
Base-Base interactions energy: -157.930
where: short stacking energy: -68.362
Base-Backbone interact. energy: 0.303
local terms energy: -84.716760
where:
bonds (distance) C4'-P energy: -16.505
bonds (distance) P-C4' energy: -16.803
flat angles C4'-P-C4' energy: -13.812
flat angles P-C4'-P energy: -16.035
tors. eta vs tors. theta energy: -21.563
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -218.328993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.328993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.627548 (E_RNA)
where:
Base-Base interactions energy: -148.403
where: short stacking energy: -64.641
Base-Backbone interact. energy: -0.538
local terms energy: -69.776636
where:
bonds (distance) C4'-P energy: -9.885
bonds (distance) P-C4' energy: -13.988
flat angles C4'-P-C4' energy: -19.523
flat angles P-C4'-P energy: -6.869
tors. eta vs tors. theta energy: -19.513
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -209.576406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.576406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.645010 (E_RNA)
where:
Base-Base interactions energy: -136.969
where: short stacking energy: -46.635
Base-Backbone interact. energy: -2.605
local terms energy: -71.488854
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -17.797
flat angles C4'-P-C4' energy: -12.880
flat angles P-C4'-P energy: -11.368
tors. eta vs tors. theta energy: -13.776
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -198.797381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.797381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.172118 (E_RNA)
where:
Base-Base interactions energy: -126.748
where: short stacking energy: -48.869
Base-Backbone interact. energy: -1.565
local terms energy: -71.197453
where:
bonds (distance) C4'-P energy: -16.550
bonds (distance) P-C4' energy: -17.502
flat angles C4'-P-C4' energy: -11.739
flat angles P-C4'-P energy: -12.218
tors. eta vs tors. theta energy: -13.188
Dist. restrs. and SS energy: 0.375 (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: 7
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -185.151409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.151409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.729964 (E_RNA)
where:
Base-Base interactions energy: -128.304
where: short stacking energy: -60.910
Base-Backbone interact. energy: -0.239
local terms energy: -62.371105
where:
bonds (distance) C4'-P energy: -16.831
bonds (distance) P-C4' energy: -14.194
flat angles C4'-P-C4' energy: -7.563
flat angles P-C4'-P energy: -4.967
tors. eta vs tors. theta energy: -18.815
Dist. restrs. and SS energy: 5.579 (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: 383
Temperature: 1.221429
Total energy: -168.836457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.836457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.921897 (E_RNA)
where:
Base-Base interactions energy: -106.701
where: short stacking energy: -22.782
Base-Backbone interact. energy: -0.717
local terms energy: -64.881700
where:
bonds (distance) C4'-P energy: -19.282
bonds (distance) P-C4' energy: -16.069
flat angles C4'-P-C4' energy: -13.262
flat angles P-C4'-P energy: -10.933
tors. eta vs tors. theta energy: -5.336
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -167.121088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.121088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.982961 (E_RNA)
where:
Base-Base interactions energy: -119.442
where: short stacking energy: -46.977
Base-Backbone interact. energy: 0.019
local terms energy: -51.560027
where:
bonds (distance) C4'-P energy: -10.059
bonds (distance) P-C4' energy: -10.383
flat angles C4'-P-C4' energy: -12.671
flat angles P-C4'-P energy: -5.897
tors. eta vs tors. theta energy: -12.548
Dist. restrs. and SS energy: 3.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -103.923979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.923979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.998783 (E_RNA)
where:
Base-Base interactions energy: -74.608
where: short stacking energy: -21.383
Base-Backbone interact. energy: -0.098
local terms energy: -38.292291
where:
bonds (distance) C4'-P energy: -5.318
bonds (distance) P-C4' energy: -14.886
flat angles C4'-P-C4' energy: -11.032
flat angles P-C4'-P energy: -5.755
tors. eta vs tors. theta energy: -1.301
Dist. restrs. and SS energy: 9.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -245.820026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.820026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.862792 (E_RNA)
where:
Base-Base interactions energy: -162.697
where: short stacking energy: -75.305
Base-Backbone interact. energy: 0.712
local terms energy: -84.821985
where:
bonds (distance) C4'-P energy: -17.166
bonds (distance) P-C4' energy: -19.594
flat angles C4'-P-C4' energy: -17.656
flat angles P-C4'-P energy: -10.914
tors. eta vs tors. theta energy: -19.492
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -229.817095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.817095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.309093 (E_RNA)
where:
Base-Base interactions energy: -154.797
where: short stacking energy: -64.615
Base-Backbone interact. energy: -0.352
local terms energy: -75.831870
where:
bonds (distance) C4'-P energy: -14.885
bonds (distance) P-C4' energy: -17.612
flat angles C4'-P-C4' energy: -13.224
flat angles P-C4'-P energy: -11.889
tors. eta vs tors. theta energy: -18.222
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -202.665852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.665852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.971210 (E_RNA)
where:
Base-Base interactions energy: -132.171
where: short stacking energy: -49.516
Base-Backbone interact. energy: -1.679
local terms energy: -71.085312
where:
bonds (distance) C4'-P energy: -16.212
bonds (distance) P-C4' energy: -14.508
flat angles C4'-P-C4' energy: -17.248
flat angles P-C4'-P energy: -11.288
tors. eta vs tors. theta energy: -11.830
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -200.649410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.649410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.414287 (E_RNA)
where:
Base-Base interactions energy: -133.510
where: short stacking energy: -47.623
Base-Backbone interact. energy: -1.373
local terms energy: -66.531180
where:
bonds (distance) C4'-P energy: -11.951
bonds (distance) P-C4' energy: -17.693
flat angles C4'-P-C4' energy: -14.957
flat angles P-C4'-P energy: -9.606
tors. eta vs tors. theta energy: -12.324
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -155.007954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.007954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.418586 (E_RNA)
where:
Base-Base interactions energy: -101.293
where: short stacking energy: -40.118
Base-Backbone interact. energy: 0.098
local terms energy: -57.223272
where:
bonds (distance) C4'-P energy: -11.363
bonds (distance) P-C4' energy: -14.129
flat angles C4'-P-C4' energy: -17.038
flat angles P-C4'-P energy: -11.431
tors. eta vs tors. theta energy: -3.262
Dist. restrs. and SS energy: 3.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -167.981295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.981295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.339205 (E_RNA)
where:
Base-Base interactions energy: -110.012
where: short stacking energy: -51.010
Base-Backbone interact. energy: 0.105
local terms energy: -62.546508
where:
bonds (distance) C4'-P energy: -8.314
bonds (distance) P-C4' energy: -17.302
flat angles C4'-P-C4' energy: -14.742
flat angles P-C4'-P energy: -9.410
tors. eta vs tors. theta energy: -12.779
Dist. restrs. and SS energy: 3.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -142.228090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.228090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.073750 (E_RNA)
where:
Base-Base interactions energy: -92.646
where: short stacking energy: -35.153
Base-Backbone interact. energy: -0.132
local terms energy: -54.296340
where:
bonds (distance) C4'-P energy: -13.622
bonds (distance) P-C4' energy: -16.106
flat angles C4'-P-C4' energy: -10.168
flat angles P-C4'-P energy: -5.020
tors. eta vs tors. theta energy: -9.381
Dist. restrs. and SS energy: 4.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -100.315840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.315840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.855758 (E_RNA)
where:
Base-Base interactions energy: -53.149
where: short stacking energy: -27.798
Base-Backbone interact. energy: -1.459
local terms energy: -53.248031
where:
bonds (distance) C4'-P energy: -16.816
bonds (distance) P-C4' energy: -16.266
flat angles C4'-P-C4' energy: -13.110
flat angles P-C4'-P energy: -8.199
tors. eta vs tors. theta energy: 1.143
Dist. restrs. and SS energy: 7.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -242.925668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.925668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.995239 (E_RNA)
where:
Base-Base interactions energy: -158.601
where: short stacking energy: -74.520
Base-Backbone interact. energy: -0.297
local terms energy: -84.391574
where:
bonds (distance) C4'-P energy: -16.380
bonds (distance) P-C4' energy: -16.765
flat angles C4'-P-C4' energy: -18.834
flat angles P-C4'-P energy: -13.593
tors. eta vs tors. theta energy: -18.819
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -207.362904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.362904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.862243 (E_RNA)
where:
Base-Base interactions energy: -139.412
where: short stacking energy: -49.642
Base-Backbone interact. energy: -0.275
local terms energy: -69.558321
where:
bonds (distance) C4'-P energy: -13.295
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -12.542
flat angles P-C4'-P energy: -10.788
tors. eta vs tors. theta energy: -15.087
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -221.911026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.911026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.241916 (E_RNA)
where:
Base-Base interactions energy: -149.298
where: short stacking energy: -63.595
Base-Backbone interact. energy: -0.481
local terms energy: -73.607409
where:
bonds (distance) C4'-P energy: -13.557
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -13.919
flat angles P-C4'-P energy: -11.674
tors. eta vs tors. theta energy: -16.483
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -145.333266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.333266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.375467 (E_RNA)
where:
Base-Base interactions energy: -99.914
where: short stacking energy: -35.989
Base-Backbone interact. energy: 0.778
local terms energy: -52.930498
where:
bonds (distance) C4'-P energy: -7.695
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -12.722
flat angles P-C4'-P energy: -9.205
tors. eta vs tors. theta energy: -4.658
Dist. restrs. and SS energy: 5.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -196.342931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.342931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.446633 (E_RNA)
where:
Base-Base interactions energy: -127.143
where: short stacking energy: -46.192
Base-Backbone interact. energy: -1.394
local terms energy: -68.128687
where:
bonds (distance) C4'-P energy: -13.475
bonds (distance) P-C4' energy: -18.329
flat angles C4'-P-C4' energy: -16.751
flat angles P-C4'-P energy: -8.490
tors. eta vs tors. theta energy: -11.084
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -173.497038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.497038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.708449 (E_RNA)
where:
Base-Base interactions energy: -119.333
where: short stacking energy: -50.952
Base-Backbone interact. energy: -0.693
local terms energy: -56.777411
where:
bonds (distance) C4'-P energy: -9.163
bonds (distance) P-C4' energy: -16.171
flat angles C4'-P-C4' energy: -10.955
flat angles P-C4'-P energy: -8.948
tors. eta vs tors. theta energy: -11.540
Dist. restrs. and SS energy: 3.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -161.161525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.161525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.239945 (E_RNA)
where:
Base-Base interactions energy: -102.218
where: short stacking energy: -47.640
Base-Backbone interact. energy: -0.793
local terms energy: -62.229270
where:
bonds (distance) C4'-P energy: -12.095
bonds (distance) P-C4' energy: -12.949
flat angles C4'-P-C4' energy: -12.732
flat angles P-C4'-P energy: -10.266
tors. eta vs tors. theta energy: -14.187
Dist. restrs. and SS energy: 4.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -99.384203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.384203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.082782 (E_RNA)
where:
Base-Base interactions energy: -58.298
where: short stacking energy: -12.486
Base-Backbone interact. energy: -0.675
local terms energy: -49.109488
where:
bonds (distance) C4'-P energy: -12.295
bonds (distance) P-C4' energy: -11.359
flat angles C4'-P-C4' energy: -9.834
flat angles P-C4'-P energy: -9.505
tors. eta vs tors. theta energy: -6.116
Dist. restrs. and SS energy: 8.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -233.326521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.326521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.790676 (E_RNA)
where:
Base-Base interactions energy: -153.932
where: short stacking energy: -68.935
Base-Backbone interact. energy: -0.291
local terms energy: -79.756968
where:
bonds (distance) C4'-P energy: -18.438
bonds (distance) P-C4' energy: -14.196
flat angles C4'-P-C4' energy: -17.478
flat angles P-C4'-P energy: -8.622
tors. eta vs tors. theta energy: -21.023
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -199.099323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.099323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.528359 (E_RNA)
where:
Base-Base interactions energy: -138.060
where: short stacking energy: -53.121
Base-Backbone interact. energy: 0.172
local terms energy: -61.810906
where:
bonds (distance) C4'-P energy: -10.463
bonds (distance) P-C4' energy: -17.075
flat angles C4'-P-C4' energy: -11.509
flat angles P-C4'-P energy: -10.487
tors. eta vs tors. theta energy: -12.278
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -204.300341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.300341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.590956 (E_RNA)
where:
Base-Base interactions energy: -131.944
where: short stacking energy: -48.625
Base-Backbone interact. energy: -1.059
local terms energy: -71.588058
where:
bonds (distance) C4'-P energy: -16.008
bonds (distance) P-C4' energy: -17.684
flat angles C4'-P-C4' energy: -15.027
flat angles P-C4'-P energy: -11.379
tors. eta vs tors. theta energy: -11.489
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: 386
Temperature: 1.092857
Total energy: -162.193583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.193583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.653025 (E_RNA)
where:
Base-Base interactions energy: -107.715
where: short stacking energy: -37.406
Base-Backbone interact. energy: -0.416
local terms energy: -56.522225
where:
bonds (distance) C4'-P energy: -13.103
bonds (distance) P-C4' energy: -15.965
flat angles C4'-P-C4' energy: -18.229
flat angles P-C4'-P energy: -7.496
tors. eta vs tors. theta energy: -1.730
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: 5, replica: 4
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -192.768846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.768846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.937284 (E_RNA)
where:
Base-Base interactions energy: -120.808
where: short stacking energy: -47.280
Base-Backbone interact. energy: -0.874
local terms energy: -71.255151
where:
bonds (distance) C4'-P energy: -15.818
bonds (distance) P-C4' energy: -16.805
flat angles C4'-P-C4' energy: -14.316
flat angles P-C4'-P energy: -11.953
tors. eta vs tors. theta energy: -12.363
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -127.828678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.828678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.807844 (E_RNA)
where:
Base-Base interactions energy: -81.129
where: short stacking energy: -18.253
Base-Backbone interact. energy: -1.363
local terms energy: -49.315325
where:
bonds (distance) C4'-P energy: -6.033
bonds (distance) P-C4' energy: -12.534
flat angles C4'-P-C4' energy: -14.953
flat angles P-C4'-P energy: -13.363
tors. eta vs tors. theta energy: -2.432
Dist. restrs. and SS energy: 3.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -163.983740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.983740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.776934 (E_RNA)
where:
Base-Base interactions energy: -113.314
where: short stacking energy: -39.532
Base-Backbone interact. energy: -0.784
local terms energy: -52.678857
where:
bonds (distance) C4'-P energy: -8.272
bonds (distance) P-C4' energy: -11.669
flat angles C4'-P-C4' energy: -9.891
flat angles P-C4'-P energy: -9.693
tors. eta vs tors. theta energy: -13.154
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -101.273767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.273767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.836542 (E_RNA)
where:
Base-Base interactions energy: -64.021
where: short stacking energy: -27.970
Base-Backbone interact. energy: -0.564
local terms energy: -44.252013
where:
bonds (distance) C4'-P energy: -12.940
bonds (distance) P-C4' energy: -14.664
flat angles C4'-P-C4' energy: -10.624
flat angles P-C4'-P energy: -7.409
tors. eta vs tors. theta energy: 1.385
Dist. restrs. and SS energy: 7.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -241.065653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.065653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.256993 (E_RNA)
where:
Base-Base interactions energy: -154.839
where: short stacking energy: -70.088
Base-Backbone interact. energy: -0.119
local terms energy: -86.954963
where:
bonds (distance) C4'-P energy: -17.743
bonds (distance) P-C4' energy: -17.092
flat angles C4'-P-C4' energy: -17.384
flat angles P-C4'-P energy: -15.921
tors. eta vs tors. theta energy: -18.816
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -208.566491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.566491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.053957 (E_RNA)
where:
Base-Base interactions energy: -132.589
where: short stacking energy: -49.475
Base-Backbone interact. energy: -0.776
local terms energy: -75.689255
where:
bonds (distance) C4'-P energy: -17.507
bonds (distance) P-C4' energy: -17.268
flat angles C4'-P-C4' energy: -16.843
flat angles P-C4'-P energy: -9.308
tors. eta vs tors. theta energy: -14.763
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: 3, replica: 6
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -209.459249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.459249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.873187 (E_RNA)
where:
Base-Base interactions energy: -135.680
where: short stacking energy: -57.702
Base-Backbone interact. energy: -0.767
local terms energy: -74.200040
where:
bonds (distance) C4'-P energy: -15.194
bonds (distance) P-C4' energy: -18.023
flat angles C4'-P-C4' energy: -16.650
flat angles P-C4'-P energy: -10.606
tors. eta vs tors. theta energy: -13.726
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -167.117855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.117855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.125514 (E_RNA)
where:
Base-Base interactions energy: -103.726
where: short stacking energy: -40.010
Base-Backbone interact. energy: -1.146
local terms energy: -64.252845
where:
bonds (distance) C4'-P energy: -15.638
bonds (distance) P-C4' energy: -15.532
flat angles C4'-P-C4' energy: -15.135
flat angles P-C4'-P energy: -8.574
tors. eta vs tors. theta energy: -9.374
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -159.394849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.394849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.810073 (E_RNA)
where:
Base-Base interactions energy: -105.532
where: short stacking energy: -29.553
Base-Backbone interact. energy: 0.546
local terms energy: -57.053043
where:
bonds (distance) C4'-P energy: -12.492
bonds (distance) P-C4' energy: -11.774
flat angles C4'-P-C4' energy: -16.997
flat angles P-C4'-P energy: -9.774
tors. eta vs tors. theta energy: -6.016
Dist. restrs. and SS energy: 2.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -146.687408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.687408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.316167 (E_RNA)
where:
Base-Base interactions energy: -99.864
where: short stacking energy: -47.648
Base-Backbone interact. energy: 0.577
local terms energy: -55.029345
where:
bonds (distance) C4'-P energy: -8.205
bonds (distance) P-C4' energy: -11.159
flat angles C4'-P-C4' energy: -14.231
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -10.114
Dist. restrs. and SS energy: 7.629 (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: 7
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -119.676449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.676449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.614384 (E_RNA)
where:
Base-Base interactions energy: -74.249
where: short stacking energy: -26.479
Base-Backbone interact. energy: -0.213
local terms energy: -50.151732
where:
bonds (distance) C4'-P energy: -15.970
bonds (distance) P-C4' energy: -17.064
flat angles C4'-P-C4' energy: -12.582
flat angles P-C4'-P energy: 0.369
tors. eta vs tors. theta energy: -4.905
Dist. restrs. and SS energy: 4.938 (S_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: 387
Temperature: 1.350000
Total energy: -113.904221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.904221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.864334 (E_RNA)
where:
Base-Base interactions energy: -70.388
where: short stacking energy: -21.699
Base-Backbone interact. energy: -0.082
local terms energy: -53.393529
where:
bonds (distance) C4'-P energy: -13.314
bonds (distance) P-C4' energy: -19.634
flat angles C4'-P-C4' energy: -14.897
flat angles P-C4'-P energy: -6.259
tors. eta vs tors. theta energy: 0.711
Dist. restrs. and SS energy: 9.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -236.916234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.916234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.288332 (E_RNA)
where:
Base-Base interactions energy: -158.342
where: short stacking energy: -70.521
Base-Backbone interact. energy: -0.476
local terms energy: -79.616455
where:
bonds (distance) C4'-P energy: -9.758
bonds (distance) P-C4' energy: -19.771
flat angles C4'-P-C4' energy: -18.479
flat angles P-C4'-P energy: -10.614
tors. eta vs tors. theta energy: -20.994
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -216.533516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.533516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.717895 (E_RNA)
where:
Base-Base interactions energy: -143.727
where: short stacking energy: -59.315
Base-Backbone interact. energy: 2.311
local terms energy: -75.595980
where:
bonds (distance) C4'-P energy: -19.522
bonds (distance) P-C4' energy: -16.424
flat angles C4'-P-C4' energy: -11.831
flat angles P-C4'-P energy: -13.593
tors. eta vs tors. theta energy: -14.226
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -216.935381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.935381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.063686 (E_RNA)
where:
Base-Base interactions energy: -141.573
where: short stacking energy: -62.087
Base-Backbone interact. energy: 0.026
local terms energy: -75.516613
where:
bonds (distance) C4'-P energy: -14.088
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -10.207
tors. eta vs tors. theta energy: -12.860
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -191.727215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.727215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.329492 (E_RNA)
where:
Base-Base interactions energy: -122.782
where: short stacking energy: -47.486
Base-Backbone interact. energy: -0.704
local terms energy: -69.843491
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -17.498
flat angles C4'-P-C4' energy: -18.837
flat angles P-C4'-P energy: -6.723
tors. eta vs tors. theta energy: -8.720
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -148.465539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.465539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.684161 (E_RNA)
where:
Base-Base interactions energy: -92.331
where: short stacking energy: -30.847
Base-Backbone interact. energy: -1.329
local terms energy: -59.024689
where:
bonds (distance) C4'-P energy: -12.141
bonds (distance) P-C4' energy: -15.800
flat angles C4'-P-C4' energy: -15.671
flat angles P-C4'-P energy: -9.341
tors. eta vs tors. theta energy: -6.072
Dist. restrs. and SS energy: 4.219 (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: 388
Temperature: 1.221429
Total energy: -147.765760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.765760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.719301 (E_RNA)
where:
Base-Base interactions energy: -112.471
where: short stacking energy: -28.614
Base-Backbone interact. energy: 1.384
local terms energy: -41.632109
where:
bonds (distance) C4'-P energy: -15.021
bonds (distance) P-C4' energy: -20.025
flat angles C4'-P-C4' energy: -8.735
flat angles P-C4'-P energy: 2.783
tors. eta vs tors. theta energy: -0.632
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: 7, replica: 3
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -118.224479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.224479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.203569 (E_RNA)
where:
Base-Base interactions energy: -79.751
where: short stacking energy: -26.190
Base-Backbone interact. energy: -0.241
local terms energy: -46.354704
where:
bonds (distance) C4'-P energy: -15.200
bonds (distance) P-C4' energy: -7.789
flat angles C4'-P-C4' energy: -8.939
flat angles P-C4'-P energy: -11.808
tors. eta vs tors. theta energy: -2.618
Dist. restrs. and SS energy: 7.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -97.520047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.520047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.383417 (E_RNA)
where:
Base-Base interactions energy: -65.208
where: short stacking energy: -24.153
Base-Backbone interact. energy: 0.190
local terms energy: -38.365668
where:
bonds (distance) C4'-P energy: -13.962
bonds (distance) P-C4' energy: -12.456
flat angles C4'-P-C4' energy: -8.994
flat angles P-C4'-P energy: -5.321
tors. eta vs tors. theta energy: 2.367
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: 1
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -229.850790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.850790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.059378 (E_RNA)
where:
Base-Base interactions energy: -147.153
where: short stacking energy: -55.529
Base-Backbone interact. energy: -0.584
local terms energy: -82.552980
where:
bonds (distance) C4'-P energy: -18.110
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -18.745
flat angles P-C4'-P energy: -9.157
tors. eta vs tors. theta energy: -18.615
Dist. restrs. and SS energy: 0.209 (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: 6
=====================================
Write number: 389
Temperature: 0.964286
Total energy: -213.443276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.443276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.700758 (E_RNA)
where:
Base-Base interactions energy: -149.252
where: short stacking energy: -63.980
Base-Backbone interact. energy: -0.881
local terms energy: -64.561311
where:
bonds (distance) C4'-P energy: -14.861
bonds (distance) P-C4' energy: -13.864
flat angles C4'-P-C4' energy: -12.201
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -11.486
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -214.353184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.353184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.018538 (E_RNA)
where:
Base-Base interactions energy: -135.553
where: short stacking energy: -57.751
Base-Backbone interact. energy: -1.257
local terms energy: -78.779296
where:
bonds (distance) C4'-P energy: -17.818
bonds (distance) P-C4' energy: -17.765
flat angles C4'-P-C4' energy: -17.243
flat angles P-C4'-P energy: -8.444
tors. eta vs tors. theta energy: -17.510
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -199.786418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.786418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.899800 (E_RNA)
where:
Base-Base interactions energy: -125.926
where: short stacking energy: -47.594
Base-Backbone interact. energy: -1.274
local terms energy: -73.314235
where:
bonds (distance) C4'-P energy: -17.738
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -10.678
flat angles P-C4'-P energy: -11.757
tors. eta vs tors. theta energy: -12.286
Dist. restrs. and SS energy: 0.113 (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: 2
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -154.186673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.186673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.504125 (E_RNA)
where:
Base-Base interactions energy: -107.393
where: short stacking energy: -34.602
Base-Backbone interact. energy: -1.204
local terms energy: -50.906415
where:
bonds (distance) C4'-P energy: -5.582
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -13.033
flat angles P-C4'-P energy: -9.482
tors. eta vs tors. theta energy: -6.202
Dist. restrs. and SS energy: 5.317 (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: 3
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -131.464473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.464473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.258265 (E_RNA)
where:
Base-Base interactions energy: -78.949
where: short stacking energy: -29.529
Base-Backbone interact. energy: -0.283
local terms energy: -61.025932
where:
bonds (distance) C4'-P energy: -13.611
bonds (distance) P-C4' energy: -17.615
flat angles C4'-P-C4' energy: -9.542
flat angles P-C4'-P energy: -12.302
tors. eta vs tors. theta energy: -7.955
Dist. restrs. and SS energy: 8.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -128.044724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.044724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.015175 (E_RNA)
where:
Base-Base interactions energy: -74.042
where: short stacking energy: -31.905
Base-Backbone interact. energy: -0.575
local terms energy: -61.397501
where:
bonds (distance) C4'-P energy: -8.742
bonds (distance) P-C4' energy: -15.089
flat angles C4'-P-C4' energy: -17.769
flat angles P-C4'-P energy: -11.891
tors. eta vs tors. theta energy: -7.907
Dist. restrs. and SS energy: 7.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -118.142853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.142853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.705008 (E_RNA)
where:
Base-Base interactions energy: -85.608
where: short stacking energy: -20.518
Base-Backbone interact. energy: -1.003
local terms energy: -35.093633
where:
bonds (distance) C4'-P energy: -5.211
bonds (distance) P-C4' energy: -3.131
flat angles C4'-P-C4' energy: -14.552
flat angles P-C4'-P energy: -7.925
tors. eta vs tors. theta energy: -4.274
Dist. restrs. and SS energy: 3.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -229.906246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.906246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.967458 (E_RNA)
where:
Base-Base interactions energy: -153.666
where: short stacking energy: -61.784
Base-Backbone interact. energy: 0.682
local terms energy: -76.997114
where:
bonds (distance) C4'-P energy: -17.427
bonds (distance) P-C4' energy: -15.802
flat angles C4'-P-C4' energy: -12.053
flat angles P-C4'-P energy: -13.112
tors. eta vs tors. theta energy: -18.603
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -208.015142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.015142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.060822 (E_RNA)
where:
Base-Base interactions energy: -138.577
where: short stacking energy: -54.340
Base-Backbone interact. energy: -0.463
local terms energy: -69.363674
where:
bonds (distance) C4'-P energy: -13.726
bonds (distance) P-C4' energy: -16.216
flat angles C4'-P-C4' energy: -13.931
flat angles P-C4'-P energy: -10.796
tors. eta vs tors. theta energy: -14.694
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -218.430849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.430849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.662055 (E_RNA)
where:
Base-Base interactions energy: -136.465
where: short stacking energy: -55.874
Base-Backbone interact. energy: -1.685
local terms energy: -80.511663
where:
bonds (distance) C4'-P energy: -16.095
bonds (distance) P-C4' energy: -18.061
flat angles C4'-P-C4' energy: -15.373
flat angles P-C4'-P energy: -13.417
tors. eta vs tors. theta energy: -17.565
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: 4
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -186.783561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.783561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.237079 (E_RNA)
where:
Base-Base interactions energy: -118.627
where: short stacking energy: -41.488
Base-Backbone interact. energy: -1.177
local terms energy: -67.432695
where:
bonds (distance) C4'-P energy: -14.742
bonds (distance) P-C4' energy: -19.876
flat angles C4'-P-C4' energy: -14.402
flat angles P-C4'-P energy: -7.524
tors. eta vs tors. theta energy: -10.889
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: 390
Temperature: 1.157143
Total energy: -158.800761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.800761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.756210 (E_RNA)
where:
Base-Base interactions energy: -104.114
where: short stacking energy: -32.369
Base-Backbone interact. energy: -0.543
local terms energy: -57.099023
where:
bonds (distance) C4'-P energy: -13.725
bonds (distance) P-C4' energy: -15.645
flat angles C4'-P-C4' energy: -13.710
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -3.961
Dist. restrs. and SS energy: 2.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -128.907666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.907666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.386549 (E_RNA)
where:
Base-Base interactions energy: -76.276
where: short stacking energy: -31.749
Base-Backbone interact. energy: -0.202
local terms energy: -61.908678
where:
bonds (distance) C4'-P energy: -14.008
bonds (distance) P-C4' energy: -15.062
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -7.555
tors. eta vs tors. theta energy: -10.333
Dist. restrs. and SS energy: 9.479 (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: 8
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -169.686136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.686136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.590898 (E_RNA)
where:
Base-Base interactions energy: -104.292
where: short stacking energy: -43.746
Base-Backbone interact. energy: -0.260
local terms energy: -73.667577
where:
bonds (distance) C4'-P energy: -14.794
bonds (distance) P-C4' energy: -14.781
flat angles C4'-P-C4' energy: -18.587
flat angles P-C4'-P energy: -12.023
tors. eta vs tors. theta energy: -13.482
Dist. restrs. and SS energy: 7.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -110.923973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.923973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.266455 (E_RNA)
where:
Base-Base interactions energy: -72.420
where: short stacking energy: -21.558
Base-Backbone interact. energy: 0.109
local terms energy: -40.954613
where:
bonds (distance) C4'-P energy: -13.421
bonds (distance) P-C4' energy: -14.849
flat angles C4'-P-C4' energy: -8.516
flat angles P-C4'-P energy: -6.736
tors. eta vs tors. theta energy: 2.567
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -234.177882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.177882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.656373 (E_RNA)
where:
Base-Base interactions energy: -147.536
where: short stacking energy: -64.564
Base-Backbone interact. energy: -0.149
local terms energy: -86.971885
where:
bonds (distance) C4'-P energy: -18.838
bonds (distance) P-C4' energy: -21.103
flat angles C4'-P-C4' energy: -17.671
flat angles P-C4'-P energy: -11.105
tors. eta vs tors. theta energy: -18.254
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -203.584578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.584578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.129579 (E_RNA)
where:
Base-Base interactions energy: -139.321
where: short stacking energy: -56.948
Base-Backbone interact. energy: -0.602
local terms energy: -67.423494
where:
bonds (distance) C4'-P energy: -15.064
bonds (distance) P-C4' energy: -15.281
flat angles C4'-P-C4' energy: -11.548
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -11.502
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.217 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -204.127741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.127741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.331013 (E_RNA)
where:
Base-Base interactions energy: -134.914
where: short stacking energy: -52.434
Base-Backbone interact. energy: -1.331
local terms energy: -68.148696
where:
bonds (distance) C4'-P energy: -15.170
bonds (distance) P-C4' energy: -11.437
flat angles C4'-P-C4' energy: -18.393
flat angles P-C4'-P energy: -11.587
tors. eta vs tors. theta energy: -11.562
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -198.175328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.175328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.466165 (E_RNA)
where:
Base-Base interactions energy: -124.432
where: short stacking energy: -48.172
Base-Backbone interact. energy: -1.142
local terms energy: -72.900819
where:
bonds (distance) C4'-P energy: -16.590
bonds (distance) P-C4' energy: -19.904
flat angles C4'-P-C4' energy: -13.132
flat angles P-C4'-P energy: -12.022
tors. eta vs tors. theta energy: -11.252
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -158.656696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.656696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.025043 (E_RNA)
where:
Base-Base interactions energy: -115.484
where: short stacking energy: -35.968
Base-Backbone interact. energy: -0.910
local terms energy: -46.631288
where:
bonds (distance) C4'-P energy: -12.444
bonds (distance) P-C4' energy: -13.966
flat angles C4'-P-C4' energy: -10.099
flat angles P-C4'-P energy: -8.458
tors. eta vs tors. theta energy: -1.666
Dist. restrs. and SS energy: 4.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -163.436792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.436792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.473638 (E_RNA)
where:
Base-Base interactions energy: -103.549
where: short stacking energy: -34.495
Base-Backbone interact. energy: -0.384
local terms energy: -65.935040
where:
bonds (distance) C4'-P energy: -15.845
bonds (distance) P-C4' energy: -11.799
flat angles C4'-P-C4' energy: -16.266
flat angles P-C4'-P energy: -9.818
tors. eta vs tors. theta energy: -12.208
Dist. restrs. and SS energy: 6.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -126.710950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.710950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.777648 (E_RNA)
where:
Base-Base interactions energy: -73.715
where: short stacking energy: -20.482
Base-Backbone interact. energy: -0.123
local terms energy: -56.939227
where:
bonds (distance) C4'-P energy: -6.932
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -17.000
flat angles P-C4'-P energy: -8.299
tors. eta vs tors. theta energy: -6.061
Dist. restrs. and SS energy: 4.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -93.298901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.298901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.312182 (E_RNA)
where:
Base-Base interactions energy: -60.633
where: short stacking energy: -20.610
Base-Backbone interact. energy: 0.592
local terms energy: -53.131001
where:
bonds (distance) C4'-P energy: -14.611
bonds (distance) P-C4' energy: -14.492
flat angles C4'-P-C4' energy: -14.085
flat angles P-C4'-P energy: -10.997
tors. eta vs tors. theta energy: 1.054
Dist. restrs. and SS energy: 19.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -235.341279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.341279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.840586 (E_RNA)
where:
Base-Base interactions energy: -157.832
where: short stacking energy: -63.610
Base-Backbone interact. energy: -0.536
local terms energy: -79.442806
where:
bonds (distance) C4'-P energy: -15.184
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -15.617
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: -17.314
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -202.453000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.453000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.708214 (E_RNA)
where:
Base-Base interactions energy: -131.583
where: short stacking energy: -48.243
Base-Backbone interact. energy: -0.096
local terms energy: -73.025038
where:
bonds (distance) C4'-P energy: -13.139
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -13.457
flat angles P-C4'-P energy: -12.767
tors. eta vs tors. theta energy: -12.810
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -202.844794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.844794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.145614 (E_RNA)
where:
Base-Base interactions energy: -133.121
where: short stacking energy: -49.254
Base-Backbone interact. energy: -1.420
local terms energy: -70.268928
where:
bonds (distance) C4'-P energy: -10.821
bonds (distance) P-C4' energy: -13.334
flat angles C4'-P-C4' energy: -16.496
flat angles P-C4'-P energy: -14.385
tors. eta vs tors. theta energy: -15.234
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -183.322387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.322387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.974254 (E_RNA)
where:
Base-Base interactions energy: -123.811
where: short stacking energy: -34.045
Base-Backbone interact. energy: -0.878
local terms energy: -65.056931
where:
bonds (distance) C4'-P energy: -18.018
bonds (distance) P-C4' energy: -16.147
flat angles C4'-P-C4' energy: -6.575
flat angles P-C4'-P energy: -15.447
tors. eta vs tors. theta energy: -8.870
Dist. restrs. and SS energy: 5.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -178.450499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.450499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.545682 (E_RNA)
where:
Base-Base interactions energy: -122.352
where: short stacking energy: -39.691
Base-Backbone interact. energy: -0.145
local terms energy: -60.292987
where:
bonds (distance) C4'-P energy: -10.199
bonds (distance) P-C4' energy: -16.496
flat angles C4'-P-C4' energy: -15.538
flat angles P-C4'-P energy: -6.330
tors. eta vs tors. theta energy: -11.731
Dist. restrs. and SS energy: 4.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -158.737107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.737107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.369070 (E_RNA)
where:
Base-Base interactions energy: -108.080
where: short stacking energy: -36.899
Base-Backbone interact. energy: -1.376
local terms energy: -53.913389
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -15.331
flat angles C4'-P-C4' energy: -10.300
flat angles P-C4'-P energy: -6.535
tors. eta vs tors. theta energy: -6.300
Dist. restrs. and SS energy: 4.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -126.225007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.225007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.978127 (E_RNA)
where:
Base-Base interactions energy: -83.260
where: short stacking energy: -24.773
Base-Backbone interact. energy: -0.118
local terms energy: -46.600999
where:
bonds (distance) C4'-P energy: -11.336
bonds (distance) P-C4' energy: -14.564
flat angles C4'-P-C4' energy: -13.988
flat angles P-C4'-P energy: -5.796
tors. eta vs tors. theta energy: -0.916
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: 8, replica: 7
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -132.622043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.622043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.024978 (E_RNA)
where:
Base-Base interactions energy: -89.707
where: short stacking energy: -31.995
Base-Backbone interact. energy: -0.440
local terms energy: -46.878064
where:
bonds (distance) C4'-P energy: -12.773
bonds (distance) P-C4' energy: -13.924
flat angles C4'-P-C4' energy: -14.579
flat angles P-C4'-P energy: 0.750
tors. eta vs tors. theta energy: -6.351
Dist. restrs. and SS energy: 4.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -237.236040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.236040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.663903 (E_RNA)
where:
Base-Base interactions energy: -152.857
where: short stacking energy: -68.628
Base-Backbone interact. energy: -0.312
local terms energy: -84.573449
where:
bonds (distance) C4'-P energy: -16.132
bonds (distance) P-C4' energy: -18.739
flat angles C4'-P-C4' energy: -19.169
flat angles P-C4'-P energy: -12.497
tors. eta vs tors. theta energy: -18.037
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -210.623332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.623332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.780528 (E_RNA)
where:
Base-Base interactions energy: -134.727
where: short stacking energy: -51.208
Base-Backbone interact. energy: -0.877
local terms energy: -75.177143
where:
bonds (distance) C4'-P energy: -19.807
bonds (distance) P-C4' energy: -16.793
flat angles C4'-P-C4' energy: -16.061
flat angles P-C4'-P energy: -9.959
tors. eta vs tors. theta energy: -12.557
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -207.202464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.202464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.700654 (E_RNA)
where:
Base-Base interactions energy: -138.439
where: short stacking energy: -56.057
Base-Backbone interact. energy: -0.163
local terms energy: -70.457177
where:
bonds (distance) C4'-P energy: -14.840
bonds (distance) P-C4' energy: -15.180
flat angles C4'-P-C4' energy: -12.234
flat angles P-C4'-P energy: -14.106
tors. eta vs tors. theta energy: -14.098
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -172.237988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.237988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.121250 (E_RNA)
where:
Base-Base interactions energy: -104.939
where: short stacking energy: -49.054
Base-Backbone interact. energy: -0.009
local terms energy: -70.459596
where:
bonds (distance) C4'-P energy: -15.411
bonds (distance) P-C4' energy: -13.074
flat angles C4'-P-C4' energy: -15.363
flat angles P-C4'-P energy: -9.980
tors. eta vs tors. theta energy: -16.632
Dist. restrs. and SS energy: 2.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -177.986281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.986281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.617603 (E_RNA)
where:
Base-Base interactions energy: -118.345
where: short stacking energy: -43.327
Base-Backbone interact. energy: -0.817
local terms energy: -60.455658
where:
bonds (distance) C4'-P energy: -15.726
bonds (distance) P-C4' energy: -10.306
flat angles C4'-P-C4' energy: -16.471
flat angles P-C4'-P energy: -10.230
tors. eta vs tors. theta energy: -7.724
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -163.882599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.882599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.415163 (E_RNA)
where:
Base-Base interactions energy: -105.292
where: short stacking energy: -37.970
Base-Backbone interact. energy: -0.352
local terms energy: -61.771388
where:
bonds (distance) C4'-P energy: -13.287
bonds (distance) P-C4' energy: -18.871
flat angles C4'-P-C4' energy: -10.744
flat angles P-C4'-P energy: -10.387
tors. eta vs tors. theta energy: -8.482
Dist. restrs. and SS energy: 3.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -139.809104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.809104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.225071 (E_RNA)
where:
Base-Base interactions energy: -96.629
where: short stacking energy: -40.658
Base-Backbone interact. energy: -1.083
local terms energy: -48.512646
where:
bonds (distance) C4'-P energy: -11.810
bonds (distance) P-C4' energy: -17.036
flat angles C4'-P-C4' energy: -9.614
flat angles P-C4'-P energy: -3.317
tors. eta vs tors. theta energy: -6.735
Dist. restrs. and SS energy: 6.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -126.747867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.747867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.996398 (E_RNA)
where:
Base-Base interactions energy: -69.162
where: short stacking energy: -18.720
Base-Backbone interact. energy: -0.316
local terms energy: -63.518128
where:
bonds (distance) C4'-P energy: -15.071
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -14.386
flat angles P-C4'-P energy: -10.625
tors. eta vs tors. theta energy: -4.778
Dist. restrs. and SS energy: 6.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -219.332512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.332512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.364078 (E_RNA)
where:
Base-Base interactions energy: -142.784
where: short stacking energy: -58.388
Base-Backbone interact. energy: -1.046
local terms energy: -76.557722
where:
bonds (distance) C4'-P energy: -14.754
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -17.687
flat angles P-C4'-P energy: -13.791
tors. eta vs tors. theta energy: -13.455
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -239.292105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.292105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.821020 (E_RNA)
where:
Base-Base interactions energy: -152.170
where: short stacking energy: -68.548
Base-Backbone interact. energy: -0.804
local terms energy: -86.846807
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -18.012
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -19.483
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: 8
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -192.998863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.998863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.993452 (E_RNA)
where:
Base-Base interactions energy: -125.219
where: short stacking energy: -55.064
Base-Backbone interact. energy: -0.202
local terms energy: -71.573008
where:
bonds (distance) C4'-P energy: -16.355
bonds (distance) P-C4' energy: -16.541
flat angles C4'-P-C4' energy: -16.252
flat angles P-C4'-P energy: -7.844
tors. eta vs tors. theta energy: -14.581
Dist. restrs. and SS energy: 3.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -205.432903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.432903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.554490 (E_RNA)
where:
Base-Base interactions energy: -142.259
where: short stacking energy: -60.125
Base-Backbone interact. energy: -0.156
local terms energy: -63.851685
where:
bonds (distance) C4'-P energy: -12.327
bonds (distance) P-C4' energy: -14.083
flat angles C4'-P-C4' energy: -14.550
flat angles P-C4'-P energy: -7.165
tors. eta vs tors. theta energy: -15.727
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -171.622148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.622148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.217307 (E_RNA)
where:
Base-Base interactions energy: -117.395
where: short stacking energy: -40.698
Base-Backbone interact. energy: 1.950
local terms energy: -58.771764
where:
bonds (distance) C4'-P energy: -13.150
bonds (distance) P-C4' energy: -19.404
flat angles C4'-P-C4' energy: -5.214
flat angles P-C4'-P energy: -12.077
tors. eta vs tors. theta energy: -8.927
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -166.004072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.004072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.759476 (E_RNA)
where:
Base-Base interactions energy: -117.807
where: short stacking energy: -43.325
Base-Backbone interact. energy: -0.925
local terms energy: -49.891734
where:
bonds (distance) C4'-P energy: -9.047
bonds (distance) P-C4' energy: -10.480
flat angles C4'-P-C4' energy: -14.023
flat angles P-C4'-P energy: -7.912
tors. eta vs tors. theta energy: -8.429
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -126.658821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.658821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.104954 (E_RNA)
where:
Base-Base interactions energy: -82.285
where: short stacking energy: -27.108
Base-Backbone interact. energy: -0.716
local terms energy: -55.434466
where:
bonds (distance) C4'-P energy: -13.299
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -14.243
flat angles P-C4'-P energy: -9.362
tors. eta vs tors. theta energy: 0.334
Dist. restrs. and SS energy: 9.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -120.981016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.981016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.799995 (E_RNA)
where:
Base-Base interactions energy: -77.500
where: short stacking energy: -24.959
Base-Backbone interact. energy: -1.015
local terms energy: -45.284336
where:
bonds (distance) C4'-P energy: -13.482
bonds (distance) P-C4' energy: -10.215
flat angles C4'-P-C4' energy: -16.712
flat angles P-C4'-P energy: -3.032
tors. eta vs tors. theta energy: -1.844
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: 1, replica: 5
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -217.185153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.185153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.297930 (E_RNA)
where:
Base-Base interactions energy: -142.129
where: short stacking energy: -54.206
Base-Backbone interact. energy: -1.007
local terms energy: -74.161892
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -17.594
flat angles C4'-P-C4' energy: -18.257
flat angles P-C4'-P energy: -11.779
tors. eta vs tors. theta energy: -12.185
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -233.639498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.639498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.791030 (E_RNA)
where:
Base-Base interactions energy: -149.523
where: short stacking energy: -62.913
Base-Backbone interact. energy: -0.289
local terms energy: -84.198515
where:
bonds (distance) C4'-P energy: -19.101
bonds (distance) P-C4' energy: -18.588
flat angles C4'-P-C4' energy: -15.420
flat angles P-C4'-P energy: -13.638
tors. eta vs tors. theta energy: -17.452
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -195.362895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.362895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.782723 (E_RNA)
where:
Base-Base interactions energy: -128.814
where: short stacking energy: -57.842
Base-Backbone interact. energy: -0.377
local terms energy: -70.637397
where:
bonds (distance) C4'-P energy: -13.875
bonds (distance) P-C4' energy: -16.397
flat angles C4'-P-C4' energy: -19.622
flat angles P-C4'-P energy: -6.467
tors. eta vs tors. theta energy: -14.277
Dist. restrs. and SS energy: 3.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -172.595560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.595560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.018400 (E_RNA)
where:
Base-Base interactions energy: -112.439
where: short stacking energy: -41.053
Base-Backbone interact. energy: -0.436
local terms energy: -61.142548
where:
bonds (distance) C4'-P energy: -17.763
bonds (distance) P-C4' energy: -12.650
flat angles C4'-P-C4' energy: -16.647
flat angles P-C4'-P energy: -8.466
tors. eta vs tors. theta energy: -5.616
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -201.021026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.021026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.407081 (E_RNA)
where:
Base-Base interactions energy: -134.995
where: short stacking energy: -55.937
Base-Backbone interact. energy: 0.450
local terms energy: -67.387391
where:
bonds (distance) C4'-P energy: -15.134
bonds (distance) P-C4' energy: -13.940
flat angles C4'-P-C4' energy: -16.388
flat angles P-C4'-P energy: -6.980
tors. eta vs tors. theta energy: -14.945
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -180.143540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.143540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.555773 (E_RNA)
where:
Base-Base interactions energy: -125.960
where: short stacking energy: -47.047
Base-Backbone interact. energy: -0.533
local terms energy: -54.063008
where:
bonds (distance) C4'-P energy: -8.629
bonds (distance) P-C4' energy: -9.541
flat angles C4'-P-C4' energy: -15.084
flat angles P-C4'-P energy: -10.615
tors. eta vs tors. theta energy: -10.194
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -138.154712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.154712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.295951 (E_RNA)
where:
Base-Base interactions energy: -95.272
where: short stacking energy: -28.985
Base-Backbone interact. energy: -1.015
local terms energy: -46.227239
where:
bonds (distance) C4'-P energy: -13.233
bonds (distance) P-C4' energy: -8.120
flat angles C4'-P-C4' energy: -9.186
flat angles P-C4'-P energy: -8.174
tors. eta vs tors. theta energy: -7.514
Dist. restrs. and SS energy: 4.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -143.233296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.233296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.976538 (E_RNA)
where:
Base-Base interactions energy: -94.863
where: short stacking energy: -32.941
Base-Backbone interact. energy: -0.786
local terms energy: -52.327876
where:
bonds (distance) C4'-P energy: -16.684
bonds (distance) P-C4' energy: -14.582
flat angles C4'-P-C4' energy: -14.195
flat angles P-C4'-P energy: -2.916
tors. eta vs tors. theta energy: -3.951
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -231.453208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.453208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.615895 (E_RNA)
where:
Base-Base interactions energy: -149.454
where: short stacking energy: -63.928
Base-Backbone interact. energy: -0.150
local terms energy: -84.183721
where:
bonds (distance) C4'-P energy: -19.527
bonds (distance) P-C4' energy: -18.969
flat angles C4'-P-C4' energy: -15.876
flat angles P-C4'-P energy: -9.965
tors. eta vs tors. theta energy: -19.847
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -217.737056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.737056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.185369 (E_RNA)
where:
Base-Base interactions energy: -146.350
where: short stacking energy: -53.070
Base-Backbone interact. energy: -1.492
local terms energy: -70.343733
where:
bonds (distance) C4'-P energy: -12.212
bonds (distance) P-C4' energy: -19.294
flat angles C4'-P-C4' energy: -18.327
flat angles P-C4'-P energy: -10.905
tors. eta vs tors. theta energy: -9.606
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -176.197607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.197607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.631183 (E_RNA)
where:
Base-Base interactions energy: -118.095
where: short stacking energy: -43.906
Base-Backbone interact. energy: 2.239
local terms energy: -62.774478
where:
bonds (distance) C4'-P energy: -12.662
bonds (distance) P-C4' energy: -14.095
flat angles C4'-P-C4' energy: -16.298
flat angles P-C4'-P energy: -13.410
tors. eta vs tors. theta energy: -6.308
Dist. restrs. and SS energy: 2.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -186.904579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.904579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.527789 (E_RNA)
where:
Base-Base interactions energy: -120.686
where: short stacking energy: -52.535
Base-Backbone interact. energy: -0.310
local terms energy: -70.218377
where:
bonds (distance) C4'-P energy: -11.802
bonds (distance) P-C4' energy: -19.472
flat angles C4'-P-C4' energy: -19.569
flat angles P-C4'-P energy: -8.088
tors. eta vs tors. theta energy: -11.287
Dist. restrs. and SS energy: 3.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -194.738910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.738910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.844820 (E_RNA)
where:
Base-Base interactions energy: -129.992
where: short stacking energy: -49.901
Base-Backbone interact. energy: -0.939
local terms energy: -63.913930
where:
bonds (distance) C4'-P energy: -12.576
bonds (distance) P-C4' energy: -16.989
flat angles C4'-P-C4' energy: -11.071
flat angles P-C4'-P energy: -10.727
tors. eta vs tors. theta energy: -12.552
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -191.545502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.545502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.935628 (E_RNA)
where:
Base-Base interactions energy: -126.254
where: short stacking energy: -53.193
Base-Backbone interact. energy: 0.012
local terms energy: -66.158807
where:
bonds (distance) C4'-P energy: -8.294
bonds (distance) P-C4' energy: -14.409
flat angles C4'-P-C4' energy: -18.244
flat angles P-C4'-P energy: -8.947
tors. eta vs tors. theta energy: -16.265
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -139.761274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.761274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.183894 (E_RNA)
where:
Base-Base interactions energy: -89.232
where: short stacking energy: -31.424
Base-Backbone interact. energy: -0.500
local terms energy: -55.451903
where:
bonds (distance) C4'-P energy: -17.638
bonds (distance) P-C4' energy: -15.900
flat angles C4'-P-C4' energy: -11.125
flat angles P-C4'-P energy: -10.014
tors. eta vs tors. theta energy: -0.776
Dist. restrs. and SS energy: 5.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -131.549434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.549434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.544109 (E_RNA)
where:
Base-Base interactions energy: -94.929
where: short stacking energy: -35.070
Base-Backbone interact. energy: -0.538
local terms energy: -43.077189
where:
bonds (distance) C4'-P energy: -6.756
bonds (distance) P-C4' energy: -15.360
flat angles C4'-P-C4' energy: -11.726
flat angles P-C4'-P energy: -6.850
tors. eta vs tors. theta energy: -2.386
Dist. restrs. and SS energy: 6.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -234.885693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.885693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.940378 (E_RNA)
where:
Base-Base interactions energy: -154.744
where: short stacking energy: -69.189
Base-Backbone interact. energy: -0.211
local terms energy: -79.985278
where:
bonds (distance) C4'-P energy: -14.973
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -12.269
flat angles P-C4'-P energy: -12.032
tors. eta vs tors. theta energy: -21.443
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: 5
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -208.602658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.602658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.900491 (E_RNA)
where:
Base-Base interactions energy: -133.738
where: short stacking energy: -47.913
Base-Backbone interact. energy: -0.572
local terms energy: -74.591185
where:
bonds (distance) C4'-P energy: -17.726
bonds (distance) P-C4' energy: -17.880
flat angles C4'-P-C4' energy: -14.761
flat angles P-C4'-P energy: -12.476
tors. eta vs tors. theta energy: -11.748
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: 3
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -177.564390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.564390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.755324 (E_RNA)
where:
Base-Base interactions energy: -119.903
where: short stacking energy: -42.616
Base-Backbone interact. energy: -0.049
local terms energy: -59.803506
where:
bonds (distance) C4'-P energy: -8.722
bonds (distance) P-C4' energy: -15.503
flat angles C4'-P-C4' energy: -17.942
flat angles P-C4'-P energy: -8.440
tors. eta vs tors. theta energy: -9.197
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -200.462225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.462225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.959863 (E_RNA)
where:
Base-Base interactions energy: -139.375
where: short stacking energy: -51.782
Base-Backbone interact. energy: -0.942
local terms energy: -61.219720
where:
bonds (distance) C4'-P energy: -13.408
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -13.017
flat angles P-C4'-P energy: -5.909
tors. eta vs tors. theta energy: -12.476
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -182.529912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.529912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.011923 (E_RNA)
where:
Base-Base interactions energy: -127.617
where: short stacking energy: -41.601
Base-Backbone interact. energy: -0.052
local terms energy: -59.962693
where:
bonds (distance) C4'-P energy: -12.208
bonds (distance) P-C4' energy: -13.708
flat angles C4'-P-C4' energy: -14.306
flat angles P-C4'-P energy: -5.882
tors. eta vs tors. theta energy: -13.858
Dist. restrs. and SS energy: 4.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -174.668344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.668344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.889021 (E_RNA)
where:
Base-Base interactions energy: -120.201
where: short stacking energy: -45.210
Base-Backbone interact. energy: -0.564
local terms energy: -55.124256
where:
bonds (distance) C4'-P energy: -12.007
bonds (distance) P-C4' energy: -15.673
flat angles C4'-P-C4' energy: -12.759
flat angles P-C4'-P energy: -9.477
tors. eta vs tors. theta energy: -5.207
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -142.185074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.185074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.440644 (E_RNA)
where:
Base-Base interactions energy: -90.644
where: short stacking energy: -42.300
Base-Backbone interact. energy: -0.461
local terms energy: -57.334883
where:
bonds (distance) C4'-P energy: -16.465
bonds (distance) P-C4' energy: -13.698
flat angles C4'-P-C4' energy: -12.992
flat angles P-C4'-P energy: -8.730
tors. eta vs tors. theta energy: -5.450
Dist. restrs. and SS energy: 6.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -134.171055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.171055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.976007 (E_RNA)
where:
Base-Base interactions energy: -88.640
where: short stacking energy: -33.788
Base-Backbone interact. energy: 0.109
local terms energy: -55.445484
where:
bonds (distance) C4'-P energy: -6.543
bonds (distance) P-C4' energy: -19.006
flat angles C4'-P-C4' energy: -15.897
flat angles P-C4'-P energy: -8.351
tors. eta vs tors. theta energy: -5.648
Dist. restrs. and SS energy: 9.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -244.523597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.523597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.690144 (E_RNA)
where:
Base-Base interactions energy: -162.230
where: short stacking energy: -73.761
Base-Backbone interact. energy: -0.595
local terms energy: -82.025339
where:
bonds (distance) C4'-P energy: -13.968
bonds (distance) P-C4' energy: -19.446
flat angles C4'-P-C4' energy: -16.107
flat angles P-C4'-P energy: -12.811
tors. eta vs tors. theta energy: -19.694
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -199.938555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.938555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.212289 (E_RNA)
where:
Base-Base interactions energy: -130.641
where: short stacking energy: -44.236
Base-Backbone interact. energy: -0.165
local terms energy: -69.405791
where:
bonds (distance) C4'-P energy: -20.581
bonds (distance) P-C4' energy: -16.751
flat angles C4'-P-C4' energy: -14.782
flat angles P-C4'-P energy: -8.957
tors. eta vs tors. theta energy: -8.335
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: 3, replica: 4
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -205.717026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.717026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.815086 (E_RNA)
where:
Base-Base interactions energy: -137.360
where: short stacking energy: -48.070
Base-Backbone interact. energy: -0.190
local terms energy: -68.265339
where:
bonds (distance) C4'-P energy: -15.153
bonds (distance) P-C4' energy: -17.017
flat angles C4'-P-C4' energy: -18.134
flat angles P-C4'-P energy: -6.169
tors. eta vs tors. theta energy: -11.792
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: 3
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -190.112369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.112369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.306075 (E_RNA)
where:
Base-Base interactions energy: -132.450
where: short stacking energy: -51.043
Base-Backbone interact. energy: -0.253
local terms energy: -58.603310
where:
bonds (distance) C4'-P energy: -11.562
bonds (distance) P-C4' energy: -14.041
flat angles C4'-P-C4' energy: -15.328
flat angles P-C4'-P energy: -8.763
tors. eta vs tors. theta energy: -8.909
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -185.121458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.121458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.256689 (E_RNA)
where:
Base-Base interactions energy: -122.869
where: short stacking energy: -48.750
Base-Backbone interact. energy: 1.823
local terms energy: -65.716765
where:
bonds (distance) C4'-P energy: -13.257
bonds (distance) P-C4' energy: -18.352
flat angles C4'-P-C4' energy: -12.460
flat angles P-C4'-P energy: -10.023
tors. eta vs tors. theta energy: -11.625
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -179.663126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.663126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.541831 (E_RNA)
where:
Base-Base interactions energy: -122.371
where: short stacking energy: -47.822
Base-Backbone interact. energy: -0.184
local terms energy: -61.231792
where:
bonds (distance) C4'-P energy: -10.005
bonds (distance) P-C4' energy: -12.262
flat angles C4'-P-C4' energy: -13.683
flat angles P-C4'-P energy: -9.164
tors. eta vs tors. theta energy: -16.117
Dist. restrs. and SS energy: 3.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -134.357268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.357268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.956765 (E_RNA)
where:
Base-Base interactions energy: -91.355
where: short stacking energy: -32.923
Base-Backbone interact. energy: -0.283
local terms energy: -50.318347
where:
bonds (distance) C4'-P energy: -12.728
bonds (distance) P-C4' energy: -15.315
flat angles C4'-P-C4' energy: -15.713
flat angles P-C4'-P energy: -4.430
tors. eta vs tors. theta energy: -2.133
Dist. restrs. and SS energy: 7.599 (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: 2
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -125.451239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.451239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.977301 (E_RNA)
where:
Base-Base interactions energy: -77.057
where: short stacking energy: -24.976
Base-Backbone interact. energy: -0.678
local terms energy: -55.242762
where:
bonds (distance) C4'-P energy: -16.438
bonds (distance) P-C4' energy: -11.852
flat angles C4'-P-C4' energy: -14.584
flat angles P-C4'-P energy: -6.486
tors. eta vs tors. theta energy: -5.882
Dist. restrs. and SS energy: 7.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -243.305015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.305015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.489530 (E_RNA)
where:
Base-Base interactions energy: -163.308
where: short stacking energy: -77.871
Base-Backbone interact. energy: -0.493
local terms energy: -80.165307
where:
bonds (distance) C4'-P energy: -16.371
bonds (distance) P-C4' energy: -15.687
flat angles C4'-P-C4' energy: -18.095
flat angles P-C4'-P energy: -9.834
tors. eta vs tors. theta energy: -20.179
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -210.835305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.835305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.115040 (E_RNA)
where:
Base-Base interactions energy: -138.282
where: short stacking energy: -51.603
Base-Backbone interact. energy: -0.837
local terms energy: -73.162344
where:
bonds (distance) C4'-P energy: -12.662
bonds (distance) P-C4' energy: -19.788
flat angles C4'-P-C4' energy: -15.875
flat angles P-C4'-P energy: -13.446
tors. eta vs tors. theta energy: -11.390
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -197.123144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.123144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.207195 (E_RNA)
where:
Base-Base interactions energy: -132.325
where: short stacking energy: -38.598
Base-Backbone interact. energy: -1.189
local terms energy: -63.692865
where:
bonds (distance) C4'-P energy: -14.023
bonds (distance) P-C4' energy: -11.472
flat angles C4'-P-C4' energy: -13.803
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -12.466
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: 399
Temperature: 1.092857
Total energy: -195.300458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.300458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.467688 (E_RNA)
where:
Base-Base interactions energy: -127.761
where: short stacking energy: -48.408
Base-Backbone interact. energy: -0.547
local terms energy: -67.611003
where:
bonds (distance) C4'-P energy: -19.046
bonds (distance) P-C4' energy: -14.717
flat angles C4'-P-C4' energy: -13.542
flat angles P-C4'-P energy: -8.811
tors. eta vs tors. theta energy: -11.496
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -173.707281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.707281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.560936 (E_RNA)
where:
Base-Base interactions energy: -115.810
where: short stacking energy: -40.513
Base-Backbone interact. energy: -0.265
local terms energy: -59.485876
where:
bonds (distance) C4'-P energy: -13.973
bonds (distance) P-C4' energy: -14.172
flat angles C4'-P-C4' energy: -15.473
flat angles P-C4'-P energy: -6.089
tors. eta vs tors. theta energy: -9.778
Dist. restrs. and SS energy: 1.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -180.936995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.936995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.224390 (E_RNA)
where:
Base-Base interactions energy: -121.367
where: short stacking energy: -44.969
Base-Backbone interact. energy: -0.300
local terms energy: -63.556952
where:
bonds (distance) C4'-P energy: -15.353
bonds (distance) P-C4' energy: -17.420
flat angles C4'-P-C4' energy: -10.980
flat angles P-C4'-P energy: -5.656
tors. eta vs tors. theta energy: -14.148
Dist. restrs. and SS energy: 4.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -132.120828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.120828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.563163 (E_RNA)
where:
Base-Base interactions energy: -82.480
where: short stacking energy: -25.827
Base-Backbone interact. energy: -0.475
local terms energy: -51.608604
where:
bonds (distance) C4'-P energy: -11.253
bonds (distance) P-C4' energy: -17.871
flat angles C4'-P-C4' energy: -11.620
flat angles P-C4'-P energy: -7.147
tors. eta vs tors. theta energy: -3.717
Dist. restrs. and SS energy: 2.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -112.032463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.032463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.412373 (E_RNA)
where:
Base-Base interactions energy: -58.208
where: short stacking energy: -22.161
Base-Backbone interact. energy: -0.393
local terms energy: -62.811913
where:
bonds (distance) C4'-P energy: -18.288
bonds (distance) P-C4' energy: -14.808
flat angles C4'-P-C4' energy: -11.968
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: -8.289
Dist. restrs. and SS energy: 9.380 (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: 1
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -230.371981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.371981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.432401 (E_RNA)
where:
Base-Base interactions energy: -150.548
where: short stacking energy: -58.541
Base-Backbone interact. energy: -0.103
local terms energy: -79.781618
where:
bonds (distance) C4'-P energy: -18.463
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -18.065
flat angles P-C4'-P energy: -9.214
tors. eta vs tors. theta energy: -16.271
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: 4
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -206.745372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.745372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.183230 (E_RNA)
where:
Base-Base interactions energy: -145.544
where: short stacking energy: -50.996
Base-Backbone interact. energy: -1.037
local terms energy: -60.602928
where:
bonds (distance) C4'-P energy: -14.422
bonds (distance) P-C4' energy: -15.430
flat angles C4'-P-C4' energy: -14.423
flat angles P-C4'-P energy: -6.959
tors. eta vs tors. theta energy: -9.368
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -205.509901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.509901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.828452 (E_RNA)
where:
Base-Base interactions energy: -140.496
where: short stacking energy: -59.795
Base-Backbone interact. energy: -0.766
local terms energy: -65.466463
where:
bonds (distance) C4'-P energy: -12.869
bonds (distance) P-C4' energy: -13.350
flat angles C4'-P-C4' energy: -18.253
flat angles P-C4'-P energy: -11.978
tors. eta vs tors. theta energy: -9.016
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -203.513085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.513085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.585797 (E_RNA)
where:
Base-Base interactions energy: -137.982
where: short stacking energy: -40.499
Base-Backbone interact. energy: 2.536
local terms energy: -68.329482
where:
bonds (distance) C4'-P energy: -11.566
bonds (distance) P-C4' energy: -17.663
flat angles C4'-P-C4' energy: -16.098
flat angles P-C4'-P energy: -11.597
tors. eta vs tors. theta energy: -11.406
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -169.408595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.408595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.133754 (E_RNA)
where:
Base-Base interactions energy: -110.642
where: short stacking energy: -41.869
Base-Backbone interact. energy: -0.191
local terms energy: -65.457692
where:
bonds (distance) C4'-P energy: -9.578
bonds (distance) P-C4' energy: -20.007
flat angles C4'-P-C4' energy: -16.645
flat angles P-C4'-P energy: -5.525
tors. eta vs tors. theta energy: -13.703
Dist. restrs. and SS energy: 6.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -149.264433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.264433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.713945 (E_RNA)
where:
Base-Base interactions energy: -91.333
where: short stacking energy: -37.527
Base-Backbone interact. energy: -0.928
local terms energy: -60.452209
where:
bonds (distance) C4'-P energy: -17.816
bonds (distance) P-C4' energy: -13.413
flat angles C4'-P-C4' energy: -10.140
flat angles P-C4'-P energy: -11.372
tors. eta vs tors. theta energy: -7.712
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -111.272460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.272460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.258871 (E_RNA)
where:
Base-Base interactions energy: -65.557
where: short stacking energy: -22.753
Base-Backbone interact. energy: -0.119
local terms energy: -51.631477
where:
bonds (distance) C4'-P energy: -7.015
bonds (distance) P-C4' energy: -16.412
flat angles C4'-P-C4' energy: -8.859
flat angles P-C4'-P energy: -11.146
tors. eta vs tors. theta energy: -8.200
Dist. restrs. and SS energy: 4.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -134.102718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.102718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.494923 (E_RNA)
where:
Base-Base interactions energy: -85.693
where: short stacking energy: -26.004
Base-Backbone interact. energy: -0.946
local terms energy: -55.492168
where:
bonds (distance) C4'-P energy: -12.273
bonds (distance) P-C4' energy: -14.338
flat angles C4'-P-C4' energy: -15.227
flat angles P-C4'-P energy: -7.671
tors. eta vs tors. theta energy: -5.983
Dist. restrs. and SS energy: 7.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -232.509440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.509440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.533582 (E_RNA)
where:
Base-Base interactions energy: -151.102
where: short stacking energy: -63.318
Base-Backbone interact. energy: -0.519
local terms energy: -80.950677
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -16.419
flat angles C4'-P-C4' energy: -14.242
flat angles P-C4'-P energy: -10.725
tors. eta vs tors. theta energy: -20.220
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -221.374500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.374500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.903503 (E_RNA)
where:
Base-Base interactions energy: -146.850
where: short stacking energy: -58.350
Base-Backbone interact. energy: 0.019
local terms energy: -75.179841
where:
bonds (distance) C4'-P energy: -17.185
bonds (distance) P-C4' energy: -16.732
flat angles C4'-P-C4' energy: -17.465
flat angles P-C4'-P energy: -6.649
tors. eta vs tors. theta energy: -17.148
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -205.804591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.804591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.951888 (E_RNA)
where:
Base-Base interactions energy: -133.098
where: short stacking energy: -45.846
Base-Backbone interact. energy: -0.534
local terms energy: -72.921207
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -20.514
flat angles C4'-P-C4' energy: -13.780
flat angles P-C4'-P energy: -12.521
tors. eta vs tors. theta energy: -12.323
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -195.676778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.676778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.503070 (E_RNA)
where:
Base-Base interactions energy: -125.321
where: short stacking energy: -40.384
Base-Backbone interact. energy: -1.193
local terms energy: -69.989064
where:
bonds (distance) C4'-P energy: -16.517
bonds (distance) P-C4' energy: -15.880
flat angles C4'-P-C4' energy: -14.848
flat angles P-C4'-P energy: -10.286
tors. eta vs tors. theta energy: -12.459
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: 5, replica: 8
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -178.699425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.699425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.029001 (E_RNA)
where:
Base-Base interactions energy: -117.740
where: short stacking energy: -42.037
Base-Backbone interact. energy: -0.052
local terms energy: -65.834674
where:
bonds (distance) C4'-P energy: -12.041
bonds (distance) P-C4' energy: -14.343
flat angles C4'-P-C4' energy: -16.149
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: -14.902
Dist. restrs. and SS energy: 4.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -153.091979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.091979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.101307 (E_RNA)
where:
Base-Base interactions energy: -99.387
where: short stacking energy: -39.766
Base-Backbone interact. energy: -0.498
local terms energy: -59.215697
where:
bonds (distance) C4'-P energy: -16.798
bonds (distance) P-C4' energy: -12.346
flat angles C4'-P-C4' energy: -18.736
flat angles P-C4'-P energy: -4.663
tors. eta vs tors. theta energy: -6.672
Dist. restrs. and SS energy: 6.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -120.401089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.401089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.817184 (E_RNA)
where:
Base-Base interactions energy: -75.840
where: short stacking energy: -17.025
Base-Backbone interact. energy: -0.956
local terms energy: -48.020692
where:
bonds (distance) C4'-P energy: -14.157
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -10.230
flat angles P-C4'-P energy: -5.866
tors. eta vs tors. theta energy: 0.017
Dist. restrs. and SS energy: 4.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -148.398757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.398757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.892587 (E_RNA)
where:
Base-Base interactions energy: -92.935
where: short stacking energy: -43.931
Base-Backbone interact. energy: 0.690
local terms energy: -65.647148
where:
bonds (distance) C4'-P energy: -14.260
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -12.224
flat angles P-C4'-P energy: -9.568
tors. eta vs tors. theta energy: -10.101
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: 6
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -223.740271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.740271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.216983 (E_RNA)
where:
Base-Base interactions energy: -141.528
where: short stacking energy: -57.492
Base-Backbone interact. energy: 0.388
local terms energy: -84.894987
where:
bonds (distance) C4'-P energy: -18.831
bonds (distance) P-C4' energy: -20.185
flat angles C4'-P-C4' energy: -17.284
flat angles P-C4'-P energy: -9.985
tors. eta vs tors. theta energy: -18.610
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -234.932684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.932684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.759149 (E_RNA)
where:
Base-Base interactions energy: -153.957
where: short stacking energy: -71.228
Base-Backbone interact. energy: -0.486
local terms energy: -81.785717
where:
bonds (distance) C4'-P energy: -18.107
bonds (distance) P-C4' energy: -17.335
flat angles C4'-P-C4' energy: -15.418
flat angles P-C4'-P energy: -11.194
tors. eta vs tors. theta energy: -19.732
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -203.834096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.834096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.959541 (E_RNA)
where:
Base-Base interactions energy: -123.467
where: short stacking energy: -48.816
Base-Backbone interact. energy: -1.631
local terms energy: -79.861442
where:
bonds (distance) C4'-P energy: -17.266
bonds (distance) P-C4' energy: -20.395
flat angles C4'-P-C4' energy: -15.130
flat angles P-C4'-P energy: -12.942
tors. eta vs tors. theta energy: -14.130
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -196.977920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.977920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.544204 (E_RNA)
where:
Base-Base interactions energy: -125.506
where: short stacking energy: -46.235
Base-Backbone interact. energy: -1.308
local terms energy: -70.729462
where:
bonds (distance) C4'-P energy: -17.287
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -17.906
flat angles P-C4'-P energy: -10.980
tors. eta vs tors. theta energy: -9.940
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: 5, replica: 8
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -177.532014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.532014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.418718 (E_RNA)
where:
Base-Base interactions energy: -110.558
where: short stacking energy: -38.511
Base-Backbone interact. energy: 1.285
local terms energy: -71.146281
where:
bonds (distance) C4'-P energy: -15.948
bonds (distance) P-C4' energy: -18.956
flat angles C4'-P-C4' energy: -17.170
flat angles P-C4'-P energy: -8.528
tors. eta vs tors. theta energy: -10.545
Dist. restrs. and SS energy: 2.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -159.723166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.723166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.249966 (E_RNA)
where:
Base-Base interactions energy: -109.224
where: short stacking energy: -40.964
Base-Backbone interact. energy: -0.043
local terms energy: -53.983252
where:
bonds (distance) C4'-P energy: -18.011
bonds (distance) P-C4' energy: -10.065
flat angles C4'-P-C4' energy: -3.542
flat angles P-C4'-P energy: -9.723
tors. eta vs tors. theta energy: -12.642
Dist. restrs. and SS energy: 3.527 (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: 2
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -152.746299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.746299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.368994 (E_RNA)
where:
Base-Base interactions energy: -98.126
where: short stacking energy: -46.028
Base-Backbone interact. energy: -0.495
local terms energy: -60.748539
where:
bonds (distance) C4'-P energy: -13.153
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -12.823
flat angles P-C4'-P energy: -6.164
tors. eta vs tors. theta energy: -10.346
Dist. restrs. and SS energy: 6.623 (S_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: 402
Temperature: 1.350000
Total energy: -126.673269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.673269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.184996 (E_RNA)
where:
Base-Base interactions energy: -86.341
where: short stacking energy: -22.708
Base-Backbone interact. energy: -0.309
local terms energy: -43.603473
where:
bonds (distance) C4'-P energy: -11.883
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -9.337
flat angles P-C4'-P energy: -4.704
tors. eta vs tors. theta energy: -2.172
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -222.317639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.317639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.487273 (E_RNA)
where:
Base-Base interactions energy: -145.123
where: short stacking energy: -67.105
Base-Backbone interact. energy: -0.071
local terms energy: -78.458615
where:
bonds (distance) C4'-P energy: -13.536
bonds (distance) P-C4' energy: -17.231
flat angles C4'-P-C4' energy: -16.572
flat angles P-C4'-P energy: -14.161
tors. eta vs tors. theta energy: -16.958
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -232.729347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.729347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.225232 (E_RNA)
where:
Base-Base interactions energy: -152.627
where: short stacking energy: -67.639
Base-Backbone interact. energy: -0.413
local terms energy: -82.185079
where:
bonds (distance) C4'-P energy: -13.899
bonds (distance) P-C4' energy: -19.822
flat angles C4'-P-C4' energy: -16.218
flat angles P-C4'-P energy: -8.650
tors. eta vs tors. theta energy: -23.596
Dist. restrs. and SS energy: 2.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -205.984524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.984524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.866348 (E_RNA)
where:
Base-Base interactions energy: -133.305
where: short stacking energy: -49.224
Base-Backbone interact. energy: -1.154
local terms energy: -72.407480
where:
bonds (distance) C4'-P energy: -12.207
bonds (distance) P-C4' energy: -17.859
flat angles C4'-P-C4' energy: -17.428
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -12.469
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: 4, replica: 4
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -190.583235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.583235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.810044 (E_RNA)
where:
Base-Base interactions energy: -128.538
where: short stacking energy: -41.907
Base-Backbone interact. energy: 0.108
local terms energy: -62.380651
where:
bonds (distance) C4'-P energy: -17.030
bonds (distance) P-C4' energy: -12.994
flat angles C4'-P-C4' energy: -14.469
flat angles P-C4'-P energy: -8.406
tors. eta vs tors. theta energy: -9.483
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: 5, replica: 8
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -166.466477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.466477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.232125 (E_RNA)
where:
Base-Base interactions energy: -111.845
where: short stacking energy: -46.711
Base-Backbone interact. energy: 1.246
local terms energy: -57.633539
where:
bonds (distance) C4'-P energy: -14.103
bonds (distance) P-C4' energy: -16.762
flat angles C4'-P-C4' energy: -11.486
flat angles P-C4'-P energy: -0.601
tors. eta vs tors. theta energy: -14.681
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -150.830750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.830750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.584268 (E_RNA)
where:
Base-Base interactions energy: -100.095
where: short stacking energy: -35.013
Base-Backbone interact. energy: -0.059
local terms energy: -52.430235
where:
bonds (distance) C4'-P energy: -17.971
bonds (distance) P-C4' energy: -19.510
flat angles C4'-P-C4' energy: -11.336
flat angles P-C4'-P energy: 0.261
tors. eta vs tors. theta energy: -3.874
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: 2
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -148.267275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.267275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.115860 (E_RNA)
where:
Base-Base interactions energy: -98.057
where: short stacking energy: -36.125
Base-Backbone interact. energy: -0.871
local terms energy: -53.187939
where:
bonds (distance) C4'-P energy: -13.644
bonds (distance) P-C4' energy: -13.598
flat angles C4'-P-C4' energy: -10.635
flat angles P-C4'-P energy: -10.189
tors. eta vs tors. theta energy: -5.121
Dist. restrs. and SS energy: 3.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -108.791163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.791163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.842460 (E_RNA)
where:
Base-Base interactions energy: -85.197
where: short stacking energy: -38.768
Base-Backbone interact. energy: 0.001
local terms energy: -42.646889
where:
bonds (distance) C4'-P energy: -12.609
bonds (distance) P-C4' energy: -10.643
flat angles C4'-P-C4' energy: -3.830
flat angles P-C4'-P energy: -9.511
tors. eta vs tors. theta energy: -6.054
Dist. restrs. and SS energy: 19.051 (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: 1
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -235.498561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.498561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.234360 (E_RNA)
where:
Base-Base interactions energy: -155.161
where: short stacking energy: -67.665
Base-Backbone interact. energy: -0.301
local terms energy: -81.357020
where:
bonds (distance) C4'-P energy: -11.039
bonds (distance) P-C4' energy: -18.998
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -10.055
tors. eta vs tors. theta energy: -23.388
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -220.575548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.575548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.717598 (E_RNA)
where:
Base-Base interactions energy: -142.016
where: short stacking energy: -62.382
Base-Backbone interact. energy: -0.149
local terms energy: -79.269214
where:
bonds (distance) C4'-P energy: -16.968
bonds (distance) P-C4' energy: -15.597
flat angles C4'-P-C4' energy: -18.646
flat angles P-C4'-P energy: -12.570
tors. eta vs tors. theta energy: -15.489
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -198.460162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.460162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.447088 (E_RNA)
where:
Base-Base interactions energy: -130.992
where: short stacking energy: -54.048
Base-Backbone interact. energy: -0.753
local terms energy: -68.701523
where:
bonds (distance) C4'-P energy: -14.944
bonds (distance) P-C4' energy: -15.254
flat angles C4'-P-C4' energy: -13.133
flat angles P-C4'-P energy: -13.245
tors. eta vs tors. theta energy: -12.126
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -210.038021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.038021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.355111 (E_RNA)
where:
Base-Base interactions energy: -139.560
where: short stacking energy: -54.158
Base-Backbone interact. energy: -0.862
local terms energy: -70.118053
where:
bonds (distance) C4'-P energy: -15.444
bonds (distance) P-C4' energy: -15.428
flat angles C4'-P-C4' energy: -14.306
flat angles P-C4'-P energy: -9.532
tors. eta vs tors. theta energy: -15.409
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -166.344341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.344341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.977629 (E_RNA)
where:
Base-Base interactions energy: -105.656
where: short stacking energy: -38.701
Base-Backbone interact. energy: -1.157
local terms energy: -63.165230
where:
bonds (distance) C4'-P energy: -16.422
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -15.021
flat angles P-C4'-P energy: -10.772
tors. eta vs tors. theta energy: -2.848
Dist. restrs. and SS energy: 3.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -166.257686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.257686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.155012 (E_RNA)
where:
Base-Base interactions energy: -105.260
where: short stacking energy: -43.098
Base-Backbone interact. energy: -0.644
local terms energy: -65.251187
where:
bonds (distance) C4'-P energy: -11.046
bonds (distance) P-C4' energy: -18.212
flat angles C4'-P-C4' energy: -15.356
flat angles P-C4'-P energy: -5.561
tors. eta vs tors. theta energy: -15.076
Dist. restrs. and SS energy: 4.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -133.075037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.075037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.184024 (E_RNA)
where:
Base-Base interactions energy: -77.180
where: short stacking energy: -26.746
Base-Backbone interact. energy: -0.170
local terms energy: -61.934655
where:
bonds (distance) C4'-P energy: -15.735
bonds (distance) P-C4' energy: -16.291
flat angles C4'-P-C4' energy: -15.379
flat angles P-C4'-P energy: -9.170
tors. eta vs tors. theta energy: -5.360
Dist. restrs. and SS energy: 6.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -109.801195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.801195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.643630 (E_RNA)
where:
Base-Base interactions energy: -59.704
where: short stacking energy: -26.454
Base-Backbone interact. energy: -0.477
local terms energy: -58.030704
where:
bonds (distance) C4'-P energy: -15.171
bonds (distance) P-C4' energy: -14.323
flat angles C4'-P-C4' energy: -11.912
flat angles P-C4'-P energy: -12.424
tors. eta vs tors. theta energy: -4.201
Dist. restrs. and SS energy: 6.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -231.295483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.295483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.144580 (E_RNA)
where:
Base-Base interactions energy: -153.659
where: short stacking energy: -70.867
Base-Backbone interact. energy: -0.243
local terms energy: -79.590840
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -15.647
flat angles C4'-P-C4' energy: -15.703
flat angles P-C4'-P energy: -11.469
tors. eta vs tors. theta energy: -21.307
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -202.347322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.347322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.491055 (E_RNA)
where:
Base-Base interactions energy: -131.738
where: short stacking energy: -39.568
Base-Backbone interact. energy: -0.785
local terms energy: -69.967792
where:
bonds (distance) C4'-P energy: -14.068
bonds (distance) P-C4' energy: -18.379
flat angles C4'-P-C4' energy: -13.548
flat angles P-C4'-P energy: -8.569
tors. eta vs tors. theta energy: -15.404
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: 6
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -206.206413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.206413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.901455 (E_RNA)
where:
Base-Base interactions energy: -135.191
where: short stacking energy: -54.265
Base-Backbone interact. energy: -0.423
local terms energy: -71.287552
where:
bonds (distance) C4'-P energy: -15.934
bonds (distance) P-C4' energy: -17.435
flat angles C4'-P-C4' energy: -18.004
flat angles P-C4'-P energy: -8.850
tors. eta vs tors. theta energy: -11.066
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: 4, replica: 5
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -199.320235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.320235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.084751 (E_RNA)
where:
Base-Base interactions energy: -135.701
where: short stacking energy: -54.000
Base-Backbone interact. energy: 0.595
local terms energy: -64.978810
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -11.722
flat angles C4'-P-C4' energy: -16.174
flat angles P-C4'-P energy: -6.902
tors. eta vs tors. theta energy: -11.603
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -165.271528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.271528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.855090 (E_RNA)
where:
Base-Base interactions energy: -107.973
where: short stacking energy: -35.150
Base-Backbone interact. energy: -0.529
local terms energy: -60.352904
where:
bonds (distance) C4'-P energy: -17.655
bonds (distance) P-C4' energy: -13.209
flat angles C4'-P-C4' energy: -13.228
flat angles P-C4'-P energy: -13.122
tors. eta vs tors. theta energy: -3.140
Dist. restrs. and SS energy: 3.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -166.821095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.821095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.792837 (E_RNA)
where:
Base-Base interactions energy: -104.295
where: short stacking energy: -42.487
Base-Backbone interact. energy: 0.887
local terms energy: -69.384625
where:
bonds (distance) C4'-P energy: -18.055
bonds (distance) P-C4' energy: -13.429
flat angles C4'-P-C4' energy: -10.509
flat angles P-C4'-P energy: -11.243
tors. eta vs tors. theta energy: -16.148
Dist. restrs. and SS energy: 5.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -156.757205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.757205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.991964 (E_RNA)
where:
Base-Base interactions energy: -104.794
where: short stacking energy: -43.643
Base-Backbone interact. energy: -0.287
local terms energy: -53.910490
where:
bonds (distance) C4'-P energy: -15.304
bonds (distance) P-C4' energy: -12.020
flat angles C4'-P-C4' energy: -12.768
flat angles P-C4'-P energy: -4.191
tors. eta vs tors. theta energy: -9.629
Dist. restrs. and SS energy: 2.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -104.653961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.653961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.433070 (E_RNA)
where:
Base-Base interactions energy: -63.253
where: short stacking energy: -25.325
Base-Backbone interact. energy: -0.705
local terms energy: -53.754777
where:
bonds (distance) C4'-P energy: -14.671
bonds (distance) P-C4' energy: -16.005
flat angles C4'-P-C4' energy: -12.699
flat angles P-C4'-P energy: -6.041
tors. eta vs tors. theta energy: -4.340
Dist. restrs. and SS energy: 11.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -230.351767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.351767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.512916 (E_RNA)
where:
Base-Base interactions energy: -149.127
where: short stacking energy: -71.042
Base-Backbone interact. energy: -0.099
local terms energy: -83.154099
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -18.368
flat angles C4'-P-C4' energy: -15.800
flat angles P-C4'-P energy: -14.487
tors. eta vs tors. theta energy: -20.795
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -226.996971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.996971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.426169 (E_RNA)
where:
Base-Base interactions energy: -149.652
where: short stacking energy: -60.340
Base-Backbone interact. energy: -0.508
local terms energy: -77.266460
where:
bonds (distance) C4'-P energy: -18.160
bonds (distance) P-C4' energy: -17.632
flat angles C4'-P-C4' energy: -15.144
flat angles P-C4'-P energy: -11.510
tors. eta vs tors. theta energy: -14.821
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -193.191829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.191829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.598974 (E_RNA)
where:
Base-Base interactions energy: -124.267
where: short stacking energy: -37.653
Base-Backbone interact. energy: -0.585
local terms energy: -68.746882
where:
bonds (distance) C4'-P energy: -17.746
bonds (distance) P-C4' energy: -16.222
flat angles C4'-P-C4' energy: -16.102
flat angles P-C4'-P energy: -9.792
tors. eta vs tors. theta energy: -8.884
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: 6
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -205.952626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.952626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.190885 (E_RNA)
where:
Base-Base interactions energy: -138.884
where: short stacking energy: -51.668
Base-Backbone interact. energy: -0.297
local terms energy: -67.044459
where:
bonds (distance) C4'-P energy: -18.536
bonds (distance) P-C4' energy: -18.547
flat angles C4'-P-C4' energy: -5.683
flat angles P-C4'-P energy: -10.548
tors. eta vs tors. theta energy: -13.729
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -170.386344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.386344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.598777 (E_RNA)
where:
Base-Base interactions energy: -113.408
where: short stacking energy: -41.552
Base-Backbone interact. energy: -0.201
local terms energy: -58.990084
where:
bonds (distance) C4'-P energy: -13.025
bonds (distance) P-C4' energy: -18.467
flat angles C4'-P-C4' energy: -12.956
flat angles P-C4'-P energy: -4.510
tors. eta vs tors. theta energy: -10.031
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -131.184745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.184745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.874578 (E_RNA)
where:
Base-Base interactions energy: -83.975
where: short stacking energy: -30.230
Base-Backbone interact. energy: -0.668
local terms energy: -53.232272
where:
bonds (distance) C4'-P energy: -13.838
bonds (distance) P-C4' energy: -13.788
flat angles C4'-P-C4' energy: -13.507
flat angles P-C4'-P energy: -6.757
tors. eta vs tors. theta energy: -5.343
Dist. restrs. and SS energy: 6.690 (S_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: 406
Temperature: 1.285714
Total energy: -145.242837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.242837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.945269 (E_RNA)
where:
Base-Base interactions energy: -86.493
where: short stacking energy: -29.554
Base-Backbone interact. energy: 0.042
local terms energy: -61.561729
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -18.487
flat angles C4'-P-C4' energy: -8.355
flat angles P-C4'-P energy: -11.947
tors. eta vs tors. theta energy: -8.832
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -113.583397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.583397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.132247 (E_RNA)
where:
Base-Base interactions energy: -66.397
where: short stacking energy: -41.271
Base-Backbone interact. energy: -0.010
local terms energy: -51.748774
where:
bonds (distance) C4'-P energy: -14.025
bonds (distance) P-C4' energy: -14.906
flat angles C4'-P-C4' energy: -13.613
flat angles P-C4'-P energy: -1.323
tors. eta vs tors. theta energy: -7.882
Dist. restrs. and SS energy: 4.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -234.176976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.176976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.560229 (E_RNA)
where:
Base-Base interactions energy: -155.066
where: short stacking energy: -71.451
Base-Backbone interact. energy: -0.493
local terms energy: -79.842905
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -14.500
flat angles C4'-P-C4' energy: -19.683
flat angles P-C4'-P energy: -10.700
tors. eta vs tors. theta energy: -19.384
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -211.623704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.623704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.839758 (E_RNA)
where:
Base-Base interactions energy: -130.823
where: short stacking energy: -51.244
Base-Backbone interact. energy: -0.788
local terms energy: -80.228543
where:
bonds (distance) C4'-P energy: -15.042
bonds (distance) P-C4' energy: -20.004
flat angles C4'-P-C4' energy: -17.827
flat angles P-C4'-P energy: -13.291
tors. eta vs tors. theta energy: -14.065
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: 5
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -201.870267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.870267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.393549 (E_RNA)
where:
Base-Base interactions energy: -133.645
where: short stacking energy: -52.238
Base-Backbone interact. energy: -0.456
local terms energy: -69.292524
where:
bonds (distance) C4'-P energy: -14.799
bonds (distance) P-C4' energy: -13.343
flat angles C4'-P-C4' energy: -13.479
flat angles P-C4'-P energy: -14.076
tors. eta vs tors. theta energy: -13.596
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -201.126954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.126954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.681209 (E_RNA)
where:
Base-Base interactions energy: -136.415
where: short stacking energy: -56.259
Base-Backbone interact. energy: -0.475
local terms energy: -64.791041
where:
bonds (distance) C4'-P energy: -10.357
bonds (distance) P-C4' energy: -16.737
flat angles C4'-P-C4' energy: -14.410
flat angles P-C4'-P energy: -8.545
tors. eta vs tors. theta energy: -14.743
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: 5, replica: 3
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -175.830635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.830635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.588621 (E_RNA)
where:
Base-Base interactions energy: -108.703
where: short stacking energy: -44.456
Base-Backbone interact. energy: -0.468
local terms energy: -69.417175
where:
bonds (distance) C4'-P energy: -16.326
bonds (distance) P-C4' energy: -17.230
flat angles C4'-P-C4' energy: -16.742
flat angles P-C4'-P energy: -8.377
tors. eta vs tors. theta energy: -10.742
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: 2
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -160.160225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.160225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.033576 (E_RNA)
where:
Base-Base interactions energy: -101.439
where: short stacking energy: -30.994
Base-Backbone interact. energy: -0.551
local terms energy: -61.238865
where:
bonds (distance) C4'-P energy: -16.735
bonds (distance) P-C4' energy: -16.021
flat angles C4'-P-C4' energy: -17.164
flat angles P-C4'-P energy: -5.868
tors. eta vs tors. theta energy: -5.451
Dist. restrs. and SS energy: 2.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -138.015861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.015861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.607257 (E_RNA)
where:
Base-Base interactions energy: -86.852
where: short stacking energy: -33.235
Base-Backbone interact. energy: 0.168
local terms energy: -55.922720
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -15.810
flat angles C4'-P-C4' energy: -13.159
flat angles P-C4'-P energy: 1.032
tors. eta vs tors. theta energy: -11.254
Dist. restrs. and SS energy: 4.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -90.741288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.741288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.297384 (E_RNA)
where:
Base-Base interactions energy: -45.634
where: short stacking energy: -18.068
Base-Backbone interact. energy: 0.423
local terms energy: -56.086774
where:
bonds (distance) C4'-P energy: -16.778
bonds (distance) P-C4' energy: -17.526
flat angles C4'-P-C4' energy: -13.078
flat angles P-C4'-P energy: -6.384
tors. eta vs tors. theta energy: -2.321
Dist. restrs. and SS energy: 10.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -238.209341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.209341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.555997 (E_RNA)
where:
Base-Base interactions energy: -160.536
where: short stacking energy: -74.305
Base-Backbone interact. energy: -0.249
local terms energy: -78.054076
where:
bonds (distance) C4'-P energy: -14.006
bonds (distance) P-C4' energy: -8.984
flat angles C4'-P-C4' energy: -18.270
flat angles P-C4'-P energy: -15.377
tors. eta vs tors. theta energy: -21.417
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -214.219367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.219367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.469068 (E_RNA)
where:
Base-Base interactions energy: -143.288
where: short stacking energy: -53.798
Base-Backbone interact. energy: -0.958
local terms energy: -70.223445
where:
bonds (distance) C4'-P energy: -16.297
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -10.673
flat angles P-C4'-P energy: -10.113
tors. eta vs tors. theta energy: -14.486
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: 6
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -206.502635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.502635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.508912 (E_RNA)
where:
Base-Base interactions energy: -133.231
where: short stacking energy: -53.184
Base-Backbone interact. energy: 1.529
local terms energy: -75.806833
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -15.746
flat angles C4'-P-C4' energy: -14.646
flat angles P-C4'-P energy: -13.203
tors. eta vs tors. theta energy: -15.001
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -184.996894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.996894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.667447 (E_RNA)
where:
Base-Base interactions energy: -126.823
where: short stacking energy: -47.512
Base-Backbone interact. energy: -2.700
local terms energy: -56.144339
where:
bonds (distance) C4'-P energy: -12.908
bonds (distance) P-C4' energy: -10.693
flat angles C4'-P-C4' energy: -11.507
flat angles P-C4'-P energy: -8.748
tors. eta vs tors. theta energy: -12.288
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -164.213001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.213001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.577655 (E_RNA)
where:
Base-Base interactions energy: -102.329
where: short stacking energy: -36.018
Base-Backbone interact. energy: -0.515
local terms energy: -64.732820
where:
bonds (distance) C4'-P energy: -18.764
bonds (distance) P-C4' energy: -14.729
flat angles C4'-P-C4' energy: -14.998
flat angles P-C4'-P energy: -8.235
tors. eta vs tors. theta energy: -8.008
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: 6, replica: 2
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -175.744610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.744610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.199371 (E_RNA)
where:
Base-Base interactions energy: -129.484
where: short stacking energy: -46.765
Base-Backbone interact. energy: -0.311
local terms energy: -49.376197
where:
bonds (distance) C4'-P energy: -12.766
bonds (distance) P-C4' energy: -6.982
flat angles C4'-P-C4' energy: -12.987
flat angles P-C4'-P energy: -7.016
tors. eta vs tors. theta energy: -9.626
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -167.820595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.820595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.743775 (E_RNA)
where:
Base-Base interactions energy: -109.241
where: short stacking energy: -48.933
Base-Backbone interact. energy: -0.315
local terms energy: -62.187358
where:
bonds (distance) C4'-P energy: -16.360
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -12.313
flat angles P-C4'-P energy: -11.216
tors. eta vs tors. theta energy: -13.236
Dist. restrs. and SS energy: 3.923 (S_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: 408
Temperature: 1.350000
Total energy: -121.880290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.880290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.972873 (E_RNA)
where:
Base-Base interactions energy: -72.235
where: short stacking energy: -29.417
Base-Backbone interact. energy: -0.034
local terms energy: -56.412628
where:
bonds (distance) C4'-P energy: -14.798
bonds (distance) P-C4' energy: -12.658
flat angles C4'-P-C4' energy: -10.825
flat angles P-C4'-P energy: -9.455
tors. eta vs tors. theta energy: -8.677
Dist. restrs. and SS energy: 6.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -238.005300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.005300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.102004 (E_RNA)
where:
Base-Base interactions energy: -155.206
where: short stacking energy: -70.410
Base-Backbone interact. energy: -0.385
local terms energy: -83.538020
where:
bonds (distance) C4'-P energy: -14.161
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -17.166
flat angles P-C4'-P energy: -13.654
tors. eta vs tors. theta energy: -19.249
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -201.562617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.562617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.170954 (E_RNA)
where:
Base-Base interactions energy: -133.025
where: short stacking energy: -48.224
Base-Backbone interact. energy: -0.854
local terms energy: -68.292438
where:
bonds (distance) C4'-P energy: -14.410
bonds (distance) P-C4' energy: -16.383
flat angles C4'-P-C4' energy: -15.066
flat angles P-C4'-P energy: -9.833
tors. eta vs tors. theta energy: -12.600
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: 3, replica: 6
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -210.449708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.449708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.587919 (E_RNA)
where:
Base-Base interactions energy: -139.309
where: short stacking energy: -65.652
Base-Backbone interact. energy: -0.295
local terms energy: -71.932000
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -19.274
flat angles C4'-P-C4' energy: -13.783
flat angles P-C4'-P energy: -7.089
tors. eta vs tors. theta energy: -15.560
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -180.110515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.110515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.974950 (E_RNA)
where:
Base-Base interactions energy: -118.098
where: short stacking energy: -43.275
Base-Backbone interact. energy: -1.746
local terms energy: -63.186587
where:
bonds (distance) C4'-P energy: -6.737
bonds (distance) P-C4' energy: -15.623
flat angles C4'-P-C4' energy: -18.333
flat angles P-C4'-P energy: -13.930
tors. eta vs tors. theta energy: -8.563
Dist. restrs. and SS energy: 2.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -151.733444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.733444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.198175 (E_RNA)
where:
Base-Base interactions energy: -98.375
where: short stacking energy: -41.401
Base-Backbone interact. energy: 3.761
local terms energy: -61.584294
where:
bonds (distance) C4'-P energy: -17.161
bonds (distance) P-C4' energy: -17.523
flat angles C4'-P-C4' energy: -11.324
flat angles P-C4'-P energy: -9.409
tors. eta vs tors. theta energy: -6.168
Dist. restrs. and SS energy: 4.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -159.431568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.431568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.517604 (E_RNA)
where:
Base-Base interactions energy: -99.542
where: short stacking energy: -54.066
Base-Backbone interact. energy: -0.184
local terms energy: -63.020145
where:
bonds (distance) C4'-P energy: -10.551
bonds (distance) P-C4' energy: -9.825
flat angles C4'-P-C4' energy: -14.547
flat angles P-C4'-P energy: -14.468
tors. eta vs tors. theta energy: -13.629
Dist. restrs. and SS energy: 3.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -181.048532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.048532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.442265 (E_RNA)
where:
Base-Base interactions energy: -127.759
where: short stacking energy: -56.977
Base-Backbone interact. energy: 0.372
local terms energy: -56.785877
where:
bonds (distance) C4'-P energy: -14.504
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -7.811
flat angles P-C4'-P energy: -7.406
tors. eta vs tors. theta energy: -9.753
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -118.852477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.852477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.874027 (E_RNA)
where:
Base-Base interactions energy: -76.681
where: short stacking energy: -38.371
Base-Backbone interact. energy: -0.087
local terms energy: -52.105896
where:
bonds (distance) C4'-P energy: -8.643
bonds (distance) P-C4' energy: -14.468
flat angles C4'-P-C4' energy: -14.601
flat angles P-C4'-P energy: -10.709
tors. eta vs tors. theta energy: -3.685
Dist. restrs. and SS energy: 10.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -230.919901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.919901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.228332 (E_RNA)
where:
Base-Base interactions energy: -152.675
where: short stacking energy: -64.021
Base-Backbone interact. energy: 0.779
local terms energy: -79.635001
where:
bonds (distance) C4'-P energy: -16.586
bonds (distance) P-C4' energy: -18.994
flat angles C4'-P-C4' energy: -16.001
flat angles P-C4'-P energy: -10.481
tors. eta vs tors. theta energy: -17.573
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -202.358513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.358513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.197615 (E_RNA)
where:
Base-Base interactions energy: -132.648
where: short stacking energy: -50.858
Base-Backbone interact. energy: 0.409
local terms energy: -71.473812
where:
bonds (distance) C4'-P energy: -15.019
bonds (distance) P-C4' energy: -16.227
flat angles C4'-P-C4' energy: -16.165
flat angles P-C4'-P energy: -12.831
tors. eta vs tors. theta energy: -11.231
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -216.616234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.616234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.204680 (E_RNA)
where:
Base-Base interactions energy: -139.971
where: short stacking energy: -64.380
Base-Backbone interact. energy: -0.454
local terms energy: -76.795225
where:
bonds (distance) C4'-P energy: -14.709
bonds (distance) P-C4' energy: -17.167
flat angles C4'-P-C4' energy: -17.537
flat angles P-C4'-P energy: -13.335
tors. eta vs tors. theta energy: -14.048
Dist. restrs. and SS energy: 0.588 (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: 5
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -181.747993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.747993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.033817 (E_RNA)
where:
Base-Base interactions energy: -117.122
where: short stacking energy: -47.885
Base-Backbone interact. energy: -1.156
local terms energy: -65.756049
where:
bonds (distance) C4'-P energy: -11.053
bonds (distance) P-C4' energy: -19.402
flat angles C4'-P-C4' energy: -15.403
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: -7.864
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -164.921456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.921456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.425931 (E_RNA)
where:
Base-Base interactions energy: -113.859
where: short stacking energy: -46.130
Base-Backbone interact. energy: -0.362
local terms energy: -57.205355
where:
bonds (distance) C4'-P energy: -13.607
bonds (distance) P-C4' energy: -10.848
flat angles C4'-P-C4' energy: -12.261
flat angles P-C4'-P energy: -11.037
tors. eta vs tors. theta energy: -9.452
Dist. restrs. and SS energy: 6.504 (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: 8
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -178.192826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.192826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.109339 (E_RNA)
where:
Base-Base interactions energy: -111.635
where: short stacking energy: -49.378
Base-Backbone interact. energy: -0.090
local terms energy: -71.383689
where:
bonds (distance) C4'-P energy: -16.092
bonds (distance) P-C4' energy: -18.564
flat angles C4'-P-C4' energy: -17.147
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -10.441
Dist. restrs. and SS energy: 4.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -161.564386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.564386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.131457 (E_RNA)
where:
Base-Base interactions energy: -97.254
where: short stacking energy: -36.173
Base-Backbone interact. energy: -0.134
local terms energy: -66.012541
where:
bonds (distance) C4'-P energy: -16.271
bonds (distance) P-C4' energy: -16.592
flat angles C4'-P-C4' energy: -14.524
flat angles P-C4'-P energy: -7.001
tors. eta vs tors. theta energy: -11.624
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -123.495357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.495357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.258047 (E_RNA)
where:
Base-Base interactions energy: -86.106
where: short stacking energy: -32.186
Base-Backbone interact. energy: -0.161
local terms energy: -47.136972
where:
bonds (distance) C4'-P energy: -11.685
bonds (distance) P-C4' energy: -15.527
flat angles C4'-P-C4' energy: -8.269
flat angles P-C4'-P energy: -7.786
tors. eta vs tors. theta energy: -3.870
Dist. restrs. and SS energy: 6.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.146 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -236.692640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.692640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.153678 (E_RNA)
where:
Base-Base interactions energy: -155.833
where: short stacking energy: -70.477
Base-Backbone interact. energy: -0.125
local terms energy: -81.486880
where:
bonds (distance) C4'-P energy: -16.451
bonds (distance) P-C4' energy: -14.765
flat angles C4'-P-C4' energy: -18.659
flat angles P-C4'-P energy: -12.532
tors. eta vs tors. theta energy: -19.080
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -213.392593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.392593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.461135 (E_RNA)
where:
Base-Base interactions energy: -144.146
where: short stacking energy: -62.493
Base-Backbone interact. energy: -0.507
local terms energy: -68.808230
where:
bonds (distance) C4'-P energy: -16.660
bonds (distance) P-C4' energy: -14.507
flat angles C4'-P-C4' energy: -15.005
flat angles P-C4'-P energy: -8.508
tors. eta vs tors. theta energy: -14.128
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -209.730211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.730211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.671401 (E_RNA)
where:
Base-Base interactions energy: -134.414
where: short stacking energy: -51.430
Base-Backbone interact. energy: -0.225
local terms energy: -76.031878
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -15.808
flat angles C4'-P-C4' energy: -18.239
flat angles P-C4'-P energy: -12.030
tors. eta vs tors. theta energy: -14.046
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: 4, replica: 5
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -177.285857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.285857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.018118 (E_RNA)
where:
Base-Base interactions energy: -108.986
where: short stacking energy: -39.517
Base-Backbone interact. energy: -1.649
local terms energy: -67.383110
where:
bonds (distance) C4'-P energy: -16.392
bonds (distance) P-C4' energy: -16.796
flat angles C4'-P-C4' energy: -15.178
flat angles P-C4'-P energy: -9.157
tors. eta vs tors. theta energy: -9.859
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: 5, replica: 3
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -167.532599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.532599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.745862 (E_RNA)
where:
Base-Base interactions energy: -114.247
where: short stacking energy: -41.857
Base-Backbone interact. energy: 4.278
local terms energy: -63.776729
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -13.470
flat angles C4'-P-C4' energy: -17.461
flat angles P-C4'-P energy: -9.914
tors. eta vs tors. theta energy: -8.163
Dist. restrs. and SS energy: 6.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -157.868410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.868410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.040741 (E_RNA)
where:
Base-Base interactions energy: -109.910
where: short stacking energy: -34.150
Base-Backbone interact. energy: -0.344
local terms energy: -52.787273
where:
bonds (distance) C4'-P energy: -12.850
bonds (distance) P-C4' energy: -18.756
flat angles C4'-P-C4' energy: -13.176
flat angles P-C4'-P energy: -1.029
tors. eta vs tors. theta energy: -6.977
Dist. restrs. and SS energy: 5.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -158.802771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.802771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.195060 (E_RNA)
where:
Base-Base interactions energy: -97.530
where: short stacking energy: -42.799
Base-Backbone interact. energy: -0.693
local terms energy: -63.971978
where:
bonds (distance) C4'-P energy: -16.285
bonds (distance) P-C4' energy: -11.487
flat angles C4'-P-C4' energy: -12.640
flat angles P-C4'-P energy: -15.321
tors. eta vs tors. theta energy: -8.239
Dist. restrs. and SS energy: 3.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -105.397455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.397455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.844691 (E_RNA)
where:
Base-Base interactions energy: -64.998
where: short stacking energy: -24.488
Base-Backbone interact. energy: -0.483
local terms energy: -50.363827
where:
bonds (distance) C4'-P energy: -12.233
bonds (distance) P-C4' energy: -14.176
flat angles C4'-P-C4' energy: -15.421
flat angles P-C4'-P energy: -6.545
tors. eta vs tors. theta energy: -1.989
Dist. restrs. and SS energy: 10.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -242.634026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.634026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.680937 (E_RNA)
where:
Base-Base interactions energy: -159.213
where: short stacking energy: -70.919
Base-Backbone interact. energy: -0.342
local terms energy: -84.512690
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -20.913
flat angles C4'-P-C4' energy: -18.019
flat angles P-C4'-P energy: -9.107
tors. eta vs tors. theta energy: -19.439
Dist. restrs. and SS energy: 0.047 (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: 6
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -228.479444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.479444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.627301 (E_RNA)
where:
Base-Base interactions energy: -150.003
where: short stacking energy: -68.162
Base-Backbone interact. energy: -0.326
local terms energy: -78.363596
where:
bonds (distance) C4'-P energy: -16.172
bonds (distance) P-C4' energy: -12.860
flat angles C4'-P-C4' energy: -19.284
flat angles P-C4'-P energy: -11.715
tors. eta vs tors. theta energy: -18.332
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -220.995377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.995377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.218085 (E_RNA)
where:
Base-Base interactions energy: -139.140
where: short stacking energy: -59.798
Base-Backbone interact. energy: -0.422
local terms energy: -81.655448
where:
bonds (distance) C4'-P energy: -15.323
bonds (distance) P-C4' energy: -17.019
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -10.954
tors. eta vs tors. theta energy: -19.055
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -177.972396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.972396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.182692 (E_RNA)
where:
Base-Base interactions energy: -120.246
where: short stacking energy: -40.546
Base-Backbone interact. energy: -0.648
local terms energy: -59.288582
where:
bonds (distance) C4'-P energy: -13.722
bonds (distance) P-C4' energy: -13.324
flat angles C4'-P-C4' energy: -17.706
flat angles P-C4'-P energy: -7.774
tors. eta vs tors. theta energy: -6.762
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -172.591313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.591313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.315187 (E_RNA)
where:
Base-Base interactions energy: -114.859
where: short stacking energy: -42.350
Base-Backbone interact. energy: -0.576
local terms energy: -59.880177
where:
bonds (distance) C4'-P energy: -13.535
bonds (distance) P-C4' energy: -12.527
flat angles C4'-P-C4' energy: -14.533
flat angles P-C4'-P energy: -10.723
tors. eta vs tors. theta energy: -8.563
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -156.251889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.251889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.341684 (E_RNA)
where:
Base-Base interactions energy: -102.763
where: short stacking energy: -43.875
Base-Backbone interact. energy: -0.170
local terms energy: -56.408493
where:
bonds (distance) C4'-P energy: -13.946
bonds (distance) P-C4' energy: -13.888
flat angles C4'-P-C4' energy: -15.373
flat angles P-C4'-P energy: -2.571
tors. eta vs tors. theta energy: -10.630
Dist. restrs. and SS energy: 3.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -129.109014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.109014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.030926 (E_RNA)
where:
Base-Base interactions energy: -79.881
where: short stacking energy: -30.882
Base-Backbone interact. energy: -0.637
local terms energy: -55.626335
where:
bonds (distance) C4'-P energy: -8.362
bonds (distance) P-C4' energy: -18.597
flat angles C4'-P-C4' energy: -11.526
flat angles P-C4'-P energy: -11.372
tors. eta vs tors. theta energy: -5.770
Dist. restrs. and SS energy: 6.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -134.915635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.915635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.095491 (E_RNA)
where:
Base-Base interactions energy: -86.116
where: short stacking energy: -39.014
Base-Backbone interact. energy: 0.719
local terms energy: -56.490822
where:
bonds (distance) C4'-P energy: -17.187
bonds (distance) P-C4' energy: -12.792
flat angles C4'-P-C4' energy: -9.886
flat angles P-C4'-P energy: -7.571
tors. eta vs tors. theta energy: -9.055
Dist. restrs. and SS energy: 3.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.792 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -239.459338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.459338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.822211 (E_RNA)
where:
Base-Base interactions energy: -160.720
where: short stacking energy: -75.781
Base-Backbone interact. energy: -0.266
local terms energy: -80.245166
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -15.763
flat angles C4'-P-C4' energy: -17.397
flat angles P-C4'-P energy: -10.600
tors. eta vs tors. theta energy: -20.780
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -217.727884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.727884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.059664 (E_RNA)
where:
Base-Base interactions energy: -144.359
where: short stacking energy: -64.978
Base-Backbone interact. energy: -0.318
local terms energy: -74.794012
where:
bonds (distance) C4'-P energy: -10.117
bonds (distance) P-C4' energy: -15.955
flat angles C4'-P-C4' energy: -18.087
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -17.238
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -204.421632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.421632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.830600 (E_RNA)
where:
Base-Base interactions energy: -135.231
where: short stacking energy: -54.898
Base-Backbone interact. energy: -0.829
local terms energy: -68.770837
where:
bonds (distance) C4'-P energy: -13.966
bonds (distance) P-C4' energy: -18.570
flat angles C4'-P-C4' energy: -11.407
flat angles P-C4'-P energy: -9.280
tors. eta vs tors. theta energy: -15.548
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -165.992502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.992502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.183042 (E_RNA)
where:
Base-Base interactions energy: -107.555
where: short stacking energy: -41.643
Base-Backbone interact. energy: -0.492
local terms energy: -61.136842
where:
bonds (distance) C4'-P energy: -18.367
bonds (distance) P-C4' energy: -13.470
flat angles C4'-P-C4' energy: -13.749
flat angles P-C4'-P energy: -9.470
tors. eta vs tors. theta energy: -6.081
Dist. restrs. and SS energy: 3.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -173.560842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.560842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.082743 (E_RNA)
where:
Base-Base interactions energy: -117.327
where: short stacking energy: -38.843
Base-Backbone interact. energy: -0.213
local terms energy: -57.542234
where:
bonds (distance) C4'-P energy: -9.996
bonds (distance) P-C4' energy: -18.329
flat angles C4'-P-C4' energy: -15.654
flat angles P-C4'-P energy: -7.256
tors. eta vs tors. theta energy: -6.308
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -148.150676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.150676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.121418 (E_RNA)
where:
Base-Base interactions energy: -98.140
where: short stacking energy: -39.310
Base-Backbone interact. energy: -0.420
local terms energy: -54.561071
where:
bonds (distance) C4'-P energy: -13.110
bonds (distance) P-C4' energy: -12.273
flat angles C4'-P-C4' energy: -12.503
flat angles P-C4'-P energy: -6.518
tors. eta vs tors. theta energy: -10.157
Dist. restrs. and SS energy: 4.971 (S_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: 413
Temperature: 1.285714
Total energy: -153.324546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.324546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.461882 (E_RNA)
where:
Base-Base interactions energy: -101.498
where: short stacking energy: -40.889
Base-Backbone interact. energy: -0.120
local terms energy: -58.843951
where:
bonds (distance) C4'-P energy: -17.415
bonds (distance) P-C4' energy: -11.143
flat angles C4'-P-C4' energy: -11.099
flat angles P-C4'-P energy: -8.201
tors. eta vs tors. theta energy: -10.986
Dist. restrs. and SS energy: 7.137 (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: 2
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -128.648558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.648558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.895027 (E_RNA)
where:
Base-Base interactions energy: -91.018
where: short stacking energy: -39.079
Base-Backbone interact. energy: -0.558
local terms energy: -46.427780
where:
bonds (distance) C4'-P energy: -12.511
bonds (distance) P-C4' energy: -16.646
flat angles C4'-P-C4' energy: -6.235
flat angles P-C4'-P energy: -6.566
tors. eta vs tors. theta energy: -4.470
Dist. restrs. and SS energy: 7.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -238.953583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.953583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.693472 (E_RNA)
where:
Base-Base interactions energy: -157.917
where: short stacking energy: -72.730
Base-Backbone interact. energy: -0.327
local terms energy: -82.221104
where:
bonds (distance) C4'-P energy: -17.169
bonds (distance) P-C4' energy: -17.730
flat angles C4'-P-C4' energy: -13.855
flat angles P-C4'-P energy: -13.455
tors. eta vs tors. theta energy: -20.012
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -209.303102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.303102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.353033 (E_RNA)
where:
Base-Base interactions energy: -136.769
where: short stacking energy: -57.475
Base-Backbone interact. energy: -0.992
local terms energy: -71.591641
where:
bonds (distance) C4'-P energy: -18.484
bonds (distance) P-C4' energy: -15.856
flat angles C4'-P-C4' energy: -15.605
flat angles P-C4'-P energy: -9.119
tors. eta vs tors. theta energy: -12.528
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: 4
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -201.327177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.327177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.248554 (E_RNA)
where:
Base-Base interactions energy: -131.343
where: short stacking energy: -54.579
Base-Backbone interact. energy: -1.192
local terms energy: -69.970090
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -19.700
flat angles C4'-P-C4' energy: -14.208
flat angles P-C4'-P energy: -6.216
tors. eta vs tors. theta energy: -11.781
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -152.535521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.535521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.687273 (E_RNA)
where:
Base-Base interactions energy: -93.573
where: short stacking energy: -43.453
Base-Backbone interact. energy: -0.569
local terms energy: -63.545188
where:
bonds (distance) C4'-P energy: -14.529
bonds (distance) P-C4' energy: -16.569
flat angles C4'-P-C4' energy: -9.988
flat angles P-C4'-P energy: -11.379
tors. eta vs tors. theta energy: -11.080
Dist. restrs. and SS energy: 5.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -142.143037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.143037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.477921 (E_RNA)
where:
Base-Base interactions energy: -92.075
where: short stacking energy: -35.557
Base-Backbone interact. energy: -0.601
local terms energy: -58.802211
where:
bonds (distance) C4'-P energy: -12.543
bonds (distance) P-C4' energy: -20.278
flat angles C4'-P-C4' energy: -7.144
flat angles P-C4'-P energy: -10.341
tors. eta vs tors. theta energy: -8.497
Dist. restrs. and SS energy: 9.335 (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: 5
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -156.642732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.642732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.905615 (E_RNA)
where:
Base-Base interactions energy: -108.220
where: short stacking energy: -39.585
Base-Backbone interact. energy: -0.532
local terms energy: -48.274200
where:
bonds (distance) C4'-P energy: -15.486
bonds (distance) P-C4' energy: -7.819
flat angles C4'-P-C4' energy: -15.831
flat angles P-C4'-P energy: -4.826
tors. eta vs tors. theta energy: -4.312
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -124.051348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.051348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.413162 (E_RNA)
where:
Base-Base interactions energy: -79.919
where: short stacking energy: -26.426
Base-Backbone interact. energy: 0.992
local terms energy: -49.647644
where:
bonds (distance) C4'-P energy: -12.765
bonds (distance) P-C4' energy: -15.744
flat angles C4'-P-C4' energy: -13.914
flat angles P-C4'-P energy: -9.299
tors. eta vs tors. theta energy: 2.073
Dist. restrs. and SS energy: 4.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -146.178554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.178554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.752202 (E_RNA)
where:
Base-Base interactions energy: -86.774
where: short stacking energy: -30.392
Base-Backbone interact. energy: -0.029
local terms energy: -63.949042
where:
bonds (distance) C4'-P energy: -18.531
bonds (distance) P-C4' energy: -17.952
flat angles C4'-P-C4' energy: -15.797
flat angles P-C4'-P energy: -1.346
tors. eta vs tors. theta energy: -10.323
Dist. restrs. and SS energy: 4.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -239.854358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.854358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.961246 (E_RNA)
where:
Base-Base interactions energy: -157.346
where: short stacking energy: -64.061
Base-Backbone interact. energy: -0.357
local terms energy: -83.776637
where:
bonds (distance) C4'-P energy: -17.477
bonds (distance) P-C4' energy: -17.217
flat angles C4'-P-C4' energy: -17.354
flat angles P-C4'-P energy: -11.625
tors. eta vs tors. theta energy: -20.103
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -213.821787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.821787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.001874 (E_RNA)
where:
Base-Base interactions energy: -137.479
where: short stacking energy: -51.732
Base-Backbone interact. energy: 0.070
local terms energy: -76.593316
where:
bonds (distance) C4'-P energy: -15.122
bonds (distance) P-C4' energy: -20.413
flat angles C4'-P-C4' energy: -18.660
flat angles P-C4'-P energy: -8.157
tors. eta vs tors. theta energy: -14.242
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: 3, replica: 6
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -200.459130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.459130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.531610 (E_RNA)
where:
Base-Base interactions energy: -128.620
where: short stacking energy: -52.830
Base-Backbone interact. energy: -0.612
local terms energy: -71.300004
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -18.725
flat angles C4'-P-C4' energy: -14.549
flat angles P-C4'-P energy: -6.463
tors. eta vs tors. theta energy: -13.870
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: 4, replica: 3
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -175.617192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.617192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.069445 (E_RNA)
where:
Base-Base interactions energy: -108.355
where: short stacking energy: -41.047
Base-Backbone interact. energy: -0.342
local terms energy: -71.559172
where:
bonds (distance) C4'-P energy: -18.703
bonds (distance) P-C4' energy: -15.142
flat angles C4'-P-C4' energy: -16.047
flat angles P-C4'-P energy: -10.987
tors. eta vs tors. theta energy: -10.682
Dist. restrs. and SS energy: 4.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -150.706669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.706669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.445854 (E_RNA)
where:
Base-Base interactions energy: -102.978
where: short stacking energy: -37.139
Base-Backbone interact. energy: -0.417
local terms energy: -50.051001
where:
bonds (distance) C4'-P energy: -15.597
bonds (distance) P-C4' energy: -11.907
flat angles C4'-P-C4' energy: -10.385
flat angles P-C4'-P energy: -9.712
tors. eta vs tors. theta energy: -2.450
Dist. restrs. and SS energy: 2.739 (S_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: -141.319178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.319178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.725195 (E_RNA)
where:
Base-Base interactions energy: -92.373
where: short stacking energy: -32.094
Base-Backbone interact. energy: -1.235
local terms energy: -50.674249
where:
bonds (distance) C4'-P energy: -13.224
bonds (distance) P-C4' energy: -19.439
flat angles C4'-P-C4' energy: -6.724
flat angles P-C4'-P energy: -5.721
tors. eta vs tors. theta energy: -5.567
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -138.608692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.608692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.352797 (E_RNA)
where:
Base-Base interactions energy: -84.382
where: short stacking energy: -27.028
Base-Backbone interact. energy: -0.837
local terms energy: -55.133412
where:
bonds (distance) C4'-P energy: -13.432
bonds (distance) P-C4' energy: -17.479
flat angles C4'-P-C4' energy: -11.197
flat angles P-C4'-P energy: -10.828
tors. eta vs tors. theta energy: -2.198
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -128.196717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.196717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.074363 (E_RNA)
where:
Base-Base interactions energy: -80.827
where: short stacking energy: -27.949
Base-Backbone interact. energy: -0.165
local terms energy: -54.172271
where:
bonds (distance) C4'-P energy: -11.607
bonds (distance) P-C4' energy: -17.538
flat angles C4'-P-C4' energy: -9.382
flat angles P-C4'-P energy: -9.818
tors. eta vs tors. theta energy: -5.828
Dist. restrs. and SS energy: 5.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -236.181308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.181308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.266111 (E_RNA)
where:
Base-Base interactions energy: -152.226
where: short stacking energy: -65.859
Base-Backbone interact. energy: -0.346
local terms energy: -83.879822
where:
bonds (distance) C4'-P energy: -18.413
bonds (distance) P-C4' energy: -17.597
flat angles C4'-P-C4' energy: -18.020
flat angles P-C4'-P energy: -12.834
tors. eta vs tors. theta energy: -17.016
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -209.760598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.760598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.853193 (E_RNA)
where:
Base-Base interactions energy: -139.015
where: short stacking energy: -54.416
Base-Backbone interact. energy: -0.342
local terms energy: -70.496105
where:
bonds (distance) C4'-P energy: -12.786
bonds (distance) P-C4' energy: -16.058
flat angles C4'-P-C4' energy: -16.952
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -10.851
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -201.667994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.667994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.790246 (E_RNA)
where:
Base-Base interactions energy: -127.827
where: short stacking energy: -46.648
Base-Backbone interact. energy: -1.114
local terms energy: -73.848766
where:
bonds (distance) C4'-P energy: -13.420
bonds (distance) P-C4' energy: -16.331
flat angles C4'-P-C4' energy: -19.341
flat angles P-C4'-P energy: -12.538
tors. eta vs tors. theta energy: -12.219
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -179.522753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.522753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.957811 (E_RNA)
where:
Base-Base interactions energy: -112.724
where: short stacking energy: -45.565
Base-Backbone interact. energy: -0.311
local terms energy: -69.368024
where:
bonds (distance) C4'-P energy: -15.805
bonds (distance) P-C4' energy: -19.634
flat angles C4'-P-C4' energy: -16.696
flat angles P-C4'-P energy: -7.489
tors. eta vs tors. theta energy: -9.744
Dist. restrs. and SS energy: 2.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -160.145678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.145678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.938950 (E_RNA)
where:
Base-Base interactions energy: -108.585
where: short stacking energy: -47.630
Base-Backbone interact. energy: -0.340
local terms energy: -57.857233
where:
bonds (distance) C4'-P energy: -13.067
bonds (distance) P-C4' energy: -14.551
flat angles C4'-P-C4' energy: -7.986
flat angles P-C4'-P energy: -12.662
tors. eta vs tors. theta energy: -9.592
Dist. restrs. and SS energy: 3.793 (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: 7
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -135.153360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.153360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.996261 (E_RNA)
where:
Base-Base interactions energy: -79.635
where: short stacking energy: -28.009
Base-Backbone interact. energy: -1.367
local terms energy: -58.994193
where:
bonds (distance) C4'-P energy: -14.459
bonds (distance) P-C4' energy: -14.894
flat angles C4'-P-C4' energy: -17.864
flat angles P-C4'-P energy: -6.657
tors. eta vs tors. theta energy: -5.120
Dist. restrs. and SS energy: 4.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -139.806681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.806681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.322671 (E_RNA)
where:
Base-Base interactions energy: -87.093
where: short stacking energy: -37.748
Base-Backbone interact. energy: -0.049
local terms energy: -59.181096
where:
bonds (distance) C4'-P energy: -16.972
bonds (distance) P-C4' energy: -18.231
flat angles C4'-P-C4' energy: -16.453
flat angles P-C4'-P energy: -1.877
tors. eta vs tors. theta energy: -5.648
Dist. restrs. and SS energy: 6.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -135.979617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.979617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.676856 (E_RNA)
where:
Base-Base interactions energy: -87.661
where: short stacking energy: -17.660
Base-Backbone interact. energy: -0.258
local terms energy: -50.511156
where:
bonds (distance) C4'-P energy: -17.072
bonds (distance) P-C4' energy: -13.955
flat angles C4'-P-C4' energy: -7.905
flat angles P-C4'-P energy: -6.939
tors. eta vs tors. theta energy: -4.641
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -244.212644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.212644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.637620 (E_RNA)
where:
Base-Base interactions energy: -156.421
where: short stacking energy: -70.232
Base-Backbone interact. energy: -0.193
local terms energy: -88.073848
where:
bonds (distance) C4'-P energy: -16.654
bonds (distance) P-C4' energy: -17.343
flat angles C4'-P-C4' energy: -20.391
flat angles P-C4'-P energy: -13.140
tors. eta vs tors. theta energy: -20.547
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -230.100023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.100023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.262030 (E_RNA)
where:
Base-Base interactions energy: -151.634
where: short stacking energy: -68.295
Base-Backbone interact. energy: -0.042
local terms energy: -79.016872
where:
bonds (distance) C4'-P energy: -15.629
bonds (distance) P-C4' energy: -18.512
flat angles C4'-P-C4' energy: -16.812
flat angles P-C4'-P energy: -10.944
tors. eta vs tors. theta energy: -17.120
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -191.403087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.403087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.496060 (E_RNA)
where:
Base-Base interactions energy: -121.604
where: short stacking energy: -42.179
Base-Backbone interact. energy: -0.795
local terms energy: -69.097131
where:
bonds (distance) C4'-P energy: -14.091
bonds (distance) P-C4' energy: -14.029
flat angles C4'-P-C4' energy: -15.393
flat angles P-C4'-P energy: -11.570
tors. eta vs tors. theta energy: -14.014
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: 2
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -176.862655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.862655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.381993 (E_RNA)
where:
Base-Base interactions energy: -119.766
where: short stacking energy: -52.438
Base-Backbone interact. energy: -0.547
local terms energy: -60.217009
where:
bonds (distance) C4'-P energy: -10.912
bonds (distance) P-C4' energy: -12.258
flat angles C4'-P-C4' energy: -12.724
flat angles P-C4'-P energy: -12.801
tors. eta vs tors. theta energy: -11.523
Dist. restrs. and SS energy: 2.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -164.574715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.574715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.877647 (E_RNA)
where:
Base-Base interactions energy: -106.307
where: short stacking energy: -40.299
Base-Backbone interact. energy: -0.420
local terms energy: -61.151148
where:
bonds (distance) C4'-P energy: -13.448
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -14.171
flat angles P-C4'-P energy: -9.564
tors. eta vs tors. theta energy: -6.083
Dist. restrs. and SS energy: 3.303 (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: 417
Temperature: 1.221429
Total energy: -156.011077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.011077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.707939 (E_RNA)
where:
Base-Base interactions energy: -90.897
where: short stacking energy: -36.228
Base-Backbone interact. energy: 1.194
local terms energy: -69.005549
where:
bonds (distance) C4'-P energy: -17.498
bonds (distance) P-C4' energy: -18.180
flat angles C4'-P-C4' energy: -14.485
flat angles P-C4'-P energy: -12.441
tors. eta vs tors. theta energy: -6.401
Dist. restrs. and SS energy: 2.697 (S_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: 417
Temperature: 1.285714
Total energy: -128.830554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.830554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.107201 (E_RNA)
where:
Base-Base interactions energy: -85.924
where: short stacking energy: -35.143
Base-Backbone interact. energy: -0.330
local terms energy: -52.853387
where:
bonds (distance) C4'-P energy: -12.854
bonds (distance) P-C4' energy: -14.103
flat angles C4'-P-C4' energy: -12.609
flat angles P-C4'-P energy: -4.960
tors. eta vs tors. theta energy: -8.327
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: 8, replica: 5
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -145.214284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.214284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.046931 (E_RNA)
where:
Base-Base interactions energy: -91.569
where: short stacking energy: -33.380
Base-Backbone interact. energy: -0.933
local terms energy: -54.544686
where:
bonds (distance) C4'-P energy: -13.982
bonds (distance) P-C4' energy: -14.421
flat angles C4'-P-C4' energy: -8.495
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -6.536
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -232.240293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.240293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.496728 (E_RNA)
where:
Base-Base interactions energy: -149.236
where: short stacking energy: -67.576
Base-Backbone interact. energy: -0.280
local terms energy: -82.980735
where:
bonds (distance) C4'-P energy: -17.402
bonds (distance) P-C4' energy: -20.891
flat angles C4'-P-C4' energy: -17.415
flat angles P-C4'-P energy: -10.554
tors. eta vs tors. theta energy: -16.719
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -236.297444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.297444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.350520 (E_RNA)
where:
Base-Base interactions energy: -152.154
where: short stacking energy: -66.161
Base-Backbone interact. energy: -0.417
local terms energy: -83.779653
where:
bonds (distance) C4'-P energy: -16.507
bonds (distance) P-C4' energy: -14.275
flat angles C4'-P-C4' energy: -18.012
flat angles P-C4'-P energy: -15.298
tors. eta vs tors. theta energy: -19.687
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: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -213.377032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.377032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.438751 (E_RNA)
where:
Base-Base interactions energy: -144.348
where: short stacking energy: -60.897
Base-Backbone interact. energy: -0.645
local terms energy: -68.445079
where:
bonds (distance) C4'-P energy: -18.243
bonds (distance) P-C4' energy: -16.952
flat angles C4'-P-C4' energy: -10.040
flat angles P-C4'-P energy: -9.588
tors. eta vs tors. theta energy: -13.622
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: 4, replica: 2
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -181.450477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.450477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.828501 (E_RNA)
where:
Base-Base interactions energy: -115.907
where: short stacking energy: -45.057
Base-Backbone interact. energy: -0.631
local terms energy: -67.290382
where:
bonds (distance) C4'-P energy: -19.104
bonds (distance) P-C4' energy: -12.774
flat angles C4'-P-C4' energy: -15.898
flat angles P-C4'-P energy: -7.630
tors. eta vs tors. theta energy: -11.885
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -152.303300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.303300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.058720 (E_RNA)
where:
Base-Base interactions energy: -91.804
where: short stacking energy: -36.322
Base-Backbone interact. energy: -1.445
local terms energy: -63.809510
where:
bonds (distance) C4'-P energy: -13.749
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -14.633
flat angles P-C4'-P energy: -10.454
tors. eta vs tors. theta energy: -6.726
Dist. restrs. and SS energy: 4.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -156.209413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.209413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.641612 (E_RNA)
where:
Base-Base interactions energy: -105.502
where: short stacking energy: -42.619
Base-Backbone interact. energy: -0.156
local terms energy: -56.554336
where:
bonds (distance) C4'-P energy: -11.289
bonds (distance) P-C4' energy: -14.664
flat angles C4'-P-C4' energy: -15.125
flat angles P-C4'-P energy: -5.281
tors. eta vs tors. theta energy: -10.196
Dist. restrs. and SS energy: 5.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -184.942408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.942408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.251285 (E_RNA)
where:
Base-Base interactions energy: -119.514
where: short stacking energy: -41.439
Base-Backbone interact. energy: -0.826
local terms energy: -64.911799
where:
bonds (distance) C4'-P energy: -16.893
bonds (distance) P-C4' energy: -18.781
flat angles C4'-P-C4' energy: -10.370
flat angles P-C4'-P energy: -9.943
tors. eta vs tors. theta energy: -8.925
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: 8, replica: 8
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -110.274978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.274978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.992878 (E_RNA)
where:
Base-Base interactions energy: -78.772
where: short stacking energy: -31.147
Base-Backbone interact. energy: -0.934
local terms energy: -46.286960
where:
bonds (distance) C4'-P energy: -12.377
bonds (distance) P-C4' energy: -12.232
flat angles C4'-P-C4' energy: -9.179
flat angles P-C4'-P energy: -10.604
tors. eta vs tors. theta energy: -1.894
Dist. restrs. and SS energy: 15.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -235.147206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.147206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.625312 (E_RNA)
where:
Base-Base interactions energy: -155.116
where: short stacking energy: -70.133
Base-Backbone interact. energy: -0.171
local terms energy: -80.337803
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -15.976
flat angles C4'-P-C4' energy: -15.760
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -18.314
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -230.149329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.149329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.174351 (E_RNA)
where:
Base-Base interactions energy: -150.810
where: short stacking energy: -66.484
Base-Backbone interact. energy: -0.345
local terms energy: -79.018938
where:
bonds (distance) C4'-P energy: -19.282
bonds (distance) P-C4' energy: -13.488
flat angles C4'-P-C4' energy: -18.176
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: -17.163
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: 3, replica: 4
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -199.926580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.926580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.453598 (E_RNA)
where:
Base-Base interactions energy: -131.832
where: short stacking energy: -52.165
Base-Backbone interact. energy: -1.088
local terms energy: -69.533440
where:
bonds (distance) C4'-P energy: -15.262
bonds (distance) P-C4' energy: -16.740
flat angles C4'-P-C4' energy: -15.185
flat angles P-C4'-P energy: -10.541
tors. eta vs tors. theta energy: -11.805
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -167.353413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.353413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.422903 (E_RNA)
where:
Base-Base interactions energy: -103.886
where: short stacking energy: -36.032
Base-Backbone interact. energy: -0.626
local terms energy: -64.911380
where:
bonds (distance) C4'-P energy: -13.717
bonds (distance) P-C4' energy: -14.860
flat angles C4'-P-C4' energy: -12.281
flat angles P-C4'-P energy: -13.318
tors. eta vs tors. theta energy: -10.736
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -158.792359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.792359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.301761 (E_RNA)
where:
Base-Base interactions energy: -111.628
where: short stacking energy: -48.156
Base-Backbone interact. energy: -0.197
local terms energy: -50.516234
where:
bonds (distance) C4'-P energy: -7.276
bonds (distance) P-C4' energy: -15.572
flat angles C4'-P-C4' energy: -10.288
flat angles P-C4'-P energy: -6.480
tors. eta vs tors. theta energy: -10.901
Dist. restrs. and SS energy: 3.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -178.159189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.159189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.649329 (E_RNA)
where:
Base-Base interactions energy: -115.446
where: short stacking energy: -40.809
Base-Backbone interact. energy: -0.922
local terms energy: -62.281099
where:
bonds (distance) C4'-P energy: -12.525
bonds (distance) P-C4' energy: -14.997
flat angles C4'-P-C4' energy: -14.882
flat angles P-C4'-P energy: -8.997
tors. eta vs tors. theta energy: -10.880
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: 7, replica: 3
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -178.779670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.779670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.774404 (E_RNA)
where:
Base-Base interactions energy: -125.567
where: short stacking energy: -53.896
Base-Backbone interact. energy: -0.736
local terms energy: -53.471540
where:
bonds (distance) C4'-P energy: -15.580
bonds (distance) P-C4' energy: -8.535
flat angles C4'-P-C4' energy: -5.765
flat angles P-C4'-P energy: -10.425
tors. eta vs tors. theta energy: -13.166
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -111.889376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.889376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.377386 (E_RNA)
where:
Base-Base interactions energy: -78.115
where: short stacking energy: -24.781
Base-Backbone interact. energy: -0.311
local terms energy: -39.951404
where:
bonds (distance) C4'-P energy: -12.509
bonds (distance) P-C4' energy: -13.334
flat angles C4'-P-C4' energy: -8.632
flat angles P-C4'-P energy: -3.068
tors. eta vs tors. theta energy: -2.408
Dist. restrs. and SS energy: 6.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -233.544075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.544075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.620420 (E_RNA)
where:
Base-Base interactions energy: -151.060
where: short stacking energy: -65.882
Base-Backbone interact. energy: -0.679
local terms energy: -81.881517
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -17.379
flat angles C4'-P-C4' energy: -14.044
flat angles P-C4'-P energy: -15.592
tors. eta vs tors. theta energy: -16.497
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: 6
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -225.424423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.424423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.508549 (E_RNA)
where:
Base-Base interactions energy: -147.969
where: short stacking energy: -67.710
Base-Backbone interact. energy: -0.516
local terms energy: -77.023314
where:
bonds (distance) C4'-P energy: -14.433
bonds (distance) P-C4' energy: -20.598
flat angles C4'-P-C4' energy: -15.294
flat angles P-C4'-P energy: -11.666
tors. eta vs tors. theta energy: -15.032
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: 3, replica: 4
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -213.493169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.493169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.602569 (E_RNA)
where:
Base-Base interactions energy: -146.102
where: short stacking energy: -59.120
Base-Backbone interact. energy: -0.809
local terms energy: -66.691366
where:
bonds (distance) C4'-P energy: -14.359
bonds (distance) P-C4' energy: -14.088
flat angles C4'-P-C4' energy: -13.974
flat angles P-C4'-P energy: -10.146
tors. eta vs tors. theta energy: -14.125
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: 4, replica: 7
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -174.232335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.232335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.490660 (E_RNA)
where:
Base-Base interactions energy: -114.804
where: short stacking energy: -46.578
Base-Backbone interact. energy: -0.664
local terms energy: -61.022005
where:
bonds (distance) C4'-P energy: -14.686
bonds (distance) P-C4' energy: -15.097
flat angles C4'-P-C4' energy: -14.847
flat angles P-C4'-P energy: -5.779
tors. eta vs tors. theta energy: -10.613
Dist. restrs. and SS energy: 2.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -170.083974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.083974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.913180 (E_RNA)
where:
Base-Base interactions energy: -116.320
where: short stacking energy: -41.804
Base-Backbone interact. energy: -0.774
local terms energy: -57.036044
where:
bonds (distance) C4'-P energy: -16.389
bonds (distance) P-C4' energy: -13.364
flat angles C4'-P-C4' energy: -6.647
flat angles P-C4'-P energy: -9.256
tors. eta vs tors. theta energy: -11.381
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -140.317751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.317751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.948129 (E_RNA)
where:
Base-Base interactions energy: -88.544
where: short stacking energy: -28.481
Base-Backbone interact. energy: -0.445
local terms energy: -59.007590
where:
bonds (distance) C4'-P energy: -13.660
bonds (distance) P-C4' energy: -18.552
flat angles C4'-P-C4' energy: -9.150
flat angles P-C4'-P energy: -9.838
tors. eta vs tors. theta energy: -7.809
Dist. restrs. and SS energy: 7.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -153.331006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.331006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.240670 (E_RNA)
where:
Base-Base interactions energy: -90.874
where: short stacking energy: -33.777
Base-Backbone interact. energy: -0.916
local terms energy: -64.812878
where:
bonds (distance) C4'-P energy: -16.275
bonds (distance) P-C4' energy: -16.238
flat angles C4'-P-C4' energy: -15.116
flat angles P-C4'-P energy: -7.447
tors. eta vs tors. theta energy: -9.738
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -111.508158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.508158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.088932 (E_RNA)
where:
Base-Base interactions energy: -80.348
where: short stacking energy: -31.313
Base-Backbone interact. energy: -0.295
local terms energy: -40.445263
where:
bonds (distance) C4'-P energy: -12.463
bonds (distance) P-C4' energy: -14.854
flat angles C4'-P-C4' energy: -3.929
flat angles P-C4'-P energy: -3.342
tors. eta vs tors. theta energy: -5.856
Dist. restrs. and SS energy: 9.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -232.395815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.395815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.627297 (E_RNA)
where:
Base-Base interactions energy: -150.557
where: short stacking energy: -62.448
Base-Backbone interact. energy: -0.546
local terms energy: -81.524671
where:
bonds (distance) C4'-P energy: -18.028
bonds (distance) P-C4' energy: -16.045
flat angles C4'-P-C4' energy: -16.174
flat angles P-C4'-P energy: -14.762
tors. eta vs tors. theta energy: -16.517
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -223.000989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.000989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.135133 (E_RNA)
where:
Base-Base interactions energy: -145.306
where: short stacking energy: -62.038
Base-Backbone interact. energy: -1.188
local terms energy: -76.640769
where:
bonds (distance) C4'-P energy: -16.429
bonds (distance) P-C4' energy: -14.458
flat angles C4'-P-C4' energy: -17.735
flat angles P-C4'-P energy: -11.084
tors. eta vs tors. theta energy: -16.936
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: 6
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -225.353467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.353467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.485785 (E_RNA)
where:
Base-Base interactions energy: -146.394
where: short stacking energy: -64.311
Base-Backbone interact. energy: -0.125
local terms energy: -78.966522
where:
bonds (distance) C4'-P energy: -15.018
bonds (distance) P-C4' energy: -18.409
flat angles C4'-P-C4' energy: -16.493
flat angles P-C4'-P energy: -12.711
tors. eta vs tors. theta energy: -16.335
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: 5
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -199.944657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.944657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.001881 (E_RNA)
where:
Base-Base interactions energy: -126.132
where: short stacking energy: -43.178
Base-Backbone interact. energy: -1.086
local terms energy: -75.119900
where:
bonds (distance) C4'-P energy: -16.218
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -17.833
flat angles P-C4'-P energy: -11.327
tors. eta vs tors. theta energy: -10.899
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -177.352294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.352294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.272997 (E_RNA)
where:
Base-Base interactions energy: -121.518
where: short stacking energy: -46.553
Base-Backbone interact. energy: -1.037
local terms energy: -55.718055
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -10.950
flat angles C4'-P-C4' energy: -11.467
flat angles P-C4'-P energy: -8.144
tors. eta vs tors. theta energy: -9.356
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -171.720624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.720624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.173846 (E_RNA)
where:
Base-Base interactions energy: -121.805
where: short stacking energy: -42.433
Base-Backbone interact. energy: 0.230
local terms energy: -54.040940
where:
bonds (distance) C4'-P energy: -13.548
bonds (distance) P-C4' energy: -15.610
flat angles C4'-P-C4' energy: -12.110
flat angles P-C4'-P energy: -0.906
tors. eta vs tors. theta energy: -11.867
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -95.856644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.856644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.859593 (E_RNA)
where:
Base-Base interactions energy: -53.635
where: short stacking energy: -20.397
Base-Backbone interact. energy: -0.199
local terms energy: -50.025465
where:
bonds (distance) C4'-P energy: -14.372
bonds (distance) P-C4' energy: -13.805
flat angles C4'-P-C4' energy: -15.539
flat angles P-C4'-P energy: -4.120
tors. eta vs tors. theta energy: -2.190
Dist. restrs. and SS energy: 8.003 (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: 8
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -91.843852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.843852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.889770 (E_RNA)
where:
Base-Base interactions energy: -47.483
where: short stacking energy: -20.880
Base-Backbone interact. energy: -0.408
local terms energy: -52.998353
where:
bonds (distance) C4'-P energy: -13.071
bonds (distance) P-C4' energy: -16.399
flat angles C4'-P-C4' energy: -14.542
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: 0.472
Dist. restrs. and SS energy: 9.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -226.970828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.970828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.399257 (E_RNA)
where:
Base-Base interactions energy: -150.398
where: short stacking energy: -59.236
Base-Backbone interact. energy: -1.243
local terms energy: -75.758760
where:
bonds (distance) C4'-P energy: -16.045
bonds (distance) P-C4' energy: -16.293
flat angles C4'-P-C4' energy: -16.825
flat angles P-C4'-P energy: -9.058
tors. eta vs tors. theta energy: -17.537
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: 2, replica: 1
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -217.417678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.417678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.954735 (E_RNA)
where:
Base-Base interactions energy: -142.611
where: short stacking energy: -58.328
Base-Backbone interact. energy: -0.799
local terms energy: -74.544634
where:
bonds (distance) C4'-P energy: -18.675
bonds (distance) P-C4' energy: -13.734
flat angles C4'-P-C4' energy: -16.141
flat angles P-C4'-P energy: -12.410
tors. eta vs tors. theta energy: -13.585
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: 6
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -210.448889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.448889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.948169 (E_RNA)
where:
Base-Base interactions energy: -140.698
where: short stacking energy: -60.546
Base-Backbone interact. energy: -0.371
local terms energy: -70.372852
where:
bonds (distance) C4'-P energy: -12.072
bonds (distance) P-C4' energy: -17.737
flat angles C4'-P-C4' energy: -16.960
flat angles P-C4'-P energy: -9.058
tors. eta vs tors. theta energy: -14.545
Dist. restrs. and SS energy: 0.499 (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: 5
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -203.879126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.879126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.165678 (E_RNA)
where:
Base-Base interactions energy: -130.887
where: short stacking energy: -47.895
Base-Backbone interact. energy: -1.151
local terms energy: -74.002249
where:
bonds (distance) C4'-P energy: -18.031
bonds (distance) P-C4' energy: -19.141
flat angles C4'-P-C4' energy: -13.875
flat angles P-C4'-P energy: -12.651
tors. eta vs tors. theta energy: -10.305
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -190.840151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.840151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.940477 (E_RNA)
where:
Base-Base interactions energy: -130.142
where: short stacking energy: -45.643
Base-Backbone interact. energy: -0.983
local terms energy: -59.815299
where:
bonds (distance) C4'-P energy: -12.591
bonds (distance) P-C4' energy: -15.208
flat angles C4'-P-C4' energy: -18.165
flat angles P-C4'-P energy: -5.066
tors. eta vs tors. theta energy: -8.785
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: 6, replica: 3
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -164.301738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.301738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.069476 (E_RNA)
where:
Base-Base interactions energy: -105.078
where: short stacking energy: -46.652
Base-Backbone interact. energy: -0.622
local terms energy: -64.369779
where:
bonds (distance) C4'-P energy: -18.429
bonds (distance) P-C4' energy: -13.266
flat angles C4'-P-C4' energy: -11.833
flat angles P-C4'-P energy: -10.028
tors. eta vs tors. theta energy: -10.814
Dist. restrs. and SS energy: 5.768 (S_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: 422
Temperature: 1.285714
Total energy: -117.291495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.291495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.695962 (E_RNA)
where:
Base-Base interactions energy: -86.683
where: short stacking energy: -29.784
Base-Backbone interact. energy: -0.530
local terms energy: -45.482787
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -11.569
flat angles C4'-P-C4' energy: -10.180
flat angles P-C4'-P energy: -6.877
tors. eta vs tors. theta energy: -3.256
Dist. restrs. and SS energy: 15.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -98.990581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.990581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.991287 (E_RNA)
where:
Base-Base interactions energy: -60.331
where: short stacking energy: -21.830
Base-Backbone interact. energy: -0.456
local terms energy: -47.945840
where:
bonds (distance) C4'-P energy: -11.519
bonds (distance) P-C4' energy: -12.895
flat angles C4'-P-C4' energy: -14.383
flat angles P-C4'-P energy: -5.485
tors. eta vs tors. theta energy: -3.664
Dist. restrs. and SS energy: 9.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -223.308847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.308847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.512438 (E_RNA)
where:
Base-Base interactions energy: -144.496
where: short stacking energy: -59.453
Base-Backbone interact. energy: -0.666
local terms energy: -78.350536
where:
bonds (distance) C4'-P energy: -14.956
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -14.096
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -13.545
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -210.836894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.836894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.272413 (E_RNA)
where:
Base-Base interactions energy: -145.631
where: short stacking energy: -61.919
Base-Backbone interact. energy: 0.311
local terms energy: -66.710511
where:
bonds (distance) C4'-P energy: -13.109
bonds (distance) P-C4' energy: -16.698
flat angles C4'-P-C4' energy: -11.738
flat angles P-C4'-P energy: -9.694
tors. eta vs tors. theta energy: -15.471
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -209.512817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.512817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.146872 (E_RNA)
where:
Base-Base interactions energy: -133.310
where: short stacking energy: -52.036
Base-Backbone interact. energy: 0.977
local terms energy: -78.092653
where:
bonds (distance) C4'-P energy: -13.155
bonds (distance) P-C4' energy: -20.317
flat angles C4'-P-C4' energy: -17.622
flat angles P-C4'-P energy: -12.270
tors. eta vs tors. theta energy: -14.728
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -190.532672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.532672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.351561 (E_RNA)
where:
Base-Base interactions energy: -125.268
where: short stacking energy: -53.023
Base-Backbone interact. energy: -0.579
local terms energy: -67.504389
where:
bonds (distance) C4'-P energy: -13.709
bonds (distance) P-C4' energy: -15.298
flat angles C4'-P-C4' energy: -15.434
flat angles P-C4'-P energy: -8.165
tors. eta vs tors. theta energy: -14.898
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: 5, replica: 5
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -191.286881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.286881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.354291 (E_RNA)
where:
Base-Base interactions energy: -126.202
where: short stacking energy: -47.952
Base-Backbone interact. energy: -0.894
local terms energy: -64.607005
where:
bonds (distance) C4'-P energy: -14.207
bonds (distance) P-C4' energy: -14.609
flat angles C4'-P-C4' energy: -15.608
flat angles P-C4'-P energy: -7.473
tors. eta vs tors. theta energy: -12.710
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -171.705406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.705406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.762816 (E_RNA)
where:
Base-Base interactions energy: -118.846
where: short stacking energy: -39.822
Base-Backbone interact. energy: -1.460
local terms energy: -51.456439
where:
bonds (distance) C4'-P energy: -9.422
bonds (distance) P-C4' energy: -14.010
flat angles C4'-P-C4' energy: -5.557
flat angles P-C4'-P energy: -13.136
tors. eta vs tors. theta energy: -9.332
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: 7, replica: 8
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -124.544210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.544210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.517697 (E_RNA)
where:
Base-Base interactions energy: -87.373
where: short stacking energy: -46.487
Base-Backbone interact. energy: -0.467
local terms energy: -44.676865
where:
bonds (distance) C4'-P energy: -14.553
bonds (distance) P-C4' energy: -8.108
flat angles C4'-P-C4' energy: -9.784
flat angles P-C4'-P energy: -6.717
tors. eta vs tors. theta energy: -5.515
Dist. restrs. and SS energy: 7.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -97.429024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.429024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.869328 (E_RNA)
where:
Base-Base interactions energy: -62.219
where: short stacking energy: -22.495
Base-Backbone interact. energy: -0.490
local terms energy: -46.608162
where:
bonds (distance) C4'-P energy: -10.178
bonds (distance) P-C4' energy: -12.081
flat angles C4'-P-C4' energy: -13.503
flat angles P-C4'-P energy: -5.895
tors. eta vs tors. theta energy: -4.952
Dist. restrs. and SS energy: 9.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -213.916363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.916363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.418155 (E_RNA)
where:
Base-Base interactions energy: -135.141
where: short stacking energy: -54.435
Base-Backbone interact. energy: -0.304
local terms energy: -79.386336
where:
bonds (distance) C4'-P energy: -16.019
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -13.521
flat angles P-C4'-P energy: -10.969
tors. eta vs tors. theta energy: -19.594
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -221.801078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.801078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.544350 (E_RNA)
where:
Base-Base interactions energy: -139.632
where: short stacking energy: -62.258
Base-Backbone interact. energy: -0.585
local terms energy: -82.327600
where:
bonds (distance) C4'-P energy: -16.476
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -17.455
flat angles P-C4'-P energy: -14.883
tors. eta vs tors. theta energy: -15.115
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: 3, replica: 7
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -200.078236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.078236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.457256 (E_RNA)
where:
Base-Base interactions energy: -124.179
where: short stacking energy: -48.902
Base-Backbone interact. energy: -0.987
local terms energy: -76.291590
where:
bonds (distance) C4'-P energy: -15.597
bonds (distance) P-C4' energy: -18.421
flat angles C4'-P-C4' energy: -17.031
flat angles P-C4'-P energy: -11.582
tors. eta vs tors. theta energy: -13.660
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -202.391284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.391284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.114979 (E_RNA)
where:
Base-Base interactions energy: -132.808
where: short stacking energy: -51.785
Base-Backbone interact. energy: -0.184
local terms energy: -71.565918
where:
bonds (distance) C4'-P energy: -15.755
bonds (distance) P-C4' energy: -17.251
flat angles C4'-P-C4' energy: -12.077
flat angles P-C4'-P energy: -11.437
tors. eta vs tors. theta energy: -15.045
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -192.055567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.055567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.294437 (E_RNA)
where:
Base-Base interactions energy: -131.503
where: short stacking energy: -47.077
Base-Backbone interact. energy: 1.647
local terms energy: -62.953558
where:
bonds (distance) C4'-P energy: -14.537
bonds (distance) P-C4' energy: -15.632
flat angles C4'-P-C4' energy: -10.160
flat angles P-C4'-P energy: -9.085
tors. eta vs tors. theta energy: -13.539
Dist. restrs. and SS energy: 0.239 (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: 3
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -162.800511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.800511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.196797 (E_RNA)
where:
Base-Base interactions energy: -107.993
where: short stacking energy: -41.409
Base-Backbone interact. energy: -0.742
local terms energy: -55.462159
where:
bonds (distance) C4'-P energy: -16.574
bonds (distance) P-C4' energy: -14.213
flat angles C4'-P-C4' energy: -8.554
flat angles P-C4'-P energy: -9.227
tors. eta vs tors. theta energy: -6.893
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: 7, replica: 2
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -109.021419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.021419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.074104 (E_RNA)
where:
Base-Base interactions energy: -72.490
where: short stacking energy: -19.461
Base-Backbone interact. energy: -0.183
local terms energy: -46.411542
where:
bonds (distance) C4'-P energy: -11.611
bonds (distance) P-C4' energy: -14.882
flat angles C4'-P-C4' energy: -11.946
flat angles P-C4'-P energy: -9.469
tors. eta vs tors. theta energy: 1.496
Dist. restrs. and SS energy: 10.053 (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: 424
Temperature: 1.350000
Total energy: -105.154698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.154698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.641466 (E_RNA)
where:
Base-Base interactions energy: -71.021
where: short stacking energy: -21.109
Base-Backbone interact. energy: -0.173
local terms energy: -43.581770
where:
bonds (distance) C4'-P energy: -16.609
bonds (distance) P-C4' energy: -15.382
flat angles C4'-P-C4' energy: -6.167
flat angles P-C4'-P energy: -8.104
tors. eta vs tors. theta energy: 2.680
Dist. restrs. and SS energy: 6.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.134 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -229.132962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.132962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.231200 (E_RNA)
where:
Base-Base interactions energy: -146.369
where: short stacking energy: -63.467
Base-Backbone interact. energy: -0.281
local terms energy: -83.752305
where:
bonds (distance) C4'-P energy: -19.907
bonds (distance) P-C4' energy: -19.411
flat angles C4'-P-C4' energy: -17.171
flat angles P-C4'-P energy: -11.474
tors. eta vs tors. theta energy: -15.790
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -203.592726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.592726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.670718 (E_RNA)
where:
Base-Base interactions energy: -136.577
where: short stacking energy: -50.941
Base-Backbone interact. energy: -0.774
local terms energy: -67.318994
where:
bonds (distance) C4'-P energy: -16.123
bonds (distance) P-C4' energy: -16.959
flat angles C4'-P-C4' energy: -11.209
flat angles P-C4'-P energy: -11.802
tors. eta vs tors. theta energy: -11.226
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -218.273809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.273809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.540223 (E_RNA)
where:
Base-Base interactions energy: -143.330
where: short stacking energy: -58.324
Base-Backbone interact. energy: -0.583
local terms energy: -75.627914
where:
bonds (distance) C4'-P energy: -14.236
bonds (distance) P-C4' energy: -16.895
flat angles C4'-P-C4' energy: -16.154
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -15.963
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -209.359420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.359420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.414133 (E_RNA)
where:
Base-Base interactions energy: -133.989
where: short stacking energy: -50.787
Base-Backbone interact. energy: -1.759
local terms energy: -74.666405
where:
bonds (distance) C4'-P energy: -15.137
bonds (distance) P-C4' energy: -18.609
flat angles C4'-P-C4' energy: -14.217
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -13.845
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -190.390308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.390308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.687948 (E_RNA)
where:
Base-Base interactions energy: -133.921
where: short stacking energy: -54.528
Base-Backbone interact. energy: 0.949
local terms energy: -60.386758
where:
bonds (distance) C4'-P energy: -13.947
bonds (distance) P-C4' energy: -11.975
flat angles C4'-P-C4' energy: -16.823
flat angles P-C4'-P energy: -3.325
tors. eta vs tors. theta energy: -14.317
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -179.399631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.399631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.641972 (E_RNA)
where:
Base-Base interactions energy: -115.546
where: short stacking energy: -43.897
Base-Backbone interact. energy: -1.303
local terms energy: -66.706061
where:
bonds (distance) C4'-P energy: -18.640
bonds (distance) P-C4' energy: -20.697
flat angles C4'-P-C4' energy: -14.548
flat angles P-C4'-P energy: -5.773
tors. eta vs tors. theta energy: -7.048
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -128.599357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.599357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.778813 (E_RNA)
where:
Base-Base interactions energy: -77.146
where: short stacking energy: -27.297
Base-Backbone interact. energy: -0.717
local terms energy: -57.189158
where:
bonds (distance) C4'-P energy: -13.086
bonds (distance) P-C4' energy: -15.302
flat angles C4'-P-C4' energy: -14.921
flat angles P-C4'-P energy: -11.488
tors. eta vs tors. theta energy: -2.392
Dist. restrs. and SS energy: 6.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -117.990893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.990893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.859398 (E_RNA)
where:
Base-Base interactions energy: -86.944
where: short stacking energy: -26.600
Base-Backbone interact. energy: 0.956
local terms energy: -39.871168
where:
bonds (distance) C4'-P energy: -8.435
bonds (distance) P-C4' energy: -14.402
flat angles C4'-P-C4' energy: -5.763
flat angles P-C4'-P energy: -7.113
tors. eta vs tors. theta energy: -4.158
Dist. restrs. and SS energy: 7.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -229.649287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.649287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.893070 (E_RNA)
where:
Base-Base interactions energy: -152.027
where: short stacking energy: -71.510
Base-Backbone interact. energy: -0.222
local terms energy: -79.165582
where:
bonds (distance) C4'-P energy: -16.591
bonds (distance) P-C4' energy: -18.027
flat angles C4'-P-C4' energy: -13.985
flat angles P-C4'-P energy: -12.924
tors. eta vs tors. theta energy: -17.639
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -206.067294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.067294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.521723 (E_RNA)
where:
Base-Base interactions energy: -136.816
where: short stacking energy: -57.074
Base-Backbone interact. energy: -0.447
local terms energy: -70.258550
where:
bonds (distance) C4'-P energy: -14.639
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -16.074
flat angles P-C4'-P energy: -9.928
tors. eta vs tors. theta energy: -11.370
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -197.742417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.742417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.227814 (E_RNA)
where:
Base-Base interactions energy: -131.866
where: short stacking energy: -48.010
Base-Backbone interact. energy: 0.455
local terms energy: -66.817232
where:
bonds (distance) C4'-P energy: -16.060
bonds (distance) P-C4' energy: -14.809
flat angles C4'-P-C4' energy: -11.637
flat angles P-C4'-P energy: -12.704
tors. eta vs tors. theta energy: -11.607
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: 4, replica: 4
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -201.956072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.956072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.143842 (E_RNA)
where:
Base-Base interactions energy: -134.238
where: short stacking energy: -51.377
Base-Backbone interact. energy: -1.312
local terms energy: -66.593778
where:
bonds (distance) C4'-P energy: -14.612
bonds (distance) P-C4' energy: -13.843
flat angles C4'-P-C4' energy: -17.157
flat angles P-C4'-P energy: -12.759
tors. eta vs tors. theta energy: -8.223
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -204.788452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.788452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.834308 (E_RNA)
where:
Base-Base interactions energy: -134.523
where: short stacking energy: -60.051
Base-Backbone interact. energy: 0.078
local terms energy: -70.484845
where:
bonds (distance) C4'-P energy: -14.578
bonds (distance) P-C4' energy: -19.563
flat angles C4'-P-C4' energy: -10.859
flat angles P-C4'-P energy: -7.786
tors. eta vs tors. theta energy: -17.699
Dist. restrs. and SS energy: 0.046 (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: 3
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -178.458181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.458181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.983156 (E_RNA)
where:
Base-Base interactions energy: -119.968
where: short stacking energy: -47.202
Base-Backbone interact. energy: -0.900
local terms energy: -61.114913
where:
bonds (distance) C4'-P energy: -16.356
bonds (distance) P-C4' energy: -11.205
flat angles C4'-P-C4' energy: -14.364
flat angles P-C4'-P energy: -6.272
tors. eta vs tors. theta energy: -12.919
Dist. restrs. and SS energy: 3.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -158.735769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.735769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.514939 (E_RNA)
where:
Base-Base interactions energy: -99.122
where: short stacking energy: -33.574
Base-Backbone interact. energy: -0.283
local terms energy: -64.110445
where:
bonds (distance) C4'-P energy: -14.848
bonds (distance) P-C4' energy: -14.811
flat angles C4'-P-C4' energy: -16.615
flat angles P-C4'-P energy: -9.993
tors. eta vs tors. theta energy: -7.845
Dist. restrs. and SS energy: 4.779 (S_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: 426
Temperature: 1.350000
Total energy: -143.729328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.729328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.982745 (E_RNA)
where:
Base-Base interactions energy: -94.318
where: short stacking energy: -40.317
Base-Backbone interact. energy: -0.510
local terms energy: -55.757299
where:
bonds (distance) C4'-P energy: -11.176
bonds (distance) P-C4' energy: -15.955
flat angles C4'-P-C4' energy: -12.890
flat angles P-C4'-P energy: -7.617
tors. eta vs tors. theta energy: -8.120
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.603 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -239.977656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.977656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.235247 (E_RNA)
where:
Base-Base interactions energy: -159.606
where: short stacking energy: -73.257
Base-Backbone interact. energy: -0.554
local terms energy: -80.317439
where:
bonds (distance) C4'-P energy: -17.144
bonds (distance) P-C4' energy: -16.829
flat angles C4'-P-C4' energy: -14.667
flat angles P-C4'-P energy: -12.590
tors. eta vs tors. theta energy: -19.088
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -208.793732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.793732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.123073 (E_RNA)
where:
Base-Base interactions energy: -130.729
where: short stacking energy: -51.219
Base-Backbone interact. energy: -1.066
local terms energy: -77.589411
where:
bonds (distance) C4'-P energy: -16.140
bonds (distance) P-C4' energy: -20.373
flat angles C4'-P-C4' energy: -13.847
flat angles P-C4'-P energy: -15.432
tors. eta vs tors. theta energy: -11.798
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -194.922723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.922723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.767827 (E_RNA)
where:
Base-Base interactions energy: -124.302
where: short stacking energy: -49.863
Base-Backbone interact. energy: -0.815
local terms energy: -71.650963
where:
bonds (distance) C4'-P energy: -17.151
bonds (distance) P-C4' energy: -19.246
flat angles C4'-P-C4' energy: -12.526
flat angles P-C4'-P energy: -10.641
tors. eta vs tors. theta energy: -12.088
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -209.941432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.941432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.321557 (E_RNA)
where:
Base-Base interactions energy: -143.700
where: short stacking energy: -58.803
Base-Backbone interact. energy: 0.250
local terms energy: -67.790217
where:
bonds (distance) C4'-P energy: -14.108
bonds (distance) P-C4' energy: -15.066
flat angles C4'-P-C4' energy: -14.519
flat angles P-C4'-P energy: -7.089
tors. eta vs tors. theta energy: -17.008
Dist. restrs. and SS energy: 0.380 (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: 427
Temperature: 1.157143
Total energy: -190.315852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.315852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.535349 (E_RNA)
where:
Base-Base interactions energy: -126.765
where: short stacking energy: -48.043
Base-Backbone interact. energy: -0.530
local terms energy: -63.240671
where:
bonds (distance) C4'-P energy: -12.592
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -12.782
flat angles P-C4'-P energy: -13.070
tors. eta vs tors. theta energy: -6.665
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: 3
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -191.563533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.563533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.257569 (E_RNA)
where:
Base-Base interactions energy: -129.034
where: short stacking energy: -45.574
Base-Backbone interact. energy: -0.005
local terms energy: -63.674339
where:
bonds (distance) C4'-P energy: -17.481
bonds (distance) P-C4' energy: -15.224
flat angles C4'-P-C4' energy: -6.390
flat angles P-C4'-P energy: -12.584
tors. eta vs tors. theta energy: -11.995
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -162.952581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.952581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.688310 (E_RNA)
where:
Base-Base interactions energy: -107.295
where: short stacking energy: -31.865
Base-Backbone interact. energy: -0.763
local terms energy: -60.630779
where:
bonds (distance) C4'-P energy: -13.260
bonds (distance) P-C4' energy: -14.722
flat angles C4'-P-C4' energy: -15.577
flat angles P-C4'-P energy: -5.358
tors. eta vs tors. theta energy: -11.714
Dist. restrs. and SS energy: 5.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -131.217756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.217756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.439543 (E_RNA)
where:
Base-Base interactions energy: -89.045
where: short stacking energy: -31.766
Base-Backbone interact. energy: -0.733
local terms energy: -43.978763
where:
bonds (distance) C4'-P energy: -12.554
bonds (distance) P-C4' energy: -9.787
flat angles C4'-P-C4' energy: -10.355
flat angles P-C4'-P energy: -7.632
tors. eta vs tors. theta energy: -3.652
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -240.922114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.922114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.108660 (E_RNA)
where:
Base-Base interactions energy: -161.556
where: short stacking energy: -69.957
Base-Backbone interact. energy: -0.343
local terms energy: -80.901206
where:
bonds (distance) C4'-P energy: -14.513
bonds (distance) P-C4' energy: -17.375
flat angles C4'-P-C4' energy: -15.069
flat angles P-C4'-P energy: -15.332
tors. eta vs tors. theta energy: -18.612
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -214.532040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.532040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.239193 (E_RNA)
where:
Base-Base interactions energy: -144.476
where: short stacking energy: -52.551
Base-Backbone interact. energy: -1.129
local terms energy: -70.430261
where:
bonds (distance) C4'-P energy: -15.651
bonds (distance) P-C4' energy: -15.543
flat angles C4'-P-C4' energy: -13.295
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -12.438
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -199.378894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.378894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.601155 (E_RNA)
where:
Base-Base interactions energy: -130.880
where: short stacking energy: -50.677
Base-Backbone interact. energy: -1.274
local terms energy: -69.447189
where:
bonds (distance) C4'-P energy: -14.289
bonds (distance) P-C4' energy: -17.377
flat angles C4'-P-C4' energy: -17.071
flat angles P-C4'-P energy: -8.042
tors. eta vs tors. theta energy: -12.668
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -211.154970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.154970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.621652 (E_RNA)
where:
Base-Base interactions energy: -143.315
where: short stacking energy: -56.619
Base-Backbone interact. energy: -0.641
local terms energy: -67.665197
where:
bonds (distance) C4'-P energy: -13.230
bonds (distance) P-C4' energy: -13.005
flat angles C4'-P-C4' energy: -15.956
flat angles P-C4'-P energy: -9.981
tors. eta vs tors. theta energy: -15.493
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: 5, replica: 3
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -198.460090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.460090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.690096 (E_RNA)
where:
Base-Base interactions energy: -135.747
where: short stacking energy: -50.503
Base-Backbone interact. energy: -0.255
local terms energy: -62.688286
where:
bonds (distance) C4'-P energy: -16.392
bonds (distance) P-C4' energy: -10.438
flat angles C4'-P-C4' energy: -13.542
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: -8.673
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -199.529041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.529041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.740563 (E_RNA)
where:
Base-Base interactions energy: -132.533
where: short stacking energy: -51.310
Base-Backbone interact. energy: -0.785
local terms energy: -66.422773
where:
bonds (distance) C4'-P energy: -12.778
bonds (distance) P-C4' energy: -17.029
flat angles C4'-P-C4' energy: -18.219
flat angles P-C4'-P energy: -10.944
tors. eta vs tors. theta energy: -7.453
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: 7, replica: 8
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -165.019875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.019875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.876344 (E_RNA)
where:
Base-Base interactions energy: -112.504
where: short stacking energy: -53.623
Base-Backbone interact. energy: -0.182
local terms energy: -61.189621
where:
bonds (distance) C4'-P energy: -14.823
bonds (distance) P-C4' energy: -14.175
flat angles C4'-P-C4' energy: -12.581
flat angles P-C4'-P energy: -7.050
tors. eta vs tors. theta energy: -12.561
Dist. restrs. and SS energy: 8.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -125.867909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.867909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.342668 (E_RNA)
where:
Base-Base interactions energy: -80.518
where: short stacking energy: -29.500
Base-Backbone interact. energy: -0.634
local terms energy: -51.190778
where:
bonds (distance) C4'-P energy: -10.199
bonds (distance) P-C4' energy: -15.687
flat angles C4'-P-C4' energy: -11.369
flat angles P-C4'-P energy: -12.999
tors. eta vs tors. theta energy: -0.936
Dist. restrs. and SS energy: 6.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -227.134483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.134483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.221297 (E_RNA)
where:
Base-Base interactions energy: -152.356
where: short stacking energy: -65.077
Base-Backbone interact. energy: -0.173
local terms energy: -75.661658
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -12.760
flat angles P-C4'-P energy: -10.148
tors. eta vs tors. theta energy: -15.778
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -214.555319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.555319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.636561 (E_RNA)
where:
Base-Base interactions energy: -141.081
where: short stacking energy: -55.944
Base-Backbone interact. energy: -1.699
local terms energy: -71.857164
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -14.673
flat angles C4'-P-C4' energy: -16.630
flat angles P-C4'-P energy: -11.659
tors. eta vs tors. theta energy: -14.764
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -196.113735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.113735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.231163 (E_RNA)
where:
Base-Base interactions energy: -135.654
where: short stacking energy: -56.167
Base-Backbone interact. energy: -0.869
local terms energy: -61.772906
where:
bonds (distance) C4'-P energy: -15.026
bonds (distance) P-C4' energy: -14.270
flat angles C4'-P-C4' energy: -12.102
flat angles P-C4'-P energy: -6.598
tors. eta vs tors. theta energy: -13.778
Dist. restrs. and SS energy: 2.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -218.121339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.121339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.306152 (E_RNA)
where:
Base-Base interactions energy: -143.157
where: short stacking energy: -59.586
Base-Backbone interact. energy: -0.636
local terms energy: -74.512743
where:
bonds (distance) C4'-P energy: -17.005
bonds (distance) P-C4' energy: -11.959
flat angles C4'-P-C4' energy: -14.587
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -17.752
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -178.860664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.860664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.581814 (E_RNA)
where:
Base-Base interactions energy: -119.308
where: short stacking energy: -38.955
Base-Backbone interact. energy: -0.584
local terms energy: -59.939787
where:
bonds (distance) C4'-P energy: -11.971
bonds (distance) P-C4' energy: -11.776
flat angles C4'-P-C4' energy: -15.057
flat angles P-C4'-P energy: -14.016
tors. eta vs tors. theta energy: -7.119
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -181.466333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.466333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.537038 (E_RNA)
where:
Base-Base interactions energy: -125.195
where: short stacking energy: -46.366
Base-Backbone interact. energy: 1.964
local terms energy: -59.306647
where:
bonds (distance) C4'-P energy: -13.842
bonds (distance) P-C4' energy: -20.282
flat angles C4'-P-C4' energy: -6.024
flat angles P-C4'-P energy: -8.844
tors. eta vs tors. theta energy: -10.315
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -152.773628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.773628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.281193 (E_RNA)
where:
Base-Base interactions energy: -100.566
where: short stacking energy: -45.101
Base-Backbone interact. energy: -0.314
local terms energy: -62.400977
where:
bonds (distance) C4'-P energy: -14.823
bonds (distance) P-C4' energy: -20.458
flat angles C4'-P-C4' energy: -7.339
flat angles P-C4'-P energy: -11.064
tors. eta vs tors. theta energy: -8.717
Dist. restrs. and SS energy: 10.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -133.727878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.727878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.242860 (E_RNA)
where:
Base-Base interactions energy: -100.920
where: short stacking energy: -31.282
Base-Backbone interact. energy: -0.618
local terms energy: -36.705663
where:
bonds (distance) C4'-P energy: -5.939
bonds (distance) P-C4' energy: -15.941
flat angles C4'-P-C4' energy: -3.678
flat angles P-C4'-P energy: -7.890
tors. eta vs tors. theta energy: -3.257
Dist. restrs. and SS energy: 4.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -244.851503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.851503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.971638 (E_RNA)
where:
Base-Base interactions energy: -162.703
where: short stacking energy: -73.238
Base-Backbone interact. energy: -0.192
local terms energy: -82.076425
where:
bonds (distance) C4'-P energy: -19.078
bonds (distance) P-C4' energy: -18.579
flat angles C4'-P-C4' energy: -18.197
flat angles P-C4'-P energy: -7.266
tors. eta vs tors. theta energy: -18.956
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: 5
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -207.980553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.980553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.228885 (E_RNA)
where:
Base-Base interactions energy: -139.546
where: short stacking energy: -53.553
Base-Backbone interact. energy: 0.047
local terms energy: -69.730165
where:
bonds (distance) C4'-P energy: -17.241
bonds (distance) P-C4' energy: -16.069
flat angles C4'-P-C4' energy: -13.007
flat angles P-C4'-P energy: -13.037
tors. eta vs tors. theta energy: -10.376
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -203.969562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.969562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.563079 (E_RNA)
where:
Base-Base interactions energy: -130.882
where: short stacking energy: -52.356
Base-Backbone interact. energy: -0.400
local terms energy: -74.102827
where:
bonds (distance) C4'-P energy: -13.582
bonds (distance) P-C4' energy: -19.260
flat angles C4'-P-C4' energy: -14.507
flat angles P-C4'-P energy: -10.836
tors. eta vs tors. theta energy: -15.918
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -202.701329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.701329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.242875 (E_RNA)
where:
Base-Base interactions energy: -136.391
where: short stacking energy: -55.394
Base-Backbone interact. energy: -0.954
local terms energy: -65.898019
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -12.480
flat angles P-C4'-P energy: -7.625
tors. eta vs tors. theta energy: -11.818
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -176.264024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.264024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.863639 (E_RNA)
where:
Base-Base interactions energy: -119.745
where: short stacking energy: -42.297
Base-Backbone interact. energy: 0.070
local terms energy: -58.021164
where:
bonds (distance) C4'-P energy: -14.975
bonds (distance) P-C4' energy: -11.651
flat angles C4'-P-C4' energy: -15.952
flat angles P-C4'-P energy: -7.357
tors. eta vs tors. theta energy: -8.085
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -188.226372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.226372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.537296 (E_RNA)
where:
Base-Base interactions energy: -132.850
where: short stacking energy: -47.803
Base-Backbone interact. energy: -2.013
local terms energy: -53.674472
where:
bonds (distance) C4'-P energy: -13.250
bonds (distance) P-C4' energy: -15.834
flat angles C4'-P-C4' energy: -9.417
flat angles P-C4'-P energy: -3.375
tors. eta vs tors. theta energy: -11.798
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: 7, replica: 8
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -158.607443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.607443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.132460 (E_RNA)
where:
Base-Base interactions energy: -109.527
where: short stacking energy: -43.064
Base-Backbone interact. energy: -0.061
local terms energy: -59.544778
where:
bonds (distance) C4'-P energy: -9.677
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -13.819
flat angles P-C4'-P energy: -10.930
tors. eta vs tors. theta energy: -8.033
Dist. restrs. and SS energy: 10.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -152.248780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.248780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.047093 (E_RNA)
where:
Base-Base interactions energy: -93.574
where: short stacking energy: -36.811
Base-Backbone interact. energy: -0.571
local terms energy: -66.466686
where:
bonds (distance) C4'-P energy: -14.299
bonds (distance) P-C4' energy: -17.389
flat angles C4'-P-C4' energy: -13.394
flat angles P-C4'-P energy: -13.067
tors. eta vs tors. theta energy: -8.317
Dist. restrs. and SS energy: 5.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -235.461267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.461267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.593496 (E_RNA)
where:
Base-Base interactions energy: -152.478
where: short stacking energy: -72.153
Base-Backbone interact. energy: -0.485
local terms energy: -82.630190
where:
bonds (distance) C4'-P energy: -13.986
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -18.906
flat angles P-C4'-P energy: -11.599
tors. eta vs tors. theta energy: -18.796
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: 5
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -213.268938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.268938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.861315 (E_RNA)
where:
Base-Base interactions energy: -137.466
where: short stacking energy: -51.445
Base-Backbone interact. energy: -0.876
local terms energy: -75.830490
where:
bonds (distance) C4'-P energy: -11.315
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -18.840
flat angles P-C4'-P energy: -14.035
tors. eta vs tors. theta energy: -12.564
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -207.072794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.072794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.184948 (E_RNA)
where:
Base-Base interactions energy: -143.584
where: short stacking energy: -58.425
Base-Backbone interact. energy: -0.425
local terms energy: -64.547723
where:
bonds (distance) C4'-P energy: -14.336
bonds (distance) P-C4' energy: -12.992
flat angles C4'-P-C4' energy: -13.817
flat angles P-C4'-P energy: -9.182
tors. eta vs tors. theta energy: -14.221
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -170.108184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.108184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.581894 (E_RNA)
where:
Base-Base interactions energy: -113.427
where: short stacking energy: -38.190
Base-Backbone interact. energy: 0.180
local terms energy: -57.335456
where:
bonds (distance) C4'-P energy: -13.118
bonds (distance) P-C4' energy: -18.245
flat angles C4'-P-C4' energy: -10.179
flat angles P-C4'-P energy: -7.345
tors. eta vs tors. theta energy: -8.449
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: 5, replica: 7
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -195.904199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.904199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.220755 (E_RNA)
where:
Base-Base interactions energy: -132.412
where: short stacking energy: -54.918
Base-Backbone interact. energy: -0.847
local terms energy: -62.961802
where:
bonds (distance) C4'-P energy: -11.217
bonds (distance) P-C4' energy: -14.696
flat angles C4'-P-C4' energy: -18.704
flat angles P-C4'-P energy: -5.207
tors. eta vs tors. theta energy: -13.138
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: 431
Temperature: 1.221429
Total energy: -173.632504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.632504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.880620 (E_RNA)
where:
Base-Base interactions energy: -116.196
where: short stacking energy: -35.233
Base-Backbone interact. energy: -1.362
local terms energy: -56.322835
where:
bonds (distance) C4'-P energy: -16.758
bonds (distance) P-C4' energy: -16.157
flat angles C4'-P-C4' energy: -15.000
flat angles P-C4'-P energy: -2.384
tors. eta vs tors. theta energy: -6.024
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: 7, replica: 8
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -156.392699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.392699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.228825 (E_RNA)
where:
Base-Base interactions energy: -105.741
where: short stacking energy: -40.305
Base-Backbone interact. energy: -0.316
local terms energy: -57.171441
where:
bonds (distance) C4'-P energy: -9.139
bonds (distance) P-C4' energy: -16.254
flat angles C4'-P-C4' energy: -12.620
flat angles P-C4'-P energy: -9.594
tors. eta vs tors. theta energy: -9.565
Dist. restrs. and SS energy: 6.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -149.187927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.187927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.617531 (E_RNA)
where:
Base-Base interactions energy: -91.850
where: short stacking energy: -35.196
Base-Backbone interact. energy: -0.566
local terms energy: -62.704192
where:
bonds (distance) C4'-P energy: -14.541
bonds (distance) P-C4' energy: -17.189
flat angles C4'-P-C4' energy: -9.560
flat angles P-C4'-P energy: -12.704
tors. eta vs tors. theta energy: -8.711
Dist. restrs. and SS energy: 4.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -239.205259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.205259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.545722 (E_RNA)
where:
Base-Base interactions energy: -161.113
where: short stacking energy: -70.647
Base-Backbone interact. energy: -0.405
local terms energy: -78.852553
where:
bonds (distance) C4'-P energy: -12.024
bonds (distance) P-C4' energy: -15.651
flat angles C4'-P-C4' energy: -17.144
flat angles P-C4'-P energy: -13.371
tors. eta vs tors. theta energy: -20.663
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -218.451052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.451052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.930957 (E_RNA)
where:
Base-Base interactions energy: -146.368
where: short stacking energy: -55.016
Base-Backbone interact. energy: -0.886
local terms energy: -71.921032
where:
bonds (distance) C4'-P energy: -13.163
bonds (distance) P-C4' energy: -13.568
flat angles C4'-P-C4' energy: -20.623
flat angles P-C4'-P energy: -11.927
tors. eta vs tors. theta energy: -12.640
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -212.080411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.080411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.141750 (E_RNA)
where:
Base-Base interactions energy: -145.225
where: short stacking energy: -62.923
Base-Backbone interact. energy: -0.767
local terms energy: -66.964413
where:
bonds (distance) C4'-P energy: -13.872
bonds (distance) P-C4' energy: -14.282
flat angles C4'-P-C4' energy: -14.471
flat angles P-C4'-P energy: -10.679
tors. eta vs tors. theta energy: -13.661
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -170.160494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.160494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.150428 (E_RNA)
where:
Base-Base interactions energy: -108.418
where: short stacking energy: -43.134
Base-Backbone interact. energy: -0.667
local terms energy: -63.065543
where:
bonds (distance) C4'-P energy: -8.671
bonds (distance) P-C4' energy: -20.014
flat angles C4'-P-C4' energy: -15.135
flat angles P-C4'-P energy: -12.498
tors. eta vs tors. theta energy: -6.748
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -172.953503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.953503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.011987 (E_RNA)
where:
Base-Base interactions energy: -112.378
where: short stacking energy: -37.830
Base-Backbone interact. energy: -0.474
local terms energy: -60.160110
where:
bonds (distance) C4'-P energy: -14.093
bonds (distance) P-C4' energy: -12.281
flat angles C4'-P-C4' energy: -14.022
flat angles P-C4'-P energy: -6.801
tors. eta vs tors. theta energy: -12.962
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: 6, replica: 4
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -186.291822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.291822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.296902 (E_RNA)
where:
Base-Base interactions energy: -117.916
where: short stacking energy: -44.299
Base-Backbone interact. energy: -0.500
local terms energy: -68.881663
where:
bonds (distance) C4'-P energy: -16.822
bonds (distance) P-C4' energy: -14.827
flat angles C4'-P-C4' energy: -13.900
flat angles P-C4'-P energy: -13.577
tors. eta vs tors. theta energy: -9.756
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -164.843719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.843719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.616577 (E_RNA)
where:
Base-Base interactions energy: -120.729
where: short stacking energy: -48.642
Base-Backbone interact. energy: 0.223
local terms energy: -51.723552
where:
bonds (distance) C4'-P energy: -12.752
bonds (distance) P-C4' energy: -15.662
flat angles C4'-P-C4' energy: -14.151
flat angles P-C4'-P energy: -2.668
tors. eta vs tors. theta energy: -6.490
Dist. restrs. and SS energy: 4.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -139.591624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.591624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.503865 (E_RNA)
where:
Base-Base interactions energy: -102.151
where: short stacking energy: -32.768
Base-Backbone interact. energy: -0.141
local terms energy: -44.452531
where:
bonds (distance) C4'-P energy: -10.025
bonds (distance) P-C4' energy: -15.683
flat angles C4'-P-C4' energy: -8.139
flat angles P-C4'-P energy: -0.385
tors. eta vs tors. theta energy: -10.221
Dist. restrs. and SS energy: 4.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.240 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -249.361066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.361066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.795631 (E_RNA)
where:
Base-Base interactions energy: -165.732
where: short stacking energy: -66.902
Base-Backbone interact. energy: -0.555
local terms energy: -83.509137
where:
bonds (distance) C4'-P energy: -16.741
bonds (distance) P-C4' energy: -18.242
flat angles C4'-P-C4' energy: -16.082
flat angles P-C4'-P energy: -13.620
tors. eta vs tors. theta energy: -18.824
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: 1
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -220.997281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.997281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.955740 (E_RNA)
where:
Base-Base interactions energy: -147.828
where: short stacking energy: -63.898
Base-Backbone interact. energy: -0.550
local terms energy: -74.419157
where:
bonds (distance) C4'-P energy: -14.821
bonds (distance) P-C4' energy: -12.890
flat angles C4'-P-C4' energy: -16.986
flat angles P-C4'-P energy: -13.528
tors. eta vs tors. theta energy: -16.193
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -210.555013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.555013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.807227 (E_RNA)
where:
Base-Base interactions energy: -144.344
where: short stacking energy: -55.328
Base-Backbone interact. energy: -2.582
local terms energy: -63.881475
where:
bonds (distance) C4'-P energy: -14.394
bonds (distance) P-C4' energy: -16.374
flat angles C4'-P-C4' energy: -10.211
flat angles P-C4'-P energy: -11.208
tors. eta vs tors. theta energy: -11.694
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: 4, replica: 7
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -169.494172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.494172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.906783 (E_RNA)
where:
Base-Base interactions energy: -112.146
where: short stacking energy: -48.209
Base-Backbone interact. energy: -0.312
local terms energy: -58.491187
where:
bonds (distance) C4'-P energy: -13.794
bonds (distance) P-C4' energy: -16.754
flat angles C4'-P-C4' energy: -10.102
flat angles P-C4'-P energy: -6.549
tors. eta vs tors. theta energy: -11.292
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -176.279236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.279236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.544581 (E_RNA)
where:
Base-Base interactions energy: -116.411
where: short stacking energy: -45.439
Base-Backbone interact. energy: -0.353
local terms energy: -60.327642
where:
bonds (distance) C4'-P energy: -11.672
bonds (distance) P-C4' energy: -14.762
flat angles C4'-P-C4' energy: -10.626
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -12.856
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -183.223453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.223453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.585647 (E_RNA)
where:
Base-Base interactions energy: -121.426
where: short stacking energy: -42.199
Base-Backbone interact. energy: -0.141
local terms energy: -62.018195
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -14.288
flat angles C4'-P-C4' energy: -11.189
flat angles P-C4'-P energy: -8.535
tors. eta vs tors. theta energy: -10.724
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: 4
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -172.318799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.318799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.719652 (E_RNA)
where:
Base-Base interactions energy: -124.150
where: short stacking energy: -43.882
Base-Backbone interact. energy: -0.526
local terms energy: -48.043959
where:
bonds (distance) C4'-P energy: -12.996
bonds (distance) P-C4' energy: -12.584
flat angles C4'-P-C4' energy: -10.392
flat angles P-C4'-P energy: -4.709
tors. eta vs tors. theta energy: -7.362
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: 8, replica: 8
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -155.070902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.070902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.624983 (E_RNA)
where:
Base-Base interactions energy: -108.051
where: short stacking energy: -40.161
Base-Backbone interact. energy: -0.137
local terms energy: -57.903987
where:
bonds (distance) C4'-P energy: -12.700
bonds (distance) P-C4' energy: -16.374
flat angles C4'-P-C4' energy: -13.751
flat angles P-C4'-P energy: -9.781
tors. eta vs tors. theta energy: -5.297
Dist. restrs. and SS energy: 9.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -249.705691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.705691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.098086 (E_RNA)
where:
Base-Base interactions energy: -160.885
where: short stacking energy: -72.945
Base-Backbone interact. energy: 0.274
local terms energy: -90.454810
where:
bonds (distance) C4'-P energy: -14.970
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -20.412
flat angles P-C4'-P energy: -15.261
tors. eta vs tors. theta energy: -20.769
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -218.664262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.664262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.838928 (E_RNA)
where:
Base-Base interactions energy: -141.177
where: short stacking energy: -59.192
Base-Backbone interact. energy: -0.658
local terms energy: -77.003233
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -18.519
flat angles C4'-P-C4' energy: -18.271
flat angles P-C4'-P energy: -7.761
tors. eta vs tors. theta energy: -13.873
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -189.393295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.393295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.494886 (E_RNA)
where:
Base-Base interactions energy: -126.175
where: short stacking energy: -49.936
Base-Backbone interact. energy: -1.169
local terms energy: -64.150500
where:
bonds (distance) C4'-P energy: -14.692
bonds (distance) P-C4' energy: -17.327
flat angles C4'-P-C4' energy: -10.475
flat angles P-C4'-P energy: -9.139
tors. eta vs tors. theta energy: -12.518
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -199.744738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.744738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.888646 (E_RNA)
where:
Base-Base interactions energy: -136.452
where: short stacking energy: -53.665
Base-Backbone interact. energy: -0.721
local terms energy: -63.535285
where:
bonds (distance) C4'-P energy: -15.250
bonds (distance) P-C4' energy: -14.539
flat angles C4'-P-C4' energy: -14.279
flat angles P-C4'-P energy: -8.797
tors. eta vs tors. theta energy: -10.671
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -191.201785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.201785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.690775 (E_RNA)
where:
Base-Base interactions energy: -131.136
where: short stacking energy: -49.452
Base-Backbone interact. energy: -0.621
local terms energy: -60.568698
where:
bonds (distance) C4'-P energy: -13.201
bonds (distance) P-C4' energy: -18.989
flat angles C4'-P-C4' energy: -12.251
flat angles P-C4'-P energy: -6.667
tors. eta vs tors. theta energy: -9.462
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -179.040530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.040530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.983587 (E_RNA)
where:
Base-Base interactions energy: -115.730
where: short stacking energy: -47.929
Base-Backbone interact. energy: -0.779
local terms energy: -64.125794
where:
bonds (distance) C4'-P energy: -14.152
bonds (distance) P-C4' energy: -15.382
flat angles C4'-P-C4' energy: -9.730
flat angles P-C4'-P energy: -9.362
tors. eta vs tors. theta energy: -15.500
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -176.024634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.024634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.195153 (E_RNA)
where:
Base-Base interactions energy: -114.224
where: short stacking energy: -43.491
Base-Backbone interact. energy: -0.733
local terms energy: -62.238053
where:
bonds (distance) C4'-P energy: -17.606
bonds (distance) P-C4' energy: -15.459
flat angles C4'-P-C4' energy: -14.187
flat angles P-C4'-P energy: -5.650
tors. eta vs tors. theta energy: -9.336
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -150.561004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.561004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.373572 (E_RNA)
where:
Base-Base interactions energy: -103.477
where: short stacking energy: -29.934
Base-Backbone interact. energy: -0.330
local terms energy: -52.566783
where:
bonds (distance) C4'-P energy: -13.020
bonds (distance) P-C4' energy: -11.933
flat angles C4'-P-C4' energy: -14.585
flat angles P-C4'-P energy: -8.454
tors. eta vs tors. theta energy: -4.575
Dist. restrs. and SS energy: 5.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -244.216517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.216517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.358152 (E_RNA)
where:
Base-Base interactions energy: -163.221
where: short stacking energy: -72.820
Base-Backbone interact. energy: 1.164
local terms energy: -82.406841
where:
bonds (distance) C4'-P energy: -18.222
bonds (distance) P-C4' energy: -12.779
flat angles C4'-P-C4' energy: -14.992
flat angles P-C4'-P energy: -14.926
tors. eta vs tors. theta energy: -21.487
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -218.781425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.781425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.829322 (E_RNA)
where:
Base-Base interactions energy: -141.359
where: short stacking energy: -58.815
Base-Backbone interact. energy: -0.307
local terms energy: -77.803667
where:
bonds (distance) C4'-P energy: -16.222
bonds (distance) P-C4' energy: -20.416
flat angles C4'-P-C4' energy: -18.568
flat angles P-C4'-P energy: -10.809
tors. eta vs tors. theta energy: -11.789
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -192.110665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.110665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.199950 (E_RNA)
where:
Base-Base interactions energy: -130.985
where: short stacking energy: -54.433
Base-Backbone interact. energy: -0.248
local terms energy: -64.314815
where:
bonds (distance) C4'-P energy: -16.327
bonds (distance) P-C4' energy: -17.491
flat angles C4'-P-C4' energy: -9.782
flat angles P-C4'-P energy: -11.678
tors. eta vs tors. theta energy: -9.038
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -191.277433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.277433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.534261 (E_RNA)
where:
Base-Base interactions energy: -129.979
where: short stacking energy: -49.518
Base-Backbone interact. energy: -0.577
local terms energy: -61.869733
where:
bonds (distance) C4'-P energy: -10.509
bonds (distance) P-C4' energy: -14.375
flat angles C4'-P-C4' energy: -17.283
flat angles P-C4'-P energy: -12.188
tors. eta vs tors. theta energy: -7.515
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -195.201846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.201846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.409404 (E_RNA)
where:
Base-Base interactions energy: -135.424
where: short stacking energy: -56.340
Base-Backbone interact. energy: -1.331
local terms energy: -59.666186
where:
bonds (distance) C4'-P energy: -12.803
bonds (distance) P-C4' energy: -9.932
flat angles C4'-P-C4' energy: -10.862
flat angles P-C4'-P energy: -13.693
tors. eta vs tors. theta energy: -12.375
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -173.449055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.449055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.449251 (E_RNA)
where:
Base-Base interactions energy: -122.633
where: short stacking energy: -47.323
Base-Backbone interact. energy: -0.678
local terms energy: -51.137665
where:
bonds (distance) C4'-P energy: -11.918
bonds (distance) P-C4' energy: -12.831
flat angles C4'-P-C4' energy: -7.183
flat angles P-C4'-P energy: -11.253
tors. eta vs tors. theta energy: -7.952
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -183.743978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.743978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.678000 (E_RNA)
where:
Base-Base interactions energy: -127.489
where: short stacking energy: -44.708
Base-Backbone interact. energy: -0.649
local terms energy: -57.540010
where:
bonds (distance) C4'-P energy: -8.190
bonds (distance) P-C4' energy: -13.068
flat angles C4'-P-C4' energy: -13.749
flat angles P-C4'-P energy: -9.940
tors. eta vs tors. theta energy: -12.593
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -152.129549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.129549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.979512 (E_RNA)
where:
Base-Base interactions energy: -106.693
where: short stacking energy: -35.124
Base-Backbone interact. energy: -0.547
local terms energy: -50.740157
where:
bonds (distance) C4'-P energy: -7.074
bonds (distance) P-C4' energy: -15.498
flat angles C4'-P-C4' energy: -13.606
flat angles P-C4'-P energy: -7.370
tors. eta vs tors. theta energy: -7.192
Dist. restrs. and SS energy: 5.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -242.750426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.750426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.798255 (E_RNA)
where:
Base-Base interactions energy: -160.489
where: short stacking energy: -66.853
Base-Backbone interact. energy: 0.010
local terms energy: -82.960524
where:
bonds (distance) C4'-P energy: -19.254
bonds (distance) P-C4' energy: -13.449
flat angles C4'-P-C4' energy: -17.692
flat angles P-C4'-P energy: -10.534
tors. eta vs tors. theta energy: -22.031
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -212.190755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.190755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.533534 (E_RNA)
where:
Base-Base interactions energy: -135.712
where: short stacking energy: -50.193
Base-Backbone interact. energy: -0.535
local terms energy: -76.286664
where:
bonds (distance) C4'-P energy: -18.384
bonds (distance) P-C4' energy: -16.236
flat angles C4'-P-C4' energy: -15.023
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -16.585
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: 3, replica: 7
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -189.851238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.851238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.409255 (E_RNA)
where:
Base-Base interactions energy: -127.162
where: short stacking energy: -51.545
Base-Backbone interact. energy: -0.526
local terms energy: -63.640182
where:
bonds (distance) C4'-P energy: -12.836
bonds (distance) P-C4' energy: -11.925
flat angles C4'-P-C4' energy: -13.359
flat angles P-C4'-P energy: -11.775
tors. eta vs tors. theta energy: -13.745
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -201.033082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.033082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.905750 (E_RNA)
where:
Base-Base interactions energy: -139.295
where: short stacking energy: -55.914
Base-Backbone interact. energy: -0.450
local terms energy: -62.160806
where:
bonds (distance) C4'-P energy: -12.041
bonds (distance) P-C4' energy: -11.421
flat angles C4'-P-C4' energy: -13.837
flat angles P-C4'-P energy: -10.774
tors. eta vs tors. theta energy: -14.086
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -197.081502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.081502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.515184 (E_RNA)
where:
Base-Base interactions energy: -141.492
where: short stacking energy: -53.422
Base-Backbone interact. energy: -1.326
local terms energy: -55.990950
where:
bonds (distance) C4'-P energy: -10.989
bonds (distance) P-C4' energy: -10.593
flat angles C4'-P-C4' energy: -9.487
flat angles P-C4'-P energy: -12.435
tors. eta vs tors. theta energy: -12.488
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -179.672115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.672115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.515480 (E_RNA)
where:
Base-Base interactions energy: -121.346
where: short stacking energy: -48.622
Base-Backbone interact. energy: -0.335
local terms energy: -58.834518
where:
bonds (distance) C4'-P energy: -17.145
bonds (distance) P-C4' energy: -10.249
flat angles C4'-P-C4' energy: -11.135
flat angles P-C4'-P energy: -9.348
tors. eta vs tors. theta energy: -10.957
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -166.340954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.340954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.758765 (E_RNA)
where:
Base-Base interactions energy: -115.238
where: short stacking energy: -44.431
Base-Backbone interact. energy: -0.387
local terms energy: -53.133728
where:
bonds (distance) C4'-P energy: -13.618
bonds (distance) P-C4' energy: -11.621
flat angles C4'-P-C4' energy: -16.798
flat angles P-C4'-P energy: -3.010
tors. eta vs tors. theta energy: -8.087
Dist. restrs. and SS energy: 2.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -149.185140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.185140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.913425 (E_RNA)
where:
Base-Base interactions energy: -94.448
where: short stacking energy: -40.788
Base-Backbone interact. energy: -0.700
local terms energy: -59.893907
where:
bonds (distance) C4'-P energy: -7.756
bonds (distance) P-C4' energy: -17.300
flat angles C4'-P-C4' energy: -14.562
flat angles P-C4'-P energy: -8.953
tors. eta vs tors. theta energy: -11.323
Dist. restrs. and SS energy: 5.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -235.407682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.407682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.587564 (E_RNA)
where:
Base-Base interactions energy: -155.141
where: short stacking energy: -60.647
Base-Backbone interact. energy: -0.566
local terms energy: -80.452606
where:
bonds (distance) C4'-P energy: -19.273
bonds (distance) P-C4' energy: -17.948
flat angles C4'-P-C4' energy: -13.782
flat angles P-C4'-P energy: -9.874
tors. eta vs tors. theta energy: -19.577
Dist. restrs. and SS energy: 0.180 (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: 1
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -209.347927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.347927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.818740 (E_RNA)
where:
Base-Base interactions energy: -140.807
where: short stacking energy: -51.179
Base-Backbone interact. energy: -0.587
local terms energy: -68.424535
where:
bonds (distance) C4'-P energy: -14.699
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -9.344
flat angles P-C4'-P energy: -11.552
tors. eta vs tors. theta energy: -15.020
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: 3, replica: 7
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -210.800774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.800774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.892563 (E_RNA)
where:
Base-Base interactions energy: -138.332
where: short stacking energy: -58.862
Base-Backbone interact. energy: -1.546
local terms energy: -71.014307
where:
bonds (distance) C4'-P energy: -16.070
bonds (distance) P-C4' energy: -15.547
flat angles C4'-P-C4' energy: -14.999
flat angles P-C4'-P energy: -8.742
tors. eta vs tors. theta energy: -15.656
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -186.297708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.297708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.530539 (E_RNA)
where:
Base-Base interactions energy: -133.138
where: short stacking energy: -49.100
Base-Backbone interact. energy: -0.675
local terms energy: -52.717423
where:
bonds (distance) C4'-P energy: -11.304
bonds (distance) P-C4' energy: -14.441
flat angles C4'-P-C4' energy: -9.621
flat angles P-C4'-P energy: -9.936
tors. eta vs tors. theta energy: -7.416
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: 5, replica: 5
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -192.512800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.512800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.161105 (E_RNA)
where:
Base-Base interactions energy: -127.585
where: short stacking energy: -44.238
Base-Backbone interact. energy: -0.049
local terms energy: -65.526717
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -17.171
flat angles C4'-P-C4' energy: -12.732
flat angles P-C4'-P energy: -9.052
tors. eta vs tors. theta energy: -10.175
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -179.820534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.820534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.799381 (E_RNA)
where:
Base-Base interactions energy: -116.036
where: short stacking energy: -44.582
Base-Backbone interact. energy: -0.520
local terms energy: -67.243485
where:
bonds (distance) C4'-P energy: -11.917
bonds (distance) P-C4' energy: -16.740
flat angles C4'-P-C4' energy: -9.060
flat angles P-C4'-P energy: -13.492
tors. eta vs tors. theta energy: -16.034
Dist. restrs. and SS energy: 3.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -168.306929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.306929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.271338 (E_RNA)
where:
Base-Base interactions energy: -120.697
where: short stacking energy: -40.826
Base-Backbone interact. energy: -0.519
local terms energy: -48.055564
where:
bonds (distance) C4'-P energy: -15.764
bonds (distance) P-C4' energy: -15.312
flat angles C4'-P-C4' energy: -2.551
flat angles P-C4'-P energy: -7.993
tors. eta vs tors. theta energy: -6.435
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -145.165318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.165318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.219545 (E_RNA)
where:
Base-Base interactions energy: -96.745
where: short stacking energy: -40.749
Base-Backbone interact. energy: -0.749
local terms energy: -53.853813
where:
bonds (distance) C4'-P energy: -4.009
bonds (distance) P-C4' energy: -14.108
flat angles C4'-P-C4' energy: -15.402
flat angles P-C4'-P energy: -9.903
tors. eta vs tors. theta energy: -10.432
Dist. restrs. and SS energy: 6.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -223.845993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.845993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.697724 (E_RNA)
where:
Base-Base interactions energy: -148.067
where: short stacking energy: -61.789
Base-Backbone interact. energy: -0.665
local terms energy: -77.692345
where:
bonds (distance) C4'-P energy: -16.690
bonds (distance) P-C4' energy: -17.691
flat angles C4'-P-C4' energy: -13.498
flat angles P-C4'-P energy: -9.645
tors. eta vs tors. theta energy: -20.169
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -214.318245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.318245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.663350 (E_RNA)
where:
Base-Base interactions energy: -142.523
where: short stacking energy: -60.403
Base-Backbone interact. energy: -0.535
local terms energy: -71.605174
where:
bonds (distance) C4'-P energy: -13.416
bonds (distance) P-C4' energy: -17.702
flat angles C4'-P-C4' energy: -14.517
flat angles P-C4'-P energy: -12.502
tors. eta vs tors. theta energy: -13.468
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: 3, replica: 7
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -221.500628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.500628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.581369 (E_RNA)
where:
Base-Base interactions energy: -141.853
where: short stacking energy: -57.709
Base-Backbone interact. energy: -1.141
local terms energy: -78.587735
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -20.554
flat angles C4'-P-C4' energy: -13.721
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -14.692
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: 4, replica: 2
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -180.983487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.983487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.043673 (E_RNA)
where:
Base-Base interactions energy: -128.565
where: short stacking energy: -44.155
Base-Backbone interact. energy: -0.479
local terms energy: -51.999415
where:
bonds (distance) C4'-P energy: -17.203
bonds (distance) P-C4' energy: -11.589
flat angles C4'-P-C4' energy: -13.514
flat angles P-C4'-P energy: -6.813
tors. eta vs tors. theta energy: -2.880
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: 438
Temperature: 1.157143
Total energy: -200.751578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.751578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.309652 (E_RNA)
where:
Base-Base interactions energy: -130.765
where: short stacking energy: -50.026
Base-Backbone interact. energy: 0.017
local terms energy: -70.561464
where:
bonds (distance) C4'-P energy: -14.240
bonds (distance) P-C4' energy: -14.180
flat angles C4'-P-C4' energy: -16.248
flat angles P-C4'-P energy: -12.228
tors. eta vs tors. theta energy: -13.666
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: 6, replica: 3
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -153.256357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.256357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.218646 (E_RNA)
where:
Base-Base interactions energy: -99.972
where: short stacking energy: -33.787
Base-Backbone interact. energy: -0.281
local terms energy: -55.965566
where:
bonds (distance) C4'-P energy: -12.108
bonds (distance) P-C4' energy: -16.559
flat angles C4'-P-C4' energy: -17.023
flat angles P-C4'-P energy: -7.273
tors. eta vs tors. theta energy: -3.003
Dist. restrs. and SS energy: 2.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -189.141877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.141877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.910818 (E_RNA)
where:
Base-Base interactions energy: -129.636
where: short stacking energy: -36.630
Base-Backbone interact. energy: -1.164
local terms energy: -59.111168
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -16.053
flat angles C4'-P-C4' energy: -11.633
flat angles P-C4'-P energy: -9.780
tors. eta vs tors. theta energy: -6.930
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -139.906106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.906106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.708385 (E_RNA)
where:
Base-Base interactions energy: -95.489
where: short stacking energy: -31.745
Base-Backbone interact. energy: -0.578
local terms energy: -46.641848
where:
bonds (distance) C4'-P energy: -17.612
bonds (distance) P-C4' energy: -12.004
flat angles C4'-P-C4' energy: -13.527
flat angles P-C4'-P energy: -1.163
tors. eta vs tors. theta energy: -2.336
Dist. restrs. and SS energy: 2.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -240.314476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.314476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.760180 (E_RNA)
where:
Base-Base interactions energy: -157.253
where: short stacking energy: -62.046
Base-Backbone interact. energy: -1.323
local terms energy: -82.414057
where:
bonds (distance) C4'-P energy: -14.522
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -16.151
flat angles P-C4'-P energy: -11.682
tors. eta vs tors. theta energy: -19.815
Dist. restrs. and SS energy: 0.446 (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: 7
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -214.465829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.465829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.601090 (E_RNA)
where:
Base-Base interactions energy: -148.265
where: short stacking energy: -54.815
Base-Backbone interact. energy: -0.535
local terms energy: -65.801196
where:
bonds (distance) C4'-P energy: -11.303
bonds (distance) P-C4' energy: -15.904
flat angles C4'-P-C4' energy: -17.781
flat angles P-C4'-P energy: -10.422
tors. eta vs tors. theta energy: -10.391
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: 1
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -217.739149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.739149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.848522 (E_RNA)
where:
Base-Base interactions energy: -142.076
where: short stacking energy: -63.034
Base-Backbone interact. energy: -0.594
local terms energy: -75.178754
where:
bonds (distance) C4'-P energy: -18.537
bonds (distance) P-C4' energy: -19.224
flat angles C4'-P-C4' energy: -15.422
flat angles P-C4'-P energy: -8.583
tors. eta vs tors. theta energy: -13.413
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: 4, replica: 5
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -214.699985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.699985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.755500 (E_RNA)
where:
Base-Base interactions energy: -137.016
where: short stacking energy: -51.522
Base-Backbone interact. energy: -1.499
local terms energy: -76.703520
where:
bonds (distance) C4'-P energy: -16.327
bonds (distance) P-C4' energy: -18.981
flat angles C4'-P-C4' energy: -18.743
flat angles P-C4'-P energy: -9.346
tors. eta vs tors. theta energy: -13.306
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -185.156181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.156181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.352952 (E_RNA)
where:
Base-Base interactions energy: -121.130
where: short stacking energy: -44.556
Base-Backbone interact. energy: -0.055
local terms energy: -64.168410
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -14.612
flat angles C4'-P-C4' energy: -14.214
flat angles P-C4'-P energy: -12.697
tors. eta vs tors. theta energy: -7.036
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: 6, replica: 4
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -182.967115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.967115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.446700 (E_RNA)
where:
Base-Base interactions energy: -126.605
where: short stacking energy: -46.714
Base-Backbone interact. energy: -1.026
local terms energy: -55.815478
where:
bonds (distance) C4'-P energy: -10.111
bonds (distance) P-C4' energy: -13.057
flat angles C4'-P-C4' energy: -11.137
flat angles P-C4'-P energy: -12.284
tors. eta vs tors. theta energy: -9.226
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: 7, replica: 3
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -131.333535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.333535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.866431 (E_RNA)
where:
Base-Base interactions energy: -89.464
where: short stacking energy: -33.599
Base-Backbone interact. energy: -0.568
local terms energy: -48.833896
where:
bonds (distance) C4'-P energy: -12.146
bonds (distance) P-C4' energy: -12.005
flat angles C4'-P-C4' energy: -17.688
flat angles P-C4'-P energy: -5.011
tors. eta vs tors. theta energy: -1.983
Dist. restrs. and SS energy: 7.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -144.049942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.049942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.400714 (E_RNA)
where:
Base-Base interactions energy: -88.788
where: short stacking energy: -24.601
Base-Backbone interact. energy: -0.244
local terms energy: -59.368459
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -15.468
flat angles C4'-P-C4' energy: -14.912
flat angles P-C4'-P energy: -4.142
tors. eta vs tors. theta energy: -7.883
Dist. restrs. and SS energy: 4.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -224.487752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.487752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.701171 (E_RNA)
where:
Base-Base interactions energy: -145.136
where: short stacking energy: -63.553
Base-Backbone interact. energy: -0.904
local terms energy: -81.727537
where:
bonds (distance) C4'-P energy: -14.971
bonds (distance) P-C4' energy: -18.432
flat angles C4'-P-C4' energy: -18.666
flat angles P-C4'-P energy: -13.761
tors. eta vs tors. theta energy: -15.897
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.067 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -231.674289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.674289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.961789 (E_RNA)
where:
Base-Base interactions energy: -158.504
where: short stacking energy: -66.868
Base-Backbone interact. energy: -0.103
local terms energy: -73.717186
where:
bonds (distance) C4'-P energy: -16.231
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -15.716
flat angles P-C4'-P energy: -4.317
tors. eta vs tors. theta energy: -19.022
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -216.629947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.629947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.854539 (E_RNA)
where:
Base-Base interactions energy: -144.495
where: short stacking energy: -55.720
Base-Backbone interact. energy: 0.217
local terms energy: -72.576825
where:
bonds (distance) C4'-P energy: -17.692
bonds (distance) P-C4' energy: -14.769
flat angles C4'-P-C4' energy: -14.558
flat angles P-C4'-P energy: -12.997
tors. eta vs tors. theta energy: -12.561
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: 1
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -208.822718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.822718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.502538 (E_RNA)
where:
Base-Base interactions energy: -135.798
where: short stacking energy: -56.568
Base-Backbone interact. energy: -0.716
local terms energy: -73.206534
where:
bonds (distance) C4'-P energy: -13.921
bonds (distance) P-C4' energy: -18.297
flat angles C4'-P-C4' energy: -17.197
flat angles P-C4'-P energy: -8.707
tors. eta vs tors. theta energy: -15.085
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -198.275150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.275150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.504775 (E_RNA)
where:
Base-Base interactions energy: -126.516
where: short stacking energy: -46.703
Base-Backbone interact. energy: -0.647
local terms energy: -71.341834
where:
bonds (distance) C4'-P energy: -16.228
bonds (distance) P-C4' energy: -14.663
flat angles C4'-P-C4' energy: -14.351
flat angles P-C4'-P energy: -13.516
tors. eta vs tors. theta energy: -12.584
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -173.807407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.807407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.284279 (E_RNA)
where:
Base-Base interactions energy: -113.248
where: short stacking energy: -43.026
Base-Backbone interact. energy: -0.201
local terms energy: -64.834816
where:
bonds (distance) C4'-P energy: -12.037
bonds (distance) P-C4' energy: -18.897
flat angles C4'-P-C4' energy: -14.560
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -9.282
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: 8
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -158.451209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.451209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.485940 (E_RNA)
where:
Base-Base interactions energy: -111.561
where: short stacking energy: -40.407
Base-Backbone interact. energy: -0.134
local terms energy: -50.790724
where:
bonds (distance) C4'-P energy: -10.964
bonds (distance) P-C4' energy: -12.058
flat angles C4'-P-C4' energy: -13.921
flat angles P-C4'-P energy: -5.122
tors. eta vs tors. theta energy: -8.726
Dist. restrs. and SS energy: 4.035 (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: 3
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -124.067819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.067819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.676806 (E_RNA)
where:
Base-Base interactions energy: -85.674
where: short stacking energy: -21.829
Base-Backbone interact. energy: -0.434
local terms energy: -40.597087
where:
bonds (distance) C4'-P energy: -12.629
bonds (distance) P-C4' energy: -8.819
flat angles C4'-P-C4' energy: -7.377
flat angles P-C4'-P energy: -7.192
tors. eta vs tors. theta energy: -4.580
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -223.368665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.368665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.669560 (E_RNA)
where:
Base-Base interactions energy: -142.443
where: short stacking energy: -56.657
Base-Backbone interact. energy: -0.776
local terms energy: -80.506536
where:
bonds (distance) C4'-P energy: -19.030
bonds (distance) P-C4' energy: -17.060
flat angles C4'-P-C4' energy: -16.720
flat angles P-C4'-P energy: -13.276
tors. eta vs tors. theta energy: -14.420
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -227.721768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.721768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.132841 (E_RNA)
where:
Base-Base interactions energy: -148.663
where: short stacking energy: -61.310
Base-Backbone interact. energy: -1.298
local terms energy: -78.172091
where:
bonds (distance) C4'-P energy: -14.551
bonds (distance) P-C4' energy: -19.415
flat angles C4'-P-C4' energy: -13.484
flat angles P-C4'-P energy: -11.153
tors. eta vs tors. theta energy: -19.568
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: 3, replica: 5
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -206.562678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.562678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.663129 (E_RNA)
where:
Base-Base interactions energy: -132.063
where: short stacking energy: -56.199
Base-Backbone interact. energy: -1.604
local terms energy: -73.996319
where:
bonds (distance) C4'-P energy: -16.209
bonds (distance) P-C4' energy: -14.686
flat angles C4'-P-C4' energy: -15.948
flat angles P-C4'-P energy: -11.428
tors. eta vs tors. theta energy: -15.725
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -210.489615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.489615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.664068 (E_RNA)
where:
Base-Base interactions energy: -130.544
where: short stacking energy: -56.157
Base-Backbone interact. energy: -0.889
local terms energy: -80.231744
where:
bonds (distance) C4'-P energy: -19.957
bonds (distance) P-C4' energy: -18.185
flat angles C4'-P-C4' energy: -13.040
flat angles P-C4'-P energy: -14.933
tors. eta vs tors. theta energy: -14.116
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -196.938169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.938169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.977276 (E_RNA)
where:
Base-Base interactions energy: -128.736
where: short stacking energy: -49.580
Base-Backbone interact. energy: -0.649
local terms energy: -67.592269
where:
bonds (distance) C4'-P energy: -15.913
bonds (distance) P-C4' energy: -13.246
flat angles C4'-P-C4' energy: -16.339
flat angles P-C4'-P energy: -9.419
tors. eta vs tors. theta energy: -12.675
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -170.779608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.779608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.454635 (E_RNA)
where:
Base-Base interactions energy: -113.925
where: short stacking energy: -45.818
Base-Backbone interact. energy: -0.102
local terms energy: -64.427556
where:
bonds (distance) C4'-P energy: -16.139
bonds (distance) P-C4' energy: -12.500
flat angles C4'-P-C4' energy: -13.722
flat angles P-C4'-P energy: -7.969
tors. eta vs tors. theta energy: -14.097
Dist. restrs. and SS energy: 7.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -143.507224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.507224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.124487 (E_RNA)
where:
Base-Base interactions energy: -83.400
where: short stacking energy: -33.410
Base-Backbone interact. energy: -0.388
local terms energy: -62.944839
where:
bonds (distance) C4'-P energy: -10.732
bonds (distance) P-C4' energy: -19.293
flat angles C4'-P-C4' energy: -15.579
flat angles P-C4'-P energy: -6.096
tors. eta vs tors. theta energy: -11.245
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -132.410574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.410574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.530703 (E_RNA)
where:
Base-Base interactions energy: -86.313
where: short stacking energy: -24.190
Base-Backbone interact. energy: -0.517
local terms energy: -50.977634
where:
bonds (distance) C4'-P energy: -13.056
bonds (distance) P-C4' energy: -21.522
flat angles C4'-P-C4' energy: -6.201
flat angles P-C4'-P energy: -7.921
tors. eta vs tors. theta energy: -2.278
Dist. restrs. and SS energy: 5.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -227.919948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.919948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.274623 (E_RNA)
where:
Base-Base interactions energy: -152.518
where: short stacking energy: -58.063
Base-Backbone interact. energy: -0.639
local terms energy: -75.855236
where:
bonds (distance) C4'-P energy: -17.531
bonds (distance) P-C4' energy: -16.374
flat angles C4'-P-C4' energy: -11.321
flat angles P-C4'-P energy: -12.508
tors. eta vs tors. theta energy: -18.121
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -209.057636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.057636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.963780 (E_RNA)
where:
Base-Base interactions energy: -134.635
where: short stacking energy: -53.313
Base-Backbone interact. energy: -0.779
local terms energy: -75.703386
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -18.499
flat angles C4'-P-C4' energy: -16.049
flat angles P-C4'-P energy: -12.064
tors. eta vs tors. theta energy: -12.687
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -207.644176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.644176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.059623 (E_RNA)
where:
Base-Base interactions energy: -132.990
where: short stacking energy: -48.857
Base-Backbone interact. energy: -0.974
local terms energy: -75.059507
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -15.237
flat angles C4'-P-C4' energy: -16.061
flat angles P-C4'-P energy: -11.712
tors. eta vs tors. theta energy: -15.381
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -206.411438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.411438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.702461 (E_RNA)
where:
Base-Base interactions energy: -135.025
where: short stacking energy: -52.859
Base-Backbone interact. energy: -0.723
local terms energy: -71.036105
where:
bonds (distance) C4'-P energy: -10.519
bonds (distance) P-C4' energy: -20.422
flat angles C4'-P-C4' energy: -17.524
flat angles P-C4'-P energy: -12.352
tors. eta vs tors. theta energy: -10.219
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -177.815235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.815235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.106497 (E_RNA)
where:
Base-Base interactions energy: -119.068
where: short stacking energy: -43.262
Base-Backbone interact. energy: 0.743
local terms energy: -63.800301
where:
bonds (distance) C4'-P energy: -13.184
bonds (distance) P-C4' energy: -19.066
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -8.326
tors. eta vs tors. theta energy: -8.274
Dist. restrs. and SS energy: 4.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -168.733104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.733104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.294543 (E_RNA)
where:
Base-Base interactions energy: -115.313
where: short stacking energy: -47.029
Base-Backbone interact. energy: 2.110
local terms energy: -57.091053
where:
bonds (distance) C4'-P energy: -8.755
bonds (distance) P-C4' energy: -14.110
flat angles C4'-P-C4' energy: -13.972
flat angles P-C4'-P energy: -8.520
tors. eta vs tors. theta energy: -11.735
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -128.013248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.013248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.412059 (E_RNA)
where:
Base-Base interactions energy: -86.754
where: short stacking energy: -31.810
Base-Backbone interact. energy: 1.762
local terms energy: -50.419863
where:
bonds (distance) C4'-P energy: -10.283
bonds (distance) P-C4' energy: -14.634
flat angles C4'-P-C4' energy: -9.459
flat angles P-C4'-P energy: -12.319
tors. eta vs tors. theta energy: -3.724
Dist. restrs. and SS energy: 7.399 (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: 2
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -138.404646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.404646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.934773 (E_RNA)
where:
Base-Base interactions energy: -82.618
where: short stacking energy: -33.050
Base-Backbone interact. energy: -0.064
local terms energy: -62.252100
where:
bonds (distance) C4'-P energy: -13.680
bonds (distance) P-C4' energy: -10.302
flat angles C4'-P-C4' energy: -16.937
flat angles P-C4'-P energy: -7.171
tors. eta vs tors. theta energy: -14.163
Dist. restrs. and SS energy: 6.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -217.312339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.312339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.017700 (E_RNA)
where:
Base-Base interactions energy: -144.850
where: short stacking energy: -60.857
Base-Backbone interact. energy: 0.985
local terms energy: -76.152993
where:
bonds (distance) C4'-P energy: -16.156
bonds (distance) P-C4' energy: -14.883
flat angles C4'-P-C4' energy: -18.050
flat angles P-C4'-P energy: -12.720
tors. eta vs tors. theta energy: -14.344
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: 2, replica: 7
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -213.654902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.654902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.821673 (E_RNA)
where:
Base-Base interactions energy: -141.555
where: short stacking energy: -56.048
Base-Backbone interact. energy: -1.052
local terms energy: -72.196119
where:
bonds (distance) C4'-P energy: -14.295
bonds (distance) P-C4' energy: -18.337
flat angles C4'-P-C4' energy: -14.621
flat angles P-C4'-P energy: -11.426
tors. eta vs tors. theta energy: -13.516
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -209.297782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.297782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.508239 (E_RNA)
where:
Base-Base interactions energy: -135.819
where: short stacking energy: -51.464
Base-Backbone interact. energy: -1.323
local terms energy: -74.013972
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -16.956
flat angles C4'-P-C4' energy: -12.576
flat angles P-C4'-P energy: -13.447
tors. eta vs tors. theta energy: -13.578
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -214.782658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.782658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.315290 (E_RNA)
where:
Base-Base interactions energy: -138.776
where: short stacking energy: -52.257
Base-Backbone interact. energy: -0.583
local terms energy: -75.955440
where:
bonds (distance) C4'-P energy: -15.026
bonds (distance) P-C4' energy: -13.441
flat angles C4'-P-C4' energy: -18.924
flat angles P-C4'-P energy: -12.661
tors. eta vs tors. theta energy: -15.903
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: 5, replica: 8
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -165.953488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.953488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.609442 (E_RNA)
where:
Base-Base interactions energy: -110.597
where: short stacking energy: -46.639
Base-Backbone interact. energy: -0.198
local terms energy: -62.813471
where:
bonds (distance) C4'-P energy: -12.016
bonds (distance) P-C4' energy: -12.785
flat angles C4'-P-C4' energy: -10.833
flat angles P-C4'-P energy: -11.090
tors. eta vs tors. theta energy: -16.089
Dist. restrs. and SS energy: 6.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -183.936035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.936035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.490712 (E_RNA)
where:
Base-Base interactions energy: -129.739
where: short stacking energy: -51.907
Base-Backbone interact. energy: 2.947
local terms energy: -57.698655
where:
bonds (distance) C4'-P energy: -16.727
bonds (distance) P-C4' energy: -16.135
flat angles C4'-P-C4' energy: -10.728
flat angles P-C4'-P energy: -6.706
tors. eta vs tors. theta energy: -7.402
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: 7, replica: 3
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -136.621837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.621837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.236036 (E_RNA)
where:
Base-Base interactions energy: -92.984
where: short stacking energy: -29.801
Base-Backbone interact. energy: 0.750
local terms energy: -51.764170
where:
bonds (distance) C4'-P energy: -14.869
bonds (distance) P-C4' energy: -14.955
flat angles C4'-P-C4' energy: -14.743
flat angles P-C4'-P energy: -3.723
tors. eta vs tors. theta energy: -3.474
Dist. restrs. and SS energy: 6.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -102.946488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.946488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.111546 (E_RNA)
where:
Base-Base interactions energy: -57.317
where: short stacking energy: -26.916
Base-Backbone interact. energy: -0.432
local terms energy: -56.361874
where:
bonds (distance) C4'-P energy: -15.018
bonds (distance) P-C4' energy: -16.323
flat angles C4'-P-C4' energy: -10.635
flat angles P-C4'-P energy: -8.713
tors. eta vs tors. theta energy: -5.673
Dist. restrs. and SS energy: 11.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -224.467516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.467516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.896162 (E_RNA)
where:
Base-Base interactions energy: -145.143
where: short stacking energy: -60.310
Base-Backbone interact. energy: -1.302
local terms energy: -78.451034
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -17.002
flat angles C4'-P-C4' energy: -16.902
flat angles P-C4'-P energy: -14.274
tors. eta vs tors. theta energy: -13.940
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -210.873566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.873566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.883635 (E_RNA)
where:
Base-Base interactions energy: -142.595
where: short stacking energy: -62.002
Base-Backbone interact. energy: -0.017
local terms energy: -72.524863
where:
bonds (distance) C4'-P energy: -13.168
bonds (distance) P-C4' energy: -14.612
flat angles C4'-P-C4' energy: -19.000
flat angles P-C4'-P energy: -10.550
tors. eta vs tors. theta energy: -15.196
Dist. restrs. and SS energy: 4.010 (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: 5
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -205.068642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.068642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.288812 (E_RNA)
where:
Base-Base interactions energy: -128.752
where: short stacking energy: -46.603
Base-Backbone interact. energy: -1.259
local terms energy: -75.539147
where:
bonds (distance) C4'-P energy: -13.266
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -17.837
flat angles P-C4'-P energy: -12.605
tors. eta vs tors. theta energy: -14.164
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -211.971863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.971863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.056230 (E_RNA)
where:
Base-Base interactions energy: -141.766
where: short stacking energy: -59.850
Base-Backbone interact. energy: -0.633
local terms energy: -69.658082
where:
bonds (distance) C4'-P energy: -17.470
bonds (distance) P-C4' energy: -14.893
flat angles C4'-P-C4' energy: -18.231
flat angles P-C4'-P energy: -6.977
tors. eta vs tors. theta energy: -12.088
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: 5, replica: 4
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -198.818981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.818981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.453589 (E_RNA)
where:
Base-Base interactions energy: -131.447
where: short stacking energy: -55.342
Base-Backbone interact. energy: 0.356
local terms energy: -68.363089
where:
bonds (distance) C4'-P energy: -15.078
bonds (distance) P-C4' energy: -16.364
flat angles C4'-P-C4' energy: -9.749
flat angles P-C4'-P energy: -12.149
tors. eta vs tors. theta energy: -15.023
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -162.328861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.328861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.098972 (E_RNA)
where:
Base-Base interactions energy: -107.328
where: short stacking energy: -29.589
Base-Backbone interact. energy: -0.285
local terms energy: -60.189938
where:
bonds (distance) C4'-P energy: -18.814
bonds (distance) P-C4' energy: -13.237
flat angles C4'-P-C4' energy: -16.460
flat angles P-C4'-P energy: -0.777
tors. eta vs tors. theta energy: -10.903
Dist. restrs. and SS energy: 3.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -141.667925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.667925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.345588 (E_RNA)
where:
Base-Base interactions energy: -90.871
where: short stacking energy: -39.128
Base-Backbone interact. energy: -0.410
local terms energy: -56.065245
where:
bonds (distance) C4'-P energy: -12.840
bonds (distance) P-C4' energy: -12.010
flat angles C4'-P-C4' energy: -11.059
flat angles P-C4'-P energy: -10.238
tors. eta vs tors. theta energy: -9.919
Dist. restrs. and SS energy: 5.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -112.061686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.061686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.543365 (E_RNA)
where:
Base-Base interactions energy: -78.430
where: short stacking energy: -27.231
Base-Backbone interact. energy: -0.275
local terms energy: -38.838038
where:
bonds (distance) C4'-P energy: -9.065
bonds (distance) P-C4' energy: -10.444
flat angles C4'-P-C4' energy: -9.411
flat angles P-C4'-P energy: -5.835
tors. eta vs tors. theta energy: -4.083
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: 1, replica: 7
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -224.465491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.465491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.786417 (E_RNA)
where:
Base-Base interactions energy: -144.173
where: short stacking energy: -52.302
Base-Backbone interact. energy: -1.319
local terms energy: -79.956113
where:
bonds (distance) C4'-P energy: -16.686
bonds (distance) P-C4' energy: -19.216
flat angles C4'-P-C4' energy: -15.726
flat angles P-C4'-P energy: -13.520
tors. eta vs tors. theta energy: -14.808
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -217.482964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.482964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.542006 (E_RNA)
where:
Base-Base interactions energy: -146.109
where: short stacking energy: -58.545
Base-Backbone interact. energy: -1.000
local terms energy: -70.433769
where:
bonds (distance) C4'-P energy: -16.823
bonds (distance) P-C4' energy: -13.801
flat angles C4'-P-C4' energy: -12.793
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -16.015
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: 6
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -206.677389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.677389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.461012 (E_RNA)
where:
Base-Base interactions energy: -140.799
where: short stacking energy: -61.383
Base-Backbone interact. energy: -1.455
local terms energy: -66.716575
where:
bonds (distance) C4'-P energy: -10.627
bonds (distance) P-C4' energy: -16.990
flat angles C4'-P-C4' energy: -15.438
flat angles P-C4'-P energy: -7.517
tors. eta vs tors. theta energy: -16.145
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -213.240938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.240938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.047501 (E_RNA)
where:
Base-Base interactions energy: -139.645
where: short stacking energy: -56.053
Base-Backbone interact. energy: -0.029
local terms energy: -74.373632
where:
bonds (distance) C4'-P energy: -16.020
bonds (distance) P-C4' energy: -17.470
flat angles C4'-P-C4' energy: -17.093
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -11.356
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -207.856419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.856419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.597442 (E_RNA)
where:
Base-Base interactions energy: -133.591
where: short stacking energy: -50.016
Base-Backbone interact. energy: -1.043
local terms energy: -75.301673
where:
bonds (distance) C4'-P energy: -14.588
bonds (distance) P-C4' energy: -13.538
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -10.773
tors. eta vs tors. theta energy: -19.319
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -142.461748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.461748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.211842 (E_RNA)
where:
Base-Base interactions energy: -97.950
where: short stacking energy: -34.192
Base-Backbone interact. energy: -0.406
local terms energy: -46.854891
where:
bonds (distance) C4'-P energy: -10.218
bonds (distance) P-C4' energy: -17.261
flat angles C4'-P-C4' energy: -6.311
flat angles P-C4'-P energy: -5.583
tors. eta vs tors. theta energy: -7.482
Dist. restrs. and SS energy: 2.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -145.140864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.140864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.075475 (E_RNA)
where:
Base-Base interactions energy: -94.123
where: short stacking energy: -32.385
Base-Backbone interact. energy: 0.039
local terms energy: -54.991285
where:
bonds (distance) C4'-P energy: -12.345
bonds (distance) P-C4' energy: -11.168
flat angles C4'-P-C4' energy: -16.157
flat angles P-C4'-P energy: -7.884
tors. eta vs tors. theta energy: -7.437
Dist. restrs. and SS energy: 3.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -123.280587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.280587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.821357 (E_RNA)
where:
Base-Base interactions energy: -73.697
where: short stacking energy: -21.182
Base-Backbone interact. energy: -0.384
local terms energy: -56.817675
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -17.265
flat angles C4'-P-C4' energy: -11.538
flat angles P-C4'-P energy: -8.721
tors. eta vs tors. theta energy: -5.187
Dist. restrs. and SS energy: 6.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -220.849664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.849664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.274659 (E_RNA)
where:
Base-Base interactions energy: -142.501
where: short stacking energy: -59.405
Base-Backbone interact. energy: -0.436
local terms energy: -78.377822
where:
bonds (distance) C4'-P energy: -14.164
bonds (distance) P-C4' energy: -18.898
flat angles C4'-P-C4' energy: -17.113
flat angles P-C4'-P energy: -10.738
tors. eta vs tors. theta energy: -17.464
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -208.453223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.453223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.859914 (E_RNA)
where:
Base-Base interactions energy: -132.260
where: short stacking energy: -56.946
Base-Backbone interact. energy: -0.583
local terms energy: -77.445902
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -16.651
flat angles P-C4'-P energy: -8.172
tors. eta vs tors. theta energy: -15.975
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -208.615975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.615975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.329768 (E_RNA)
where:
Base-Base interactions energy: -139.466
where: short stacking energy: -58.840
Base-Backbone interact. energy: -0.421
local terms energy: -69.442259
where:
bonds (distance) C4'-P energy: -15.643
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -14.611
flat angles P-C4'-P energy: -8.133
tors. eta vs tors. theta energy: -13.168
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -202.827728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.827728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.084423 (E_RNA)
where:
Base-Base interactions energy: -135.319
where: short stacking energy: -56.043
Base-Backbone interact. energy: -1.206
local terms energy: -69.590565
where:
bonds (distance) C4'-P energy: -12.641
bonds (distance) P-C4' energy: -16.065
flat angles C4'-P-C4' energy: -15.102
flat angles P-C4'-P energy: -8.939
tors. eta vs tors. theta energy: -16.844
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -199.087062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.087062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.212325 (E_RNA)
where:
Base-Base interactions energy: -128.877
where: short stacking energy: -48.895
Base-Backbone interact. energy: -1.031
local terms energy: -71.188574
where:
bonds (distance) C4'-P energy: -13.471
bonds (distance) P-C4' energy: -20.863
flat angles C4'-P-C4' energy: -11.924
flat angles P-C4'-P energy: -11.517
tors. eta vs tors. theta energy: -13.413
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -145.375413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.375413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.497163 (E_RNA)
where:
Base-Base interactions energy: -91.992
where: short stacking energy: -29.640
Base-Backbone interact. energy: -0.513
local terms energy: -57.991898
where:
bonds (distance) C4'-P energy: -13.312
bonds (distance) P-C4' energy: -14.360
flat angles C4'-P-C4' energy: -15.688
flat angles P-C4'-P energy: -7.644
tors. eta vs tors. theta energy: -6.988
Dist. restrs. and SS energy: 5.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -141.152387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.152387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.427411 (E_RNA)
where:
Base-Base interactions energy: -86.403
where: short stacking energy: -35.376
Base-Backbone interact. energy: -0.014
local terms energy: -62.010608
where:
bonds (distance) C4'-P energy: -15.805
bonds (distance) P-C4' energy: -22.153
flat angles C4'-P-C4' energy: -13.137
flat angles P-C4'-P energy: -5.068
tors. eta vs tors. theta energy: -5.848
Dist. restrs. and SS energy: 7.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -127.580168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.580168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.673780 (E_RNA)
where:
Base-Base interactions energy: -79.923
where: short stacking energy: -34.236
Base-Backbone interact. energy: -1.129
local terms energy: -51.621400
where:
bonds (distance) C4'-P energy: -12.349
bonds (distance) P-C4' energy: -13.480
flat angles C4'-P-C4' energy: -6.519
flat angles P-C4'-P energy: -9.341
tors. eta vs tors. theta energy: -9.932
Dist. restrs. and SS energy: 5.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -209.561741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.561741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.628571 (E_RNA)
where:
Base-Base interactions energy: -141.834
where: short stacking energy: -51.827
Base-Backbone interact. energy: -0.211
local terms energy: -67.671709
where:
bonds (distance) C4'-P energy: -14.912
bonds (distance) P-C4' energy: -19.532
flat angles C4'-P-C4' energy: -8.743
flat angles P-C4'-P energy: -12.690
tors. eta vs tors. theta energy: -11.796
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -216.318550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.318550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.540853 (E_RNA)
where:
Base-Base interactions energy: -143.066
where: short stacking energy: -56.353
Base-Backbone interact. energy: -0.428
local terms energy: -73.046666
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -15.805
flat angles C4'-P-C4' energy: -15.606
flat angles P-C4'-P energy: -10.101
tors. eta vs tors. theta energy: -15.259
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -211.959425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.959425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.291055 (E_RNA)
where:
Base-Base interactions energy: -140.369
where: short stacking energy: -58.921
Base-Backbone interact. energy: -1.211
local terms energy: -70.799152
where:
bonds (distance) C4'-P energy: -13.998
bonds (distance) P-C4' energy: -13.681
flat angles C4'-P-C4' energy: -16.912
flat angles P-C4'-P energy: -11.495
tors. eta vs tors. theta energy: -14.713
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -217.654858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.654858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.654858 (E_RNA)
where:
Base-Base interactions energy: -140.142
where: short stacking energy: -50.489
Base-Backbone interact. energy: -0.698
local terms energy: -76.989132
where:
bonds (distance) C4'-P energy: -14.938
bonds (distance) P-C4' energy: -16.738
flat angles C4'-P-C4' energy: -15.553
flat angles P-C4'-P energy: -14.495
tors. eta vs tors. theta energy: -15.265
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -195.739489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.739489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.278871 (E_RNA)
where:
Base-Base interactions energy: -132.732
where: short stacking energy: -54.631
Base-Backbone interact. energy: -0.481
local terms energy: -63.065448
where:
bonds (distance) C4'-P energy: -13.843
bonds (distance) P-C4' energy: -17.582
flat angles C4'-P-C4' energy: -12.219
flat angles P-C4'-P energy: -7.451
tors. eta vs tors. theta energy: -11.971
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -166.578315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.578315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.060315 (E_RNA)
where:
Base-Base interactions energy: -110.023
where: short stacking energy: -29.259
Base-Backbone interact. energy: -0.011
local terms energy: -59.026962
where:
bonds (distance) C4'-P energy: -14.716
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -9.575
flat angles P-C4'-P energy: -10.546
tors. eta vs tors. theta energy: -6.764
Dist. restrs. and SS energy: 2.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -132.198941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.198941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.180309 (E_RNA)
where:
Base-Base interactions energy: -96.446
where: short stacking energy: -26.094
Base-Backbone interact. energy: 0.303
local terms energy: -48.037186
where:
bonds (distance) C4'-P energy: -11.159
bonds (distance) P-C4' energy: -15.381
flat angles C4'-P-C4' energy: -13.230
flat angles P-C4'-P energy: -4.706
tors. eta vs tors. theta energy: -3.562
Dist. restrs. and SS energy: 11.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -134.571793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.571793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.923528 (E_RNA)
where:
Base-Base interactions energy: -85.697
where: short stacking energy: -33.589
Base-Backbone interact. energy: -0.656
local terms energy: -50.569847
where:
bonds (distance) C4'-P energy: -11.599
bonds (distance) P-C4' energy: -9.048
flat angles C4'-P-C4' energy: -15.079
flat angles P-C4'-P energy: -8.551
tors. eta vs tors. theta energy: -6.293
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: 4
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -229.604259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.604259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.770343 (E_RNA)
where:
Base-Base interactions energy: -145.797
where: short stacking energy: -60.451
Base-Backbone interact. energy: -0.432
local terms energy: -83.541970
where:
bonds (distance) C4'-P energy: -14.666
bonds (distance) P-C4' energy: -19.912
flat angles C4'-P-C4' energy: -19.911
flat angles P-C4'-P energy: -12.446
tors. eta vs tors. theta energy: -16.607
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -217.045519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.045519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.823701 (E_RNA)
where:
Base-Base interactions energy: -144.174
where: short stacking energy: -55.556
Base-Backbone interact. energy: 0.909
local terms energy: -74.557832
where:
bonds (distance) C4'-P energy: -16.380
bonds (distance) P-C4' energy: -19.011
flat angles C4'-P-C4' energy: -15.112
flat angles P-C4'-P energy: -13.343
tors. eta vs tors. theta energy: -10.711
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: 3, replica: 1
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -213.807713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.807713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.030338 (E_RNA)
where:
Base-Base interactions energy: -136.717
where: short stacking energy: -52.623
Base-Backbone interact. energy: -0.891
local terms energy: -76.760345
where:
bonds (distance) C4'-P energy: -17.411
bonds (distance) P-C4' energy: -18.222
flat angles C4'-P-C4' energy: -14.496
flat angles P-C4'-P energy: -13.101
tors. eta vs tors. theta energy: -13.531
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -209.942627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.942627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.137284 (E_RNA)
where:
Base-Base interactions energy: -142.873
where: short stacking energy: -54.811
Base-Backbone interact. energy: -0.800
local terms energy: -66.463887
where:
bonds (distance) C4'-P energy: -13.142
bonds (distance) P-C4' energy: -15.232
flat angles C4'-P-C4' energy: -16.682
flat angles P-C4'-P energy: -9.171
tors. eta vs tors. theta energy: -12.236
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -200.347880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.347880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.443647 (E_RNA)
where:
Base-Base interactions energy: -137.650
where: short stacking energy: -51.352
Base-Backbone interact. energy: -0.603
local terms energy: -62.190612
where:
bonds (distance) C4'-P energy: -14.682
bonds (distance) P-C4' energy: -13.672
flat angles C4'-P-C4' energy: -8.458
flat angles P-C4'-P energy: -7.262
tors. eta vs tors. theta energy: -18.117
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: 6, replica: 8
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -166.395270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.395270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.916008 (E_RNA)
where:
Base-Base interactions energy: -113.014
where: short stacking energy: -29.064
Base-Backbone interact. energy: -0.092
local terms energy: -54.809274
where:
bonds (distance) C4'-P energy: -11.556
bonds (distance) P-C4' energy: -13.193
flat angles C4'-P-C4' energy: -14.617
flat angles P-C4'-P energy: -4.711
tors. eta vs tors. theta energy: -10.733
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: 3
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -123.619074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.619074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.850484 (E_RNA)
where:
Base-Base interactions energy: -73.735
where: short stacking energy: -32.431
Base-Backbone interact. energy: 0.058
local terms energy: -56.173133
where:
bonds (distance) C4'-P energy: -13.129
bonds (distance) P-C4' energy: -16.688
flat angles C4'-P-C4' energy: -11.463
flat angles P-C4'-P energy: -10.174
tors. eta vs tors. theta energy: -4.718
Dist. restrs. and SS energy: 6.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -120.466603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.466603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.395807 (E_RNA)
where:
Base-Base interactions energy: -85.647
where: short stacking energy: -27.382
Base-Backbone interact. energy: 1.022
local terms energy: -42.872953
where:
bonds (distance) C4'-P energy: -14.094
bonds (distance) P-C4' energy: -12.500
flat angles C4'-P-C4' energy: -6.825
flat angles P-C4'-P energy: -6.208
tors. eta vs tors. theta energy: -3.246
Dist. restrs. and SS energy: 5.929 (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: 4
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -226.893227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.893227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.436949 (E_RNA)
where:
Base-Base interactions energy: -147.185
where: short stacking energy: -58.357
Base-Backbone interact. energy: -0.413
local terms energy: -79.838795
where:
bonds (distance) C4'-P energy: -16.283
bonds (distance) P-C4' energy: -17.726
flat angles C4'-P-C4' energy: -19.153
flat angles P-C4'-P energy: -12.255
tors. eta vs tors. theta energy: -14.423
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: 1
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -218.679704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.679704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.061331 (E_RNA)
where:
Base-Base interactions energy: -142.758
where: short stacking energy: -65.709
Base-Backbone interact. energy: -0.419
local terms energy: -75.985340
where:
bonds (distance) C4'-P energy: -13.466
bonds (distance) P-C4' energy: -15.637
flat angles C4'-P-C4' energy: -17.310
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -16.913
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -215.539428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.539428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.668513 (E_RNA)
where:
Base-Base interactions energy: -143.819
where: short stacking energy: -51.065
Base-Backbone interact. energy: -0.818
local terms energy: -71.031975
where:
bonds (distance) C4'-P energy: -13.436
bonds (distance) P-C4' energy: -16.182
flat angles C4'-P-C4' energy: -18.057
flat angles P-C4'-P energy: -12.807
tors. eta vs tors. theta energy: -10.550
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: 449
Temperature: 1.092857
Total energy: -196.349279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.349279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.920158 (E_RNA)
where:
Base-Base interactions energy: -133.208
where: short stacking energy: -54.276
Base-Backbone interact. energy: -0.838
local terms energy: -68.776249
where:
bonds (distance) C4'-P energy: -18.641
bonds (distance) P-C4' energy: -13.049
flat angles C4'-P-C4' energy: -15.509
flat angles P-C4'-P energy: -8.109
tors. eta vs tors. theta energy: -13.469
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.902 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -180.937506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.937506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.385540 (E_RNA)
where:
Base-Base interactions energy: -130.216
where: short stacking energy: -54.467
Base-Backbone interact. energy: -0.592
local terms energy: -51.794077
where:
bonds (distance) C4'-P energy: -12.690
bonds (distance) P-C4' energy: -10.088
flat angles C4'-P-C4' energy: -11.733
flat angles P-C4'-P energy: -6.863
tors. eta vs tors. theta energy: -10.420
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -163.442467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.442467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.149115 (E_RNA)
where:
Base-Base interactions energy: -121.571
where: short stacking energy: -37.833
Base-Backbone interact. energy: -0.097
local terms energy: -46.341390
where:
bonds (distance) C4'-P energy: -10.730
bonds (distance) P-C4' energy: -9.071
flat angles C4'-P-C4' energy: -13.716
flat angles P-C4'-P energy: -2.743
tors. eta vs tors. theta energy: -10.081
Dist. restrs. and SS energy: 3.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -157.659544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.659544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.432432 (E_RNA)
where:
Base-Base interactions energy: -99.616
where: short stacking energy: -35.995
Base-Backbone interact. energy: -0.561
local terms energy: -61.068484
where:
bonds (distance) C4'-P energy: -13.314
bonds (distance) P-C4' energy: -13.052
flat angles C4'-P-C4' energy: -9.690
flat angles P-C4'-P energy: -9.306
tors. eta vs tors. theta energy: -15.707
Dist. restrs. and SS energy: 2.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -128.690666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.690666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.075799 (E_RNA)
where:
Base-Base interactions energy: -87.651
where: short stacking energy: -36.599
Base-Backbone interact. energy: -0.259
local terms energy: -46.165454
where:
bonds (distance) C4'-P energy: -7.707
bonds (distance) P-C4' energy: -16.985
flat angles C4'-P-C4' energy: -7.331
flat angles P-C4'-P energy: -6.797
tors. eta vs tors. theta energy: -7.345
Dist. restrs. and SS energy: 5.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -229.991214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.991214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.520794 (E_RNA)
where:
Base-Base interactions energy: -155.339
where: short stacking energy: -60.671
Base-Backbone interact. energy: 0.986
local terms energy: -76.167329
where:
bonds (distance) C4'-P energy: -12.818
bonds (distance) P-C4' energy: -15.361
flat angles C4'-P-C4' energy: -17.514
flat angles P-C4'-P energy: -11.778
tors. eta vs tors. theta energy: -18.697
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: 2, replica: 4
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -212.938083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.938083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.161757 (E_RNA)
where:
Base-Base interactions energy: -134.327
where: short stacking energy: -56.276
Base-Backbone interact. energy: -0.243
local terms energy: -78.592133
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -14.395
flat angles C4'-P-C4' energy: -16.949
flat angles P-C4'-P energy: -14.466
tors. eta vs tors. theta energy: -16.469
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: 3, replica: 5
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -204.708745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.708745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.320799 (E_RNA)
where:
Base-Base interactions energy: -130.742
where: short stacking energy: -49.944
Base-Backbone interact. energy: -0.891
local terms energy: -74.260946
where:
bonds (distance) C4'-P energy: -16.751
bonds (distance) P-C4' energy: -17.012
flat angles C4'-P-C4' energy: -16.191
flat angles P-C4'-P energy: -11.410
tors. eta vs tors. theta energy: -12.897
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -208.366295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.366295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.662047 (E_RNA)
where:
Base-Base interactions energy: -135.077
where: short stacking energy: -55.950
Base-Backbone interact. energy: -1.079
local terms energy: -75.668729
where:
bonds (distance) C4'-P energy: -14.989
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -13.085
flat angles P-C4'-P energy: -12.507
tors. eta vs tors. theta energy: -14.947
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.162 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -164.793322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.793322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.832637 (E_RNA)
where:
Base-Base interactions energy: -112.011
where: short stacking energy: -38.603
Base-Backbone interact. energy: -0.131
local terms energy: -54.865343
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -14.382
flat angles C4'-P-C4' energy: -14.413
flat angles P-C4'-P energy: -8.594
tors. eta vs tors. theta energy: -3.672
Dist. restrs. and SS energy: 2.039 (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: 6
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -200.131855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.131855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.907158 (E_RNA)
where:
Base-Base interactions energy: -132.334
where: short stacking energy: -56.602
Base-Backbone interact. energy: -0.655
local terms energy: -67.942464
where:
bonds (distance) C4'-P energy: -13.113
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -13.921
flat angles P-C4'-P energy: -10.022
tors. eta vs tors. theta energy: -13.092
Dist. restrs. and SS energy: 0.775 (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: 2
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -146.152801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.152801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.192633 (E_RNA)
where:
Base-Base interactions energy: -93.532
where: short stacking energy: -35.866
Base-Backbone interact. energy: 2.582
local terms energy: -58.242540
where:
bonds (distance) C4'-P energy: -11.611
bonds (distance) P-C4' energy: -14.014
flat angles C4'-P-C4' energy: -15.044
flat angles P-C4'-P energy: -10.053
tors. eta vs tors. theta energy: -7.520
Dist. restrs. and SS energy: 3.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -142.526014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.526014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.987980 (E_RNA)
where:
Base-Base interactions energy: -92.318
where: short stacking energy: -38.805
Base-Backbone interact. energy: -0.414
local terms energy: -56.691490
where:
bonds (distance) C4'-P energy: -10.108
bonds (distance) P-C4' energy: -17.303
flat angles C4'-P-C4' energy: -13.758
flat angles P-C4'-P energy: -5.325
tors. eta vs tors. theta energy: -10.197
Dist. restrs. and SS energy: 6.462 (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: 1
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -232.894283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.894283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.021090 (E_RNA)
where:
Base-Base interactions energy: -152.322
where: short stacking energy: -64.385
Base-Backbone interact. energy: -0.479
local terms energy: -80.219621
where:
bonds (distance) C4'-P energy: -14.155
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -17.483
flat angles P-C4'-P energy: -11.835
tors. eta vs tors. theta energy: -17.696
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: 451
Temperature: 0.964286
Total energy: -213.660365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.660365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.777677 (E_RNA)
where:
Base-Base interactions energy: -139.418
where: short stacking energy: -58.110
Base-Backbone interact. energy: -1.126
local terms energy: -73.233651
where:
bonds (distance) C4'-P energy: -14.167
bonds (distance) P-C4' energy: -17.272
flat angles C4'-P-C4' energy: -15.090
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -12.808
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: 4
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -215.350741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.350741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.595145 (E_RNA)
where:
Base-Base interactions energy: -143.265
where: short stacking energy: -60.051
Base-Backbone interact. energy: -0.714
local terms energy: -71.616451
where:
bonds (distance) C4'-P energy: -14.683
bonds (distance) P-C4' energy: -15.418
flat angles C4'-P-C4' energy: -15.079
flat angles P-C4'-P energy: -10.218
tors. eta vs tors. theta energy: -16.217
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: 8
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -178.650660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.650660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.157032 (E_RNA)
where:
Base-Base interactions energy: -117.453
where: short stacking energy: -45.395
Base-Backbone interact. energy: -0.721
local terms energy: -64.982542
where:
bonds (distance) C4'-P energy: -15.369
bonds (distance) P-C4' energy: -14.292
flat angles C4'-P-C4' energy: -15.402
flat angles P-C4'-P energy: -13.619
tors. eta vs tors. theta energy: -6.301
Dist. restrs. and SS energy: 4.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -179.814467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.814467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.656784 (E_RNA)
where:
Base-Base interactions energy: -120.909
where: short stacking energy: -44.990
Base-Backbone interact. energy: -0.721
local terms energy: -63.607161
where:
bonds (distance) C4'-P energy: -13.684
bonds (distance) P-C4' energy: -18.483
flat angles C4'-P-C4' energy: -11.979
flat angles P-C4'-P energy: -10.087
tors. eta vs tors. theta energy: -9.374
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.580 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -205.887155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.887155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.428736 (E_RNA)
where:
Base-Base interactions energy: -130.140
where: short stacking energy: -54.529
Base-Backbone interact. energy: -0.700
local terms energy: -76.588212
where:
bonds (distance) C4'-P energy: -11.656
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -16.843
flat angles P-C4'-P energy: -13.965
tors. eta vs tors. theta energy: -15.915
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -144.213235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.213235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.346831 (E_RNA)
where:
Base-Base interactions energy: -85.864
where: short stacking energy: -28.012
Base-Backbone interact. energy: -0.493
local terms energy: -61.990332
where:
bonds (distance) C4'-P energy: -15.867
bonds (distance) P-C4' energy: -11.946
flat angles C4'-P-C4' energy: -11.560
flat angles P-C4'-P energy: -14.755
tors. eta vs tors. theta energy: -7.863
Dist. restrs. and SS energy: 4.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -126.744323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.744323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.819036 (E_RNA)
where:
Base-Base interactions energy: -78.792
where: short stacking energy: -33.750
Base-Backbone interact. energy: -1.070
local terms energy: -51.956863
where:
bonds (distance) C4'-P energy: -9.640
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -14.671
flat angles P-C4'-P energy: -9.425
tors. eta vs tors. theta energy: -1.131
Dist. restrs. and SS energy: 5.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -221.658388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.658388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.734453 (E_RNA)
where:
Base-Base interactions energy: -146.512
where: short stacking energy: -56.676
Base-Backbone interact. energy: -1.099
local terms energy: -74.824272
where:
bonds (distance) C4'-P energy: -15.855
bonds (distance) P-C4' energy: -18.079
flat angles C4'-P-C4' energy: -16.327
flat angles P-C4'-P energy: -14.174
tors. eta vs tors. theta energy: -10.389
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -220.867121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.867121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.959625 (E_RNA)
where:
Base-Base interactions energy: -143.049
where: short stacking energy: -55.966
Base-Backbone interact. energy: 1.774
local terms energy: -79.684495
where:
bonds (distance) C4'-P energy: -18.669
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -18.176
flat angles P-C4'-P energy: -11.945
tors. eta vs tors. theta energy: -13.806
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -214.884217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.884217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.109177 (E_RNA)
where:
Base-Base interactions energy: -138.370
where: short stacking energy: -60.864
Base-Backbone interact. energy: -0.411
local terms energy: -76.328817
where:
bonds (distance) C4'-P energy: -13.435
bonds (distance) P-C4' energy: -16.717
flat angles C4'-P-C4' energy: -17.686
flat angles P-C4'-P energy: -11.155
tors. eta vs tors. theta energy: -17.336
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: 8
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -176.212475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.212475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.010918 (E_RNA)
where:
Base-Base interactions energy: -113.844
where: short stacking energy: -46.594
Base-Backbone interact. energy: 1.499
local terms energy: -67.665371
where:
bonds (distance) C4'-P energy: -9.648
bonds (distance) P-C4' energy: -18.408
flat angles C4'-P-C4' energy: -15.448
flat angles P-C4'-P energy: -8.406
tors. eta vs tors. theta energy: -15.755
Dist. restrs. and SS energy: 3.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -211.558259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.558259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.329179 (E_RNA)
where:
Base-Base interactions energy: -136.548
where: short stacking energy: -52.129
Base-Backbone interact. energy: -0.845
local terms energy: -74.935931
where:
bonds (distance) C4'-P energy: -10.922
bonds (distance) P-C4' energy: -21.768
flat angles C4'-P-C4' energy: -14.036
flat angles P-C4'-P energy: -10.089
tors. eta vs tors. theta energy: -18.121
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -171.561697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.561697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.732637 (E_RNA)
where:
Base-Base interactions energy: -114.970
where: short stacking energy: -39.722
Base-Backbone interact. energy: -0.472
local terms energy: -58.904779
where:
bonds (distance) C4'-P energy: -12.207
bonds (distance) P-C4' energy: -15.248
flat angles C4'-P-C4' energy: -16.697
flat angles P-C4'-P energy: -1.173
tors. eta vs tors. theta energy: -13.580
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.614 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -129.566817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.566817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.854983 (E_RNA)
where:
Base-Base interactions energy: -75.062
where: short stacking energy: -34.754
Base-Backbone interact. energy: -0.268
local terms energy: -59.525527
where:
bonds (distance) C4'-P energy: -15.050
bonds (distance) P-C4' energy: -18.106
flat angles C4'-P-C4' energy: -11.685
flat angles P-C4'-P energy: -9.537
tors. eta vs tors. theta energy: -5.146
Dist. restrs. and SS energy: 5.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -153.857784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.857784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.729891 (E_RNA)
where:
Base-Base interactions energy: -103.748
where: short stacking energy: -35.516
Base-Backbone interact. energy: -0.392
local terms energy: -53.589927
where:
bonds (distance) C4'-P energy: -8.092
bonds (distance) P-C4' energy: -14.669
flat angles C4'-P-C4' energy: -13.382
flat angles P-C4'-P energy: -6.199
tors. eta vs tors. theta energy: -11.248
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: 1, replica: 5
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -219.702202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.702202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.923081 (E_RNA)
where:
Base-Base interactions energy: -142.942
where: short stacking energy: -60.699
Base-Backbone interact. energy: -1.148
local terms energy: -76.768684
where:
bonds (distance) C4'-P energy: -13.460
bonds (distance) P-C4' energy: -15.182
flat angles C4'-P-C4' energy: -18.300
flat angles P-C4'-P energy: -14.180
tors. eta vs tors. theta energy: -15.647
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -222.406194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.406194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.678194 (E_RNA)
where:
Base-Base interactions energy: -139.409
where: short stacking energy: -58.219
Base-Backbone interact. energy: -0.665
local terms energy: -82.603720
where:
bonds (distance) C4'-P energy: -15.076
bonds (distance) P-C4' energy: -20.875
flat angles C4'-P-C4' energy: -14.507
flat angles P-C4'-P energy: -13.436
tors. eta vs tors. theta energy: -18.709
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -210.653662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.653662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.130288 (E_RNA)
where:
Base-Base interactions energy: -134.297
where: short stacking energy: -52.706
Base-Backbone interact. energy: 0.272
local terms energy: -77.105702
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -15.497
flat angles P-C4'-P energy: -11.996
tors. eta vs tors. theta energy: -13.701
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: 8
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -175.522949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.522949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.054707 (E_RNA)
where:
Base-Base interactions energy: -113.113
where: short stacking energy: -40.665
Base-Backbone interact. energy: -1.111
local terms energy: -63.830129
where:
bonds (distance) C4'-P energy: -8.601
bonds (distance) P-C4' energy: -17.222
flat angles C4'-P-C4' energy: -15.643
flat angles P-C4'-P energy: -11.900
tors. eta vs tors. theta energy: -10.464
Dist. restrs. and SS energy: 2.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -198.889325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.889325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.551476 (E_RNA)
where:
Base-Base interactions energy: -129.725
where: short stacking energy: -51.543
Base-Backbone interact. energy: 1.699
local terms energy: -71.525063
where:
bonds (distance) C4'-P energy: -16.286
bonds (distance) P-C4' energy: -18.200
flat angles C4'-P-C4' energy: -14.701
flat angles P-C4'-P energy: -8.895
tors. eta vs tors. theta energy: -13.444
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -187.972058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.972058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.407295 (E_RNA)
where:
Base-Base interactions energy: -120.843
where: short stacking energy: -45.740
Base-Backbone interact. energy: -0.804
local terms energy: -67.443191
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -13.662
flat angles C4'-P-C4' energy: -11.966
flat angles P-C4'-P energy: -11.728
tors. eta vs tors. theta energy: -14.138
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -124.830374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.830374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.553944 (E_RNA)
where:
Base-Base interactions energy: -82.068
where: short stacking energy: -27.358
Base-Backbone interact. energy: 0.122
local terms energy: -46.608217
where:
bonds (distance) C4'-P energy: -13.049
bonds (distance) P-C4' energy: -11.721
flat angles C4'-P-C4' energy: -10.926
flat angles P-C4'-P energy: -8.162
tors. eta vs tors. theta energy: -2.750
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: 8, replica: 3
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -156.113907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.113907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.555221 (E_RNA)
where:
Base-Base interactions energy: -102.117
where: short stacking energy: -37.534
Base-Backbone interact. energy: -0.268
local terms energy: -58.350400
where:
bonds (distance) C4'-P energy: -11.383
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: -12.997
flat angles P-C4'-P energy: -2.136
tors. eta vs tors. theta energy: -11.054
Dist. restrs. and SS energy: 4.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -223.668685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.668685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.529640 (E_RNA)
where:
Base-Base interactions energy: -150.651
where: short stacking energy: -66.510
Base-Backbone interact. energy: -1.008
local terms energy: -72.871596
where:
bonds (distance) C4'-P energy: -10.749
bonds (distance) P-C4' energy: -12.226
flat angles C4'-P-C4' energy: -16.064
flat angles P-C4'-P energy: -14.572
tors. eta vs tors. theta energy: -19.259
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -216.049054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.049054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.171678 (E_RNA)
where:
Base-Base interactions energy: -144.059
where: short stacking energy: -59.796
Base-Backbone interact. energy: -1.032
local terms energy: -72.395875
where:
bonds (distance) C4'-P energy: -14.429
bonds (distance) P-C4' energy: -15.343
flat angles C4'-P-C4' energy: -12.634
flat angles P-C4'-P energy: -13.707
tors. eta vs tors. theta energy: -16.283
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -202.155173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.155173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.747530 (E_RNA)
where:
Base-Base interactions energy: -133.818
where: short stacking energy: -58.918
Base-Backbone interact. energy: 0.517
local terms energy: -69.446489
where:
bonds (distance) C4'-P energy: -14.646
bonds (distance) P-C4' energy: -14.721
flat angles C4'-P-C4' energy: -19.473
flat angles P-C4'-P energy: -6.254
tors. eta vs tors. theta energy: -14.352
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: 4, replica: 8
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -182.137596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.137596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.276233 (E_RNA)
where:
Base-Base interactions energy: -116.851
where: short stacking energy: -44.888
Base-Backbone interact. energy: -0.119
local terms energy: -69.305729
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -15.070
flat angles C4'-P-C4' energy: -19.155
flat angles P-C4'-P energy: -7.377
tors. eta vs tors. theta energy: -9.419
Dist. restrs. and SS energy: 4.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -196.898342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.898342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.804033 (E_RNA)
where:
Base-Base interactions energy: -123.928
where: short stacking energy: -45.053
Base-Backbone interact. energy: -0.990
local terms energy: -74.570784
where:
bonds (distance) C4'-P energy: -10.878
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -17.640
flat angles P-C4'-P energy: -14.751
tors. eta vs tors. theta energy: -14.064
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -191.179498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.179498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.295690 (E_RNA)
where:
Base-Base interactions energy: -137.037
where: short stacking energy: -58.414
Base-Backbone interact. energy: -0.125
local terms energy: -54.133872
where:
bonds (distance) C4'-P energy: -7.594
bonds (distance) P-C4' energy: -10.862
flat angles C4'-P-C4' energy: -15.437
flat angles P-C4'-P energy: -7.917
tors. eta vs tors. theta energy: -12.325
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: 7, replica: 3
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -157.521558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.521558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.419285 (E_RNA)
where:
Base-Base interactions energy: -102.249
where: short stacking energy: -31.576
Base-Backbone interact. energy: -0.268
local terms energy: -56.285456
where:
bonds (distance) C4'-P energy: -16.363
bonds (distance) P-C4' energy: -13.908
flat angles C4'-P-C4' energy: -10.662
flat angles P-C4'-P energy: -12.076
tors. eta vs tors. theta energy: -3.277
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -121.962968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.962968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.067798 (E_RNA)
where:
Base-Base interactions energy: -81.980
where: short stacking energy: -29.393
Base-Backbone interact. energy: -0.235
local terms energy: -44.852613
where:
bonds (distance) C4'-P energy: -15.868
bonds (distance) P-C4' energy: -13.313
flat angles C4'-P-C4' energy: -6.518
flat angles P-C4'-P energy: -8.665
tors. eta vs tors. theta energy: -0.488
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: 1, replica: 1
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -225.260447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.260447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.771546 (E_RNA)
where:
Base-Base interactions energy: -142.834
where: short stacking energy: -59.197
Base-Backbone interact. energy: -1.051
local terms energy: -81.886326
where:
bonds (distance) C4'-P energy: -18.417
bonds (distance) P-C4' energy: -19.252
flat angles C4'-P-C4' energy: -19.269
flat angles P-C4'-P energy: -11.282
tors. eta vs tors. theta energy: -13.666
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -206.477017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.477017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.891920 (E_RNA)
where:
Base-Base interactions energy: -134.448
where: short stacking energy: -48.417
Base-Backbone interact. energy: -0.971
local terms energy: -71.472366
where:
bonds (distance) C4'-P energy: -16.860
bonds (distance) P-C4' energy: -19.542
flat angles C4'-P-C4' energy: -12.194
flat angles P-C4'-P energy: -11.451
tors. eta vs tors. theta energy: -11.425
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: 455
Temperature: 1.028571
Total energy: -209.847304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.847304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.863991 (E_RNA)
where:
Base-Base interactions energy: -130.698
where: short stacking energy: -49.963
Base-Backbone interact. energy: -1.266
local terms energy: -77.900289
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -19.185
flat angles C4'-P-C4' energy: -15.588
flat angles P-C4'-P energy: -12.328
tors. eta vs tors. theta energy: -11.638
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: 4, replica: 7
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -200.301685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.301685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.382505 (E_RNA)
where:
Base-Base interactions energy: -133.084
where: short stacking energy: -49.461
Base-Backbone interact. energy: -0.956
local terms energy: -67.343172
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -14.077
flat angles C4'-P-C4' energy: -13.871
flat angles P-C4'-P energy: -5.053
tors. eta vs tors. theta energy: -19.101
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -192.656748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.656748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.627095 (E_RNA)
where:
Base-Base interactions energy: -122.220
where: short stacking energy: -54.824
Base-Backbone interact. energy: -0.828
local terms energy: -74.578950
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -18.040
flat angles C4'-P-C4' energy: -17.474
flat angles P-C4'-P energy: -13.205
tors. eta vs tors. theta energy: -9.368
Dist. restrs. and SS energy: 4.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -169.227467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.227467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.977933 (E_RNA)
where:
Base-Base interactions energy: -105.028
where: short stacking energy: -37.495
Base-Backbone interact. energy: -0.836
local terms energy: -66.114257
where:
bonds (distance) C4'-P energy: -14.147
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -10.778
flat angles P-C4'-P energy: -15.626
tors. eta vs tors. theta energy: -9.504
Dist. restrs. and SS energy: 2.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -189.997502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.997502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.980167 (E_RNA)
where:
Base-Base interactions energy: -123.369
where: short stacking energy: -55.963
Base-Backbone interact. energy: -0.069
local terms energy: -68.542318
where:
bonds (distance) C4'-P energy: -13.891
bonds (distance) P-C4' energy: -17.392
flat angles C4'-P-C4' energy: -15.776
flat angles P-C4'-P energy: -8.230
tors. eta vs tors. theta energy: -13.253
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: 2
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -127.062639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.062639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.291944 (E_RNA)
where:
Base-Base interactions energy: -73.105
where: short stacking energy: -18.616
Base-Backbone interact. energy: -0.496
local terms energy: -58.842973
where:
bonds (distance) C4'-P energy: -9.901
bonds (distance) P-C4' energy: -15.626
flat angles C4'-P-C4' energy: -15.910
flat angles P-C4'-P energy: -10.731
tors. eta vs tors. theta energy: -6.674
Dist. restrs. and SS energy: 5.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -226.234620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.234620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.295893 (E_RNA)
where:
Base-Base interactions energy: -146.947
where: short stacking energy: -59.171
Base-Backbone interact. energy: -0.023
local terms energy: -79.326364
where:
bonds (distance) C4'-P energy: -17.737
bonds (distance) P-C4' energy: -16.807
flat angles C4'-P-C4' energy: -14.164
flat angles P-C4'-P energy: -13.940
tors. eta vs tors. theta energy: -16.678
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -217.919807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.919807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.934883 (E_RNA)
where:
Base-Base interactions energy: -147.098
where: short stacking energy: -60.979
Base-Backbone interact. energy: -0.353
local terms energy: -70.484215
where:
bonds (distance) C4'-P energy: -15.386
bonds (distance) P-C4' energy: -15.197
flat angles C4'-P-C4' energy: -16.299
flat angles P-C4'-P energy: -9.645
tors. eta vs tors. theta energy: -13.957
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: 5
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -204.075588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.075588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.780686 (E_RNA)
where:
Base-Base interactions energy: -131.826
where: short stacking energy: -45.140
Base-Backbone interact. energy: -0.788
local terms energy: -72.166720
where:
bonds (distance) C4'-P energy: -17.510
bonds (distance) P-C4' energy: -16.112
flat angles C4'-P-C4' energy: -16.889
flat angles P-C4'-P energy: -8.190
tors. eta vs tors. theta energy: -13.466
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: 4, replica: 7
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -187.124349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.124349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.360297 (E_RNA)
where:
Base-Base interactions energy: -125.644
where: short stacking energy: -46.252
Base-Backbone interact. energy: -0.720
local terms energy: -62.996701
where:
bonds (distance) C4'-P energy: -14.889
bonds (distance) P-C4' energy: -15.722
flat angles C4'-P-C4' energy: -17.970
flat angles P-C4'-P energy: -7.837
tors. eta vs tors. theta energy: -6.579
Dist. restrs. and SS energy: 2.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -173.497460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.497460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.172770 (E_RNA)
where:
Base-Base interactions energy: -113.421
where: short stacking energy: -39.755
Base-Backbone interact. energy: 1.672
local terms energy: -64.422931
where:
bonds (distance) C4'-P energy: -15.206
bonds (distance) P-C4' energy: -16.676
flat angles C4'-P-C4' energy: -14.332
flat angles P-C4'-P energy: -9.421
tors. eta vs tors. theta energy: -8.788
Dist. restrs. and SS energy: 2.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -163.649056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.649056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.907572 (E_RNA)
where:
Base-Base interactions energy: -110.889
where: short stacking energy: -44.909
Base-Backbone interact. energy: -0.585
local terms energy: -56.433198
where:
bonds (distance) C4'-P energy: -13.704
bonds (distance) P-C4' energy: -13.706
flat angles C4'-P-C4' energy: -11.520
flat angles P-C4'-P energy: -8.062
tors. eta vs tors. theta energy: -9.442
Dist. restrs. and SS energy: 4.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -188.081366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.081366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.442178 (E_RNA)
where:
Base-Base interactions energy: -132.573
where: short stacking energy: -51.303
Base-Backbone interact. energy: -0.279
local terms energy: -55.589802
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -2.239
flat angles P-C4'-P energy: -10.788
tors. eta vs tors. theta energy: -8.870
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: 8, replica: 2
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -123.795181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.795181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.295094 (E_RNA)
where:
Base-Base interactions energy: -69.658
where: short stacking energy: -27.879
Base-Backbone interact. energy: 0.623
local terms energy: -64.095160
where:
bonds (distance) C4'-P energy: -17.916
bonds (distance) P-C4' energy: -17.750
flat angles C4'-P-C4' energy: -15.710
flat angles P-C4'-P energy: -11.285
tors. eta vs tors. theta energy: -1.434
Dist. restrs. and SS energy: 8.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -236.014217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.014217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.025560 (E_RNA)
where:
Base-Base interactions energy: -154.397
where: short stacking energy: -62.355
Base-Backbone interact. energy: -0.860
local terms energy: -80.768345
where:
bonds (distance) C4'-P energy: -15.991
bonds (distance) P-C4' energy: -18.421
flat angles C4'-P-C4' energy: -16.792
flat angles P-C4'-P energy: -14.427
tors. eta vs tors. theta energy: -15.138
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -204.869812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.869812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.188714 (E_RNA)
where:
Base-Base interactions energy: -139.353
where: short stacking energy: -53.612
Base-Backbone interact. energy: -0.539
local terms energy: -65.297243
where:
bonds (distance) C4'-P energy: -13.081
bonds (distance) P-C4' energy: -17.644
flat angles C4'-P-C4' energy: -16.997
flat angles P-C4'-P energy: -7.351
tors. eta vs tors. theta energy: -10.224
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: 5
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -204.922012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.922012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.137394 (E_RNA)
where:
Base-Base interactions energy: -135.744
where: short stacking energy: -48.860
Base-Backbone interact. energy: -0.824
local terms energy: -68.845397
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -16.746
flat angles C4'-P-C4' energy: -11.204
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -12.316
Dist. restrs. and SS energy: 0.215 (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: 3
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -179.920782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.920782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.393814 (E_RNA)
where:
Base-Base interactions energy: -114.580
where: short stacking energy: -57.844
Base-Backbone interact. energy: -0.716
local terms energy: -66.097961
where:
bonds (distance) C4'-P energy: -15.569
bonds (distance) P-C4' energy: -12.492
flat angles C4'-P-C4' energy: -10.510
flat angles P-C4'-P energy: -14.351
tors. eta vs tors. theta energy: -13.176
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -190.960996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.960996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.331916 (E_RNA)
where:
Base-Base interactions energy: -123.635
where: short stacking energy: -50.615
Base-Backbone interact. energy: -0.885
local terms energy: -68.562749
where:
bonds (distance) C4'-P energy: -11.279
bonds (distance) P-C4' energy: -17.287
flat angles C4'-P-C4' energy: -14.607
flat angles P-C4'-P energy: -10.915
tors. eta vs tors. theta energy: -14.475
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -195.597289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.597289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.942778 (E_RNA)
where:
Base-Base interactions energy: -130.695
where: short stacking energy: -59.727
Base-Backbone interact. energy: 0.042
local terms energy: -66.289905
where:
bonds (distance) C4'-P energy: -11.242
bonds (distance) P-C4' energy: -13.999
flat angles C4'-P-C4' energy: -11.596
flat angles P-C4'-P energy: -10.881
tors. eta vs tors. theta energy: -18.572
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -184.396651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.396651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.408813 (E_RNA)
where:
Base-Base interactions energy: -125.927
where: short stacking energy: -52.865
Base-Backbone interact. energy: -0.162
local terms energy: -63.319306
where:
bonds (distance) C4'-P energy: -10.785
bonds (distance) P-C4' energy: -19.055
flat angles C4'-P-C4' energy: -10.543
flat angles P-C4'-P energy: -7.946
tors. eta vs tors. theta energy: -14.991
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: 2
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -127.268964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.268964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.654234 (E_RNA)
where:
Base-Base interactions energy: -87.772
where: short stacking energy: -29.928
Base-Backbone interact. energy: -0.293
local terms energy: -46.589657
where:
bonds (distance) C4'-P energy: -8.791
bonds (distance) P-C4' energy: -12.309
flat angles C4'-P-C4' energy: -12.926
flat angles P-C4'-P energy: -9.307
tors. eta vs tors. theta energy: -3.257
Dist. restrs. and SS energy: 7.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -222.510992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.510992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.200075 (E_RNA)
where:
Base-Base interactions energy: -142.850
where: short stacking energy: -60.659
Base-Backbone interact. energy: -0.089
local terms energy: -80.260998
where:
bonds (distance) C4'-P energy: -17.913
bonds (distance) P-C4' energy: -16.643
flat angles C4'-P-C4' energy: -16.172
flat angles P-C4'-P energy: -15.588
tors. eta vs tors. theta energy: -13.944
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: 2, replica: 4
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -208.531559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.531559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.843655 (E_RNA)
where:
Base-Base interactions energy: -137.934
where: short stacking energy: -55.213
Base-Backbone interact. energy: 0.444
local terms energy: -71.353684
where:
bonds (distance) C4'-P energy: -18.487
bonds (distance) P-C4' energy: -18.288
flat angles C4'-P-C4' energy: -13.971
flat angles P-C4'-P energy: -8.727
tors. eta vs tors. theta energy: -11.880
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: 5
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -202.784338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.784338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.452412 (E_RNA)
where:
Base-Base interactions energy: -136.977
where: short stacking energy: -57.425
Base-Backbone interact. energy: -1.432
local terms energy: -66.393267
where:
bonds (distance) C4'-P energy: -15.470
bonds (distance) P-C4' energy: -12.880
flat angles C4'-P-C4' energy: -12.894
flat angles P-C4'-P energy: -13.933
tors. eta vs tors. theta energy: -11.217
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -181.558219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.558219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.840146 (E_RNA)
where:
Base-Base interactions energy: -120.159
where: short stacking energy: -44.799
Base-Backbone interact. energy: -0.749
local terms energy: -60.931894
where:
bonds (distance) C4'-P energy: -9.971
bonds (distance) P-C4' energy: -12.547
flat angles C4'-P-C4' energy: -18.506
flat angles P-C4'-P energy: -13.493
tors. eta vs tors. theta energy: -6.414
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -176.956585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.956585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.066697 (E_RNA)
where:
Base-Base interactions energy: -119.979
where: short stacking energy: -44.837
Base-Backbone interact. energy: 1.234
local terms energy: -58.321301
where:
bonds (distance) C4'-P energy: -11.043
bonds (distance) P-C4' energy: -17.650
flat angles C4'-P-C4' energy: -9.972
flat angles P-C4'-P energy: -7.626
tors. eta vs tors. theta energy: -12.031
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: 6, replica: 7
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -173.041152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.041152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.096158 (E_RNA)
where:
Base-Base interactions energy: -122.001
where: short stacking energy: -50.013
Base-Backbone interact. energy: -0.578
local terms energy: -51.517084
where:
bonds (distance) C4'-P energy: -14.137
bonds (distance) P-C4' energy: -14.292
flat angles C4'-P-C4' energy: -10.367
flat angles P-C4'-P energy: 0.642
tors. eta vs tors. theta energy: -13.364
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -162.294572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.294572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.070693 (E_RNA)
where:
Base-Base interactions energy: -106.074
where: short stacking energy: -37.589
Base-Backbone interact. energy: -0.341
local terms energy: -59.655098
where:
bonds (distance) C4'-P energy: -17.078
bonds (distance) P-C4' energy: -16.392
flat angles C4'-P-C4' energy: -16.848
flat angles P-C4'-P energy: -3.857
tors. eta vs tors. theta energy: -5.480
Dist. restrs. and SS energy: 3.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -130.804375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.804375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.799943 (E_RNA)
where:
Base-Base interactions energy: -76.287
where: short stacking energy: -28.943
Base-Backbone interact. energy: 1.363
local terms energy: -60.875942
where:
bonds (distance) C4'-P energy: -14.240
bonds (distance) P-C4' energy: -15.772
flat angles C4'-P-C4' energy: -13.698
flat angles P-C4'-P energy: -8.759
tors. eta vs tors. theta energy: -8.407
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: 1
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -225.419948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.419948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.610524 (E_RNA)
where:
Base-Base interactions energy: -152.845
where: short stacking energy: -57.768
Base-Backbone interact. energy: -0.518
local terms energy: -72.247310
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -13.843
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -13.782
tors. eta vs tors. theta energy: -11.326
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -204.812994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.812994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.846702 (E_RNA)
where:
Base-Base interactions energy: -132.289
where: short stacking energy: -48.670
Base-Backbone interact. energy: -0.920
local terms energy: -73.305191
where:
bonds (distance) C4'-P energy: -13.630
bonds (distance) P-C4' energy: -17.484
flat angles C4'-P-C4' energy: -14.589
flat angles P-C4'-P energy: -13.969
tors. eta vs tors. theta energy: -13.634
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -219.731407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.731407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.731407 (E_RNA)
where:
Base-Base interactions energy: -142.615
where: short stacking energy: -60.059
Base-Backbone interact. energy: -0.532
local terms energy: -76.824974
where:
bonds (distance) C4'-P energy: -15.303
bonds (distance) P-C4' energy: -18.181
flat angles C4'-P-C4' energy: -17.284
flat angles P-C4'-P energy: -10.516
tors. eta vs tors. theta energy: -15.541
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -189.537775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.537775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.144425 (E_RNA)
where:
Base-Base interactions energy: -123.314
where: short stacking energy: -52.083
Base-Backbone interact. energy: -0.461
local terms energy: -66.369604
where:
bonds (distance) C4'-P energy: -16.220
bonds (distance) P-C4' energy: -16.204
flat angles C4'-P-C4' energy: -16.463
flat angles P-C4'-P energy: -9.457
tors. eta vs tors. theta energy: -8.025
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: 5, replica: 3
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -182.258898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.258898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.620829 (E_RNA)
where:
Base-Base interactions energy: -123.013
where: short stacking energy: -42.537
Base-Backbone interact. energy: -0.470
local terms energy: -59.137676
where:
bonds (distance) C4'-P energy: -15.150
bonds (distance) P-C4' energy: -7.882
flat angles C4'-P-C4' energy: -13.052
flat angles P-C4'-P energy: -13.612
tors. eta vs tors. theta energy: -9.442
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: 459
Temperature: 1.221429
Total energy: -175.069373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.069373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.397375 (E_RNA)
where:
Base-Base interactions energy: -122.897
where: short stacking energy: -41.142
Base-Backbone interact. energy: -0.476
local terms energy: -55.404908
where:
bonds (distance) C4'-P energy: -6.402
bonds (distance) P-C4' energy: -15.934
flat angles C4'-P-C4' energy: -14.923
flat angles P-C4'-P energy: -8.720
tors. eta vs tors. theta energy: -9.426
Dist. restrs. and SS energy: 3.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -138.153061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.153061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.241411 (E_RNA)
where:
Base-Base interactions energy: -93.454
where: short stacking energy: -31.075
Base-Backbone interact. energy: -0.431
local terms energy: -48.356064
where:
bonds (distance) C4'-P energy: -11.416
bonds (distance) P-C4' energy: -13.712
flat angles C4'-P-C4' energy: -14.656
flat angles P-C4'-P energy: -4.764
tors. eta vs tors. theta energy: -3.808
Dist. restrs. and SS energy: 4.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -119.837917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.837917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.577084 (E_RNA)
where:
Base-Base interactions energy: -67.717
where: short stacking energy: -21.683
Base-Backbone interact. energy: -0.244
local terms energy: -57.758493
where:
bonds (distance) C4'-P energy: -13.437
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -12.517
flat angles P-C4'-P energy: -6.451
tors. eta vs tors. theta energy: -8.505
Dist. restrs. and SS energy: 5.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -230.871982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.871982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.114231 (E_RNA)
where:
Base-Base interactions energy: -147.867
where: short stacking energy: -65.328
Base-Backbone interact. energy: 0.481
local terms energy: -83.727689
where:
bonds (distance) C4'-P energy: -12.305
bonds (distance) P-C4' energy: -20.732
flat angles C4'-P-C4' energy: -19.332
flat angles P-C4'-P energy: -14.224
tors. eta vs tors. theta energy: -17.135
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: 5
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -209.304085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.304085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.834496 (E_RNA)
where:
Base-Base interactions energy: -135.314
where: short stacking energy: -52.667
Base-Backbone interact. energy: -0.930
local terms energy: -74.279275
where:
bonds (distance) C4'-P energy: -15.068
bonds (distance) P-C4' energy: -20.237
flat angles C4'-P-C4' energy: -15.218
flat angles P-C4'-P energy: -9.550
tors. eta vs tors. theta energy: -14.205
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -191.617118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.617118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.287885 (E_RNA)
where:
Base-Base interactions energy: -126.114
where: short stacking energy: -48.385
Base-Backbone interact. energy: -0.166
local terms energy: -66.007551
where:
bonds (distance) C4'-P energy: -17.245
bonds (distance) P-C4' energy: -18.994
flat angles C4'-P-C4' energy: -14.801
flat angles P-C4'-P energy: -7.707
tors. eta vs tors. theta energy: -7.260
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -207.596247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.596247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.101491 (E_RNA)
where:
Base-Base interactions energy: -135.070
where: short stacking energy: -56.546
Base-Backbone interact. energy: -0.637
local terms energy: -72.394234
where:
bonds (distance) C4'-P energy: -13.918
bonds (distance) P-C4' energy: -17.538
flat angles C4'-P-C4' energy: -14.274
flat angles P-C4'-P energy: -9.946
tors. eta vs tors. theta energy: -16.718
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: 5, replica: 7
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -179.356405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.356405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.685517 (E_RNA)
where:
Base-Base interactions energy: -124.177
where: short stacking energy: -43.552
Base-Backbone interact. energy: -0.689
local terms energy: -57.820467
where:
bonds (distance) C4'-P energy: -9.942
bonds (distance) P-C4' energy: -14.218
flat angles C4'-P-C4' energy: -13.778
flat angles P-C4'-P energy: -13.614
tors. eta vs tors. theta energy: -6.270
Dist. restrs. and SS energy: 3.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -173.876882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.876882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.720660 (E_RNA)
where:
Base-Base interactions energy: -121.558
where: short stacking energy: -45.025
Base-Backbone interact. energy: -0.656
local terms energy: -53.001942
where:
bonds (distance) C4'-P energy: -12.741
bonds (distance) P-C4' energy: -12.310
flat angles C4'-P-C4' energy: -13.055
flat angles P-C4'-P energy: -7.164
tors. eta vs tors. theta energy: -7.731
Dist. restrs. and SS energy: 0.844 (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: 2
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -153.180367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.180367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.090241 (E_RNA)
where:
Base-Base interactions energy: -110.634
where: short stacking energy: -38.440
Base-Backbone interact. energy: -0.143
local terms energy: -49.429034
where:
bonds (distance) C4'-P energy: -5.822
bonds (distance) P-C4' energy: -12.339
flat angles C4'-P-C4' energy: -10.076
flat angles P-C4'-P energy: -9.452
tors. eta vs tors. theta energy: -11.739
Dist. restrs. and SS energy: 4.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -110.829515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.829515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.861634 (E_RNA)
where:
Base-Base interactions energy: -78.385
where: short stacking energy: -38.142
Base-Backbone interact. energy: -0.666
local terms energy: -45.922416
where:
bonds (distance) C4'-P energy: -7.429
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -17.167
flat angles P-C4'-P energy: 2.449
tors. eta vs tors. theta energy: -4.932
Dist. restrs. and SS energy: 14.032 (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: 1
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -217.923959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.923959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.289794 (E_RNA)
where:
Base-Base interactions energy: -145.927
where: short stacking energy: -52.093
Base-Backbone interact. energy: -0.212
local terms energy: -72.150792
where:
bonds (distance) C4'-P energy: -14.339
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -11.718
flat angles P-C4'-P energy: -13.417
tors. eta vs tors. theta energy: -13.946
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: 5
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -211.559258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.559258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.771555 (E_RNA)
where:
Base-Base interactions energy: -139.103
where: short stacking energy: -51.828
Base-Backbone interact. energy: -0.712
local terms energy: -72.108310
where:
bonds (distance) C4'-P energy: -15.009
bonds (distance) P-C4' energy: -15.246
flat angles C4'-P-C4' energy: -16.687
flat angles P-C4'-P energy: -10.277
tors. eta vs tors. theta energy: -14.889
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -197.343766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.343766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.524421 (E_RNA)
where:
Base-Base interactions energy: -134.552
where: short stacking energy: -50.246
Base-Backbone interact. energy: -0.594
local terms energy: -62.378385
where:
bonds (distance) C4'-P energy: -13.278
bonds (distance) P-C4' energy: -16.442
flat angles C4'-P-C4' energy: -13.801
flat angles P-C4'-P energy: -10.085
tors. eta vs tors. theta energy: -8.773
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -177.697441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.697441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.433482 (E_RNA)
where:
Base-Base interactions energy: -113.650
where: short stacking energy: -41.136
Base-Backbone interact. energy: -0.657
local terms energy: -65.126323
where:
bonds (distance) C4'-P energy: -17.816
bonds (distance) P-C4' energy: -17.836
flat angles C4'-P-C4' energy: -13.452
flat angles P-C4'-P energy: -6.640
tors. eta vs tors. theta energy: -9.382
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -201.308817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.308817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.076280 (E_RNA)
where:
Base-Base interactions energy: -130.647
where: short stacking energy: -54.324
Base-Backbone interact. energy: -0.246
local terms energy: -71.183428
where:
bonds (distance) C4'-P energy: -18.872
bonds (distance) P-C4' energy: -14.261
flat angles C4'-P-C4' energy: -15.616
flat angles P-C4'-P energy: -10.640
tors. eta vs tors. theta energy: -11.794
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -187.154612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.154612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.615815 (E_RNA)
where:
Base-Base interactions energy: -120.465
where: short stacking energy: -41.587
Base-Backbone interact. energy: -0.661
local terms energy: -66.490529
where:
bonds (distance) C4'-P energy: -17.986
bonds (distance) P-C4' energy: -15.078
flat angles C4'-P-C4' energy: -15.432
flat angles P-C4'-P energy: -10.952
tors. eta vs tors. theta energy: -7.043
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -144.887465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.887465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.300277 (E_RNA)
where:
Base-Base interactions energy: -111.750
where: short stacking energy: -45.838
Base-Backbone interact. energy: -0.179
local terms energy: -36.515058
where:
bonds (distance) C4'-P energy: -4.738
bonds (distance) P-C4' energy: -8.984
flat angles C4'-P-C4' energy: -4.904
flat angles P-C4'-P energy: -5.749
tors. eta vs tors. theta energy: -12.141
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -154.108386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.108386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.601620 (E_RNA)
where:
Base-Base interactions energy: -104.814
where: short stacking energy: -33.787
Base-Backbone interact. energy: -0.363
local terms energy: -51.738984
where:
bonds (distance) C4'-P energy: -14.517
bonds (distance) P-C4' energy: -20.148
flat angles C4'-P-C4' energy: -7.605
flat angles P-C4'-P energy: -9.612
tors. eta vs tors. theta energy: 0.143
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -213.017146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.017146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.218232 (E_RNA)
where:
Base-Base interactions energy: -136.319
where: short stacking energy: -50.102
Base-Backbone interact. energy: -1.060
local terms energy: -75.839054
where:
bonds (distance) C4'-P energy: -16.509
bonds (distance) P-C4' energy: -17.173
flat angles C4'-P-C4' energy: -15.553
flat angles P-C4'-P energy: -11.526
tors. eta vs tors. theta energy: -15.079
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: 1
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -221.745456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.745456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.778493 (E_RNA)
where:
Base-Base interactions energy: -153.644
where: short stacking energy: -68.531
Base-Backbone interact. energy: -0.735
local terms energy: -67.399742
where:
bonds (distance) C4'-P energy: -10.038
bonds (distance) P-C4' energy: -15.318
flat angles C4'-P-C4' energy: -18.807
flat angles P-C4'-P energy: -6.713
tors. eta vs tors. theta energy: -16.524
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: 462
Temperature: 1.028571
Total energy: -202.704877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.704877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.528063 (E_RNA)
where:
Base-Base interactions energy: -132.920
where: short stacking energy: -54.197
Base-Backbone interact. energy: -0.384
local terms energy: -70.224461
where:
bonds (distance) C4'-P energy: -11.432
bonds (distance) P-C4' energy: -16.923
flat angles C4'-P-C4' energy: -19.145
flat angles P-C4'-P energy: -13.624
tors. eta vs tors. theta energy: -9.100
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -157.280262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.280262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.983814 (E_RNA)
where:
Base-Base interactions energy: -104.154
where: short stacking energy: -35.433
Base-Backbone interact. energy: -0.343
local terms energy: -55.486425
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -16.624
flat angles C4'-P-C4' energy: -9.019
flat angles P-C4'-P energy: -7.583
tors. eta vs tors. theta energy: -7.946
Dist. restrs. and SS energy: 2.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -191.870665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.870665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.234850 (E_RNA)
where:
Base-Base interactions energy: -131.262
where: short stacking energy: -53.312
Base-Backbone interact. energy: -0.754
local terms energy: -60.219106
where:
bonds (distance) C4'-P energy: -9.140
bonds (distance) P-C4' energy: -11.851
flat angles C4'-P-C4' energy: -15.753
flat angles P-C4'-P energy: -10.244
tors. eta vs tors. theta energy: -13.232
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: 6, replica: 4
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -190.462481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.462481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.811215 (E_RNA)
where:
Base-Base interactions energy: -122.410
where: short stacking energy: -45.289
Base-Backbone interact. energy: -0.269
local terms energy: -70.132091
where:
bonds (distance) C4'-P energy: -15.574
bonds (distance) P-C4' energy: -16.281
flat angles C4'-P-C4' energy: -14.291
flat angles P-C4'-P energy: -14.950
tors. eta vs tors. theta energy: -9.037
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -140.578875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.578875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.273312 (E_RNA)
where:
Base-Base interactions energy: -98.074
where: short stacking energy: -28.498
Base-Backbone interact. energy: -0.400
local terms energy: -46.188986
where:
bonds (distance) C4'-P energy: -9.928
bonds (distance) P-C4' energy: -13.714
flat angles C4'-P-C4' energy: -9.466
flat angles P-C4'-P energy: -4.440
tors. eta vs tors. theta energy: -8.641
Dist. restrs. and SS energy: 3.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -150.070680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.070680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.714908 (E_RNA)
where:
Base-Base interactions energy: -85.008
where: short stacking energy: -24.892
Base-Backbone interact. energy: 0.299
local terms energy: -69.005774
where:
bonds (distance) C4'-P energy: -17.932
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -15.342
flat angles P-C4'-P energy: -10.788
tors. eta vs tors. theta energy: -6.423
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: 1, replica: 5
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -214.531159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.531159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.717150 (E_RNA)
where:
Base-Base interactions energy: -145.635
where: short stacking energy: -58.579
Base-Backbone interact. energy: 0.045
local terms energy: -69.126562
where:
bonds (distance) C4'-P energy: -14.753
bonds (distance) P-C4' energy: -13.588
flat angles C4'-P-C4' energy: -13.677
flat angles P-C4'-P energy: -14.229
tors. eta vs tors. theta energy: -12.880
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: 1
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -218.596153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.596153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.834392 (E_RNA)
where:
Base-Base interactions energy: -141.179
where: short stacking energy: -57.540
Base-Backbone interact. energy: -0.906
local terms energy: -76.749056
where:
bonds (distance) C4'-P energy: -13.988
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -16.009
flat angles P-C4'-P energy: -11.412
tors. eta vs tors. theta energy: -14.073
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: 3, replica: 6
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -202.944248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.944248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.273432 (E_RNA)
where:
Base-Base interactions energy: -137.227
where: short stacking energy: -55.282
Base-Backbone interact. energy: -0.173
local terms energy: -65.873008
where:
bonds (distance) C4'-P energy: -11.756
bonds (distance) P-C4' energy: -15.031
flat angles C4'-P-C4' energy: -17.762
flat angles P-C4'-P energy: -9.559
tors. eta vs tors. theta energy: -11.764
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: 3
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -197.789266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.789266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.471378 (E_RNA)
where:
Base-Base interactions energy: -133.365
where: short stacking energy: -51.866
Base-Backbone interact. energy: -0.428
local terms energy: -64.679052
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -11.119
flat angles C4'-P-C4' energy: -16.941
flat angles P-C4'-P energy: -8.023
tors. eta vs tors. theta energy: -13.827
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: 5, replica: 7
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -177.589775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.589775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.684613 (E_RNA)
where:
Base-Base interactions energy: -111.456
where: short stacking energy: -38.172
Base-Backbone interact. energy: 1.098
local terms energy: -70.327224
where:
bonds (distance) C4'-P energy: -13.723
bonds (distance) P-C4' energy: -20.237
flat angles C4'-P-C4' energy: -15.501
flat angles P-C4'-P energy: -11.130
tors. eta vs tors. theta energy: -9.737
Dist. restrs. and SS energy: 3.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -147.501560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.501560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.122925 (E_RNA)
where:
Base-Base interactions energy: -98.159
where: short stacking energy: -46.218
Base-Backbone interact. energy: -0.150
local terms energy: -55.887510
where:
bonds (distance) C4'-P energy: -9.880
bonds (distance) P-C4' energy: -15.810
flat angles C4'-P-C4' energy: -12.532
flat angles P-C4'-P energy: -8.902
tors. eta vs tors. theta energy: -8.764
Dist. restrs. and SS energy: 4.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -166.677735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.677735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.264694 (E_RNA)
where:
Base-Base interactions energy: -110.629
where: short stacking energy: -47.067
Base-Backbone interact. energy: 1.154
local terms energy: -60.874247
where:
bonds (distance) C4'-P energy: -9.318
bonds (distance) P-C4' energy: -14.423
flat angles C4'-P-C4' energy: -13.612
flat angles P-C4'-P energy: -13.861
tors. eta vs tors. theta energy: -9.661
Dist. restrs. and SS energy: 3.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -138.330729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.330729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.088771 (E_RNA)
where:
Base-Base interactions energy: -95.143
where: short stacking energy: -40.332
Base-Backbone interact. energy: -0.255
local terms energy: -48.453878
where:
bonds (distance) C4'-P energy: -10.657
bonds (distance) P-C4' energy: -13.384
flat angles C4'-P-C4' energy: -13.167
flat angles P-C4'-P energy: -2.961
tors. eta vs tors. theta energy: -8.285
Dist. restrs. and SS energy: 4.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -231.508652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.508652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.173800 (E_RNA)
where:
Base-Base interactions energy: -152.713
where: short stacking energy: -64.730
Base-Backbone interact. energy: -1.080
local terms energy: -78.380433
where:
bonds (distance) C4'-P energy: -18.169
bonds (distance) P-C4' energy: -17.797
flat angles C4'-P-C4' energy: -16.481
flat angles P-C4'-P energy: -11.342
tors. eta vs tors. theta energy: -14.592
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: 2, replica: 5
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -198.940317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.940317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.096655 (E_RNA)
where:
Base-Base interactions energy: -128.920
where: short stacking energy: -45.520
Base-Backbone interact. energy: -0.538
local terms energy: -70.803802
where:
bonds (distance) C4'-P energy: -14.822
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -16.598
flat angles P-C4'-P energy: -7.898
tors. eta vs tors. theta energy: -11.131
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -197.955656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.955656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.012853 (E_RNA)
where:
Base-Base interactions energy: -126.172
where: short stacking energy: -47.636
Base-Backbone interact. energy: -0.455
local terms energy: -73.386294
where:
bonds (distance) C4'-P energy: -13.792
bonds (distance) P-C4' energy: -16.904
flat angles C4'-P-C4' energy: -13.725
flat angles P-C4'-P energy: -14.402
tors. eta vs tors. theta energy: -14.563
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -212.722289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.722289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.991036 (E_RNA)
where:
Base-Base interactions energy: -136.779
where: short stacking energy: -58.770
Base-Backbone interact. energy: -0.176
local terms energy: -76.036708
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -17.281
flat angles C4'-P-C4' energy: -17.421
flat angles P-C4'-P energy: -13.176
tors. eta vs tors. theta energy: -11.250
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: 2
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -157.627541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.627541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.218357 (E_RNA)
where:
Base-Base interactions energy: -100.576
where: short stacking energy: -30.025
Base-Backbone interact. energy: -0.234
local terms energy: -62.396453
where:
bonds (distance) C4'-P energy: -12.427
bonds (distance) P-C4' energy: -15.598
flat angles C4'-P-C4' energy: -13.842
flat angles P-C4'-P energy: -13.135
tors. eta vs tors. theta energy: -7.395
Dist. restrs. and SS energy: 4.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -156.830835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.830835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.785157 (E_RNA)
where:
Base-Base interactions energy: -103.472
where: short stacking energy: -48.037
Base-Backbone interact. energy: -0.644
local terms energy: -60.394048
where:
bonds (distance) C4'-P energy: -13.917
bonds (distance) P-C4' energy: -18.638
flat angles C4'-P-C4' energy: -11.810
flat angles P-C4'-P energy: -9.851
tors. eta vs tors. theta energy: -6.177
Dist. restrs. and SS energy: 6.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -189.845820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.845820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.212544 (E_RNA)
where:
Base-Base interactions energy: -126.010
where: short stacking energy: -54.816
Base-Backbone interact. energy: -0.480
local terms energy: -64.240146
where:
bonds (distance) C4'-P energy: -15.300
bonds (distance) P-C4' energy: -13.654
flat angles C4'-P-C4' energy: -18.478
flat angles P-C4'-P energy: -3.533
tors. eta vs tors. theta energy: -13.276
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -129.295185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.295185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.691667 (E_RNA)
where:
Base-Base interactions energy: -83.454
where: short stacking energy: -44.040
Base-Backbone interact. energy: 1.666
local terms energy: -52.981671
where:
bonds (distance) C4'-P energy: -13.636
bonds (distance) P-C4' energy: -13.423
flat angles C4'-P-C4' energy: -12.223
flat angles P-C4'-P energy: -3.780
tors. eta vs tors. theta energy: -9.920
Dist. restrs. and SS energy: 5.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -234.496285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.496285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.880622 (E_RNA)
where:
Base-Base interactions energy: -154.532
where: short stacking energy: -65.637
Base-Backbone interact. energy: -0.957
local terms energy: -79.391325
where:
bonds (distance) C4'-P energy: -15.249
bonds (distance) P-C4' energy: -18.177
flat angles C4'-P-C4' energy: -16.437
flat angles P-C4'-P energy: -14.517
tors. eta vs tors. theta energy: -15.012
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: 3
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -211.591098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.591098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.220988 (E_RNA)
where:
Base-Base interactions energy: -139.516
where: short stacking energy: -58.449
Base-Backbone interact. energy: -0.545
local terms energy: -72.160024
where:
bonds (distance) C4'-P energy: -13.892
bonds (distance) P-C4' energy: -15.253
flat angles C4'-P-C4' energy: -14.917
flat angles P-C4'-P energy: -11.721
tors. eta vs tors. theta energy: -16.377
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -206.605872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.605872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.214521 (E_RNA)
where:
Base-Base interactions energy: -144.804
where: short stacking energy: -53.854
Base-Backbone interact. energy: -1.307
local terms energy: -61.103561
where:
bonds (distance) C4'-P energy: -8.771
bonds (distance) P-C4' energy: -10.256
flat angles C4'-P-C4' energy: -15.240
flat angles P-C4'-P energy: -12.981
tors. eta vs tors. theta energy: -13.856
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -185.899009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.899009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.199597 (E_RNA)
where:
Base-Base interactions energy: -111.376
where: short stacking energy: -45.983
Base-Backbone interact. energy: -1.305
local terms energy: -77.756340
where:
bonds (distance) C4'-P energy: -18.296
bonds (distance) P-C4' energy: -19.281
flat angles C4'-P-C4' energy: -14.860
flat angles P-C4'-P energy: -10.684
tors. eta vs tors. theta energy: -14.634
Dist. restrs. and SS energy: 4.301 (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: 6
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -211.883028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.883028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.921912 (E_RNA)
where:
Base-Base interactions energy: -137.430
where: short stacking energy: -54.191
Base-Backbone interact. energy: -0.471
local terms energy: -74.020778
where:
bonds (distance) C4'-P energy: -18.607
bonds (distance) P-C4' energy: -15.761
flat angles C4'-P-C4' energy: -14.261
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -14.745
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -176.852697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.852697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.211056 (E_RNA)
where:
Base-Base interactions energy: -124.365
where: short stacking energy: -42.174
Base-Backbone interact. energy: 0.106
local terms energy: -52.952727
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -15.529
flat angles C4'-P-C4' energy: -9.410
flat angles P-C4'-P energy: -4.380
tors. eta vs tors. theta energy: -7.080
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: 7, replica: 7
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -167.565209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.565209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.572430 (E_RNA)
where:
Base-Base interactions energy: -104.773
where: short stacking energy: -37.458
Base-Backbone interact. energy: -0.546
local terms energy: -65.253529
where:
bonds (distance) C4'-P energy: -13.570
bonds (distance) P-C4' energy: -15.860
flat angles C4'-P-C4' energy: -10.917
flat angles P-C4'-P energy: -13.386
tors. eta vs tors. theta energy: -11.520
Dist. restrs. and SS energy: 3.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -115.689955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.689955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.498475 (E_RNA)
where:
Base-Base interactions energy: -72.736
where: short stacking energy: -28.341
Base-Backbone interact. energy: 1.634
local terms energy: -51.558711
where:
bonds (distance) C4'-P energy: -7.819
bonds (distance) P-C4' energy: -13.118
flat angles C4'-P-C4' energy: -13.228
flat angles P-C4'-P energy: -15.473
tors. eta vs tors. theta energy: -1.920
Dist. restrs. and SS energy: 6.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -236.485042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.485042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.535215 (E_RNA)
where:
Base-Base interactions energy: -156.555
where: short stacking energy: -69.013
Base-Backbone interact. energy: -1.042
local terms energy: -78.937918
where:
bonds (distance) C4'-P energy: -16.504
bonds (distance) P-C4' energy: -15.282
flat angles C4'-P-C4' energy: -17.136
flat angles P-C4'-P energy: -14.366
tors. eta vs tors. theta energy: -15.650
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: 2, replica: 3
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -210.929826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.929826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.931019 (E_RNA)
where:
Base-Base interactions energy: -136.207
where: short stacking energy: -55.641
Base-Backbone interact. energy: -0.208
local terms energy: -74.516712
where:
bonds (distance) C4'-P energy: -17.700
bonds (distance) P-C4' energy: -17.108
flat angles C4'-P-C4' energy: -15.446
flat angles P-C4'-P energy: -11.687
tors. eta vs tors. theta energy: -12.575
Dist. restrs. and SS energy: 0.001 (S_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: 466
Temperature: 1.028571
Total energy: -212.393818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.393818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.756017 (E_RNA)
where:
Base-Base interactions energy: -132.379
where: short stacking energy: -48.010
Base-Backbone interact. energy: -0.925
local terms energy: -79.452029
where:
bonds (distance) C4'-P energy: -18.277
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -14.917
flat angles P-C4'-P energy: -14.158
tors. eta vs tors. theta energy: -10.850
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: 4, replica: 2
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -200.371892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.371892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.222383 (E_RNA)
where:
Base-Base interactions energy: -131.621
where: short stacking energy: -59.711
Base-Backbone interact. energy: -0.491
local terms energy: -73.179275
where:
bonds (distance) C4'-P energy: -10.191
bonds (distance) P-C4' energy: -16.574
flat angles C4'-P-C4' energy: -14.103
flat angles P-C4'-P energy: -13.459
tors. eta vs tors. theta energy: -18.852
Dist. restrs. and SS energy: 4.850 (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: 6
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -199.983368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.983368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.106502 (E_RNA)
where:
Base-Base interactions energy: -134.208
where: short stacking energy: -57.783
Base-Backbone interact. energy: -0.402
local terms energy: -66.496992
where:
bonds (distance) C4'-P energy: -9.873
bonds (distance) P-C4' energy: -14.883
flat angles C4'-P-C4' energy: -14.460
flat angles P-C4'-P energy: -10.904
tors. eta vs tors. theta energy: -16.377
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -189.868125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.868125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.107947 (E_RNA)
where:
Base-Base interactions energy: -120.189
where: short stacking energy: -38.137
Base-Backbone interact. energy: -0.513
local terms energy: -69.405984
where:
bonds (distance) C4'-P energy: -11.382
bonds (distance) P-C4' energy: -18.664
flat angles C4'-P-C4' energy: -16.082
flat angles P-C4'-P energy: -11.051
tors. eta vs tors. theta energy: -12.227
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -123.872489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.872489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.530502 (E_RNA)
where:
Base-Base interactions energy: -79.468
where: short stacking energy: -25.862
Base-Backbone interact. energy: -0.424
local terms energy: -51.637996
where:
bonds (distance) C4'-P energy: -11.326
bonds (distance) P-C4' energy: -12.102
flat angles C4'-P-C4' energy: -15.661
flat angles P-C4'-P energy: -7.267
tors. eta vs tors. theta energy: -5.283
Dist. restrs. and SS energy: 7.658 (S_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: 466
Temperature: 1.350000
Total energy: -144.577277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.577277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.157220 (E_RNA)
where:
Base-Base interactions energy: -96.998
where: short stacking energy: -41.316
Base-Backbone interact. energy: -0.561
local terms energy: -52.727216
where:
bonds (distance) C4'-P energy: -15.970
bonds (distance) P-C4' energy: -9.365
flat angles C4'-P-C4' energy: -11.752
flat angles P-C4'-P energy: -4.811
tors. eta vs tors. theta energy: -10.830
Dist. restrs. and SS energy: 5.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -236.662047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.662047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.706935 (E_RNA)
where:
Base-Base interactions energy: -149.823
where: short stacking energy: -64.196
Base-Backbone interact. energy: -1.041
local terms energy: -86.063828
where:
bonds (distance) C4'-P energy: -18.017
bonds (distance) P-C4' energy: -20.596
flat angles C4'-P-C4' energy: -17.916
flat angles P-C4'-P energy: -12.310
tors. eta vs tors. theta energy: -17.225
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -219.780350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.780350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.898462 (E_RNA)
where:
Base-Base interactions energy: -140.912
where: short stacking energy: -53.285
Base-Backbone interact. energy: -1.427
local terms energy: -77.559820
where:
bonds (distance) C4'-P energy: -18.270
bonds (distance) P-C4' energy: -16.965
flat angles C4'-P-C4' energy: -18.019
flat angles P-C4'-P energy: -10.620
tors. eta vs tors. theta energy: -13.685
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -205.920284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.920284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.462257 (E_RNA)
where:
Base-Base interactions energy: -139.650
where: short stacking energy: -50.543
Base-Backbone interact. energy: -0.575
local terms energy: -66.237088
where:
bonds (distance) C4'-P energy: -16.168
bonds (distance) P-C4' energy: -17.892
flat angles C4'-P-C4' energy: -14.985
flat angles P-C4'-P energy: -5.172
tors. eta vs tors. theta energy: -12.020
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: 4, replica: 6
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -214.289068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.289068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.623507 (E_RNA)
where:
Base-Base interactions energy: -144.708
where: short stacking energy: -65.440
Base-Backbone interact. energy: -0.446
local terms energy: -69.469630
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -17.912
flat angles C4'-P-C4' energy: -6.840
flat angles P-C4'-P energy: -12.347
tors. eta vs tors. theta energy: -15.983
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: 5, replica: 2
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -184.493070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.493070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.610783 (E_RNA)
where:
Base-Base interactions energy: -118.051
where: short stacking energy: -41.580
Base-Backbone interact. energy: -0.370
local terms energy: -67.189898
where:
bonds (distance) C4'-P energy: -17.643
bonds (distance) P-C4' energy: -15.016
flat angles C4'-P-C4' energy: -16.927
flat angles P-C4'-P energy: -9.305
tors. eta vs tors. theta energy: -8.300
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -187.406475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.406475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.716610 (E_RNA)
where:
Base-Base interactions energy: -118.807
where: short stacking energy: -46.650
Base-Backbone interact. energy: -0.280
local terms energy: -68.630288
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -13.918
flat angles C4'-P-C4' energy: -10.003
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -11.897
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: 7, replica: 8
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -123.129030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.129030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.981793 (E_RNA)
where:
Base-Base interactions energy: -79.361
where: short stacking energy: -32.339
Base-Backbone interact. energy: -0.353
local terms energy: -49.268174
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -16.008
flat angles C4'-P-C4' energy: -12.710
flat angles P-C4'-P energy: -8.141
tors. eta vs tors. theta energy: -3.960
Dist. restrs. and SS energy: 5.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -119.340688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.340688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.057411 (E_RNA)
where:
Base-Base interactions energy: -76.597
where: short stacking energy: -20.504
Base-Backbone interact. energy: -0.578
local terms energy: -46.881912
where:
bonds (distance) C4'-P energy: -16.656
bonds (distance) P-C4' energy: -4.017
flat angles C4'-P-C4' energy: -16.078
flat angles P-C4'-P energy: -5.512
tors. eta vs tors. theta energy: -4.618
Dist. restrs. and SS energy: 4.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -235.898016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.898016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.915696 (E_RNA)
where:
Base-Base interactions energy: -151.030
where: short stacking energy: -62.809
Base-Backbone interact. energy: 0.251
local terms energy: -85.136952
where:
bonds (distance) C4'-P energy: -17.051
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -18.546
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -15.871
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: 5
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -220.310586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.310586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.481759 (E_RNA)
where:
Base-Base interactions energy: -138.443
where: short stacking energy: -54.855
Base-Backbone interact. energy: 0.355
local terms energy: -82.394100
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -15.194
flat angles P-C4'-P energy: -10.680
tors. eta vs tors. theta energy: -16.733
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -198.688606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.688606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.753050 (E_RNA)
where:
Base-Base interactions energy: -124.333
where: short stacking energy: -38.854
Base-Backbone interact. energy: -0.634
local terms energy: -73.786676
where:
bonds (distance) C4'-P energy: -12.075
bonds (distance) P-C4' energy: -19.975
flat angles C4'-P-C4' energy: -18.504
flat angles P-C4'-P energy: -13.067
tors. eta vs tors. theta energy: -10.165
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -194.488584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.488584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.285678 (E_RNA)
where:
Base-Base interactions energy: -133.260
where: short stacking energy: -54.894
Base-Backbone interact. energy: 0.524
local terms energy: -62.549109
where:
bonds (distance) C4'-P energy: -15.217
bonds (distance) P-C4' energy: -15.075
flat angles C4'-P-C4' energy: -10.311
flat angles P-C4'-P energy: -5.637
tors. eta vs tors. theta energy: -16.309
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -173.125409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.125409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.196609 (E_RNA)
where:
Base-Base interactions energy: -118.093
where: short stacking energy: -46.284
Base-Backbone interact. energy: -0.275
local terms energy: -57.078719
where:
bonds (distance) C4'-P energy: -8.808
bonds (distance) P-C4' energy: -17.821
flat angles C4'-P-C4' energy: -11.426
flat angles P-C4'-P energy: -6.008
tors. eta vs tors. theta energy: -13.015
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -182.108041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.108041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.428296 (E_RNA)
where:
Base-Base interactions energy: -120.194
where: short stacking energy: -45.534
Base-Backbone interact. energy: -0.607
local terms energy: -67.848354
where:
bonds (distance) C4'-P energy: -18.681
bonds (distance) P-C4' energy: -14.365
flat angles C4'-P-C4' energy: -12.129
flat angles P-C4'-P energy: -8.746
tors. eta vs tors. theta energy: -13.927
Dist. restrs. and SS energy: 6.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -133.888987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.888987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.063342 (E_RNA)
where:
Base-Base interactions energy: -91.149
where: short stacking energy: -33.214
Base-Backbone interact. energy: -1.026
local terms energy: -48.875663
where:
bonds (distance) C4'-P energy: -11.837
bonds (distance) P-C4' energy: -15.117
flat angles C4'-P-C4' energy: -6.215
flat angles P-C4'-P energy: -10.415
tors. eta vs tors. theta energy: -5.290
Dist. restrs. and SS energy: 5.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -98.936347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.936347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.276284 (E_RNA)
where:
Base-Base interactions energy: -67.755
where: short stacking energy: -21.100
Base-Backbone interact. energy: 0.981
local terms energy: -41.247697
where:
bonds (distance) C4'-P energy: -14.055
bonds (distance) P-C4' energy: -15.075
flat angles C4'-P-C4' energy: -11.702
flat angles P-C4'-P energy: -4.593
tors. eta vs tors. theta energy: 4.177
Dist. restrs. and SS energy: 8.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -228.748659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.748659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.875756 (E_RNA)
where:
Base-Base interactions energy: -147.730
where: short stacking energy: -62.870
Base-Backbone interact. energy: -1.046
local terms energy: -80.099418
where:
bonds (distance) C4'-P energy: -13.254
bonds (distance) P-C4' energy: -18.668
flat angles C4'-P-C4' energy: -18.467
flat angles P-C4'-P energy: -14.960
tors. eta vs tors. theta energy: -14.750
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: 469
Temperature: 0.964286
Total energy: -208.427686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.427686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.308805 (E_RNA)
where:
Base-Base interactions energy: -135.637
where: short stacking energy: -54.330
Base-Backbone interact. energy: -0.793
local terms energy: -72.879125
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -17.334
flat angles C4'-P-C4' energy: -12.732
flat angles P-C4'-P energy: -9.212
tors. eta vs tors. theta energy: -16.476
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: 3, replica: 3
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -193.835212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.835212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.738839 (E_RNA)
where:
Base-Base interactions energy: -126.837
where: short stacking energy: -46.429
Base-Backbone interact. energy: -0.701
local terms energy: -67.265431
where:
bonds (distance) C4'-P energy: -15.650
bonds (distance) P-C4' energy: -19.410
flat angles C4'-P-C4' energy: -16.656
flat angles P-C4'-P energy: -7.893
tors. eta vs tors. theta energy: -7.655
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -198.298686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.298686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.747365 (E_RNA)
where:
Base-Base interactions energy: -127.647
where: short stacking energy: -52.653
Base-Backbone interact. energy: 0.295
local terms energy: -71.698033
where:
bonds (distance) C4'-P energy: -18.618
bonds (distance) P-C4' energy: -15.645
flat angles C4'-P-C4' energy: -17.171
flat angles P-C4'-P energy: -8.303
tors. eta vs tors. theta energy: -11.962
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -208.365234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.365234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.739044 (E_RNA)
where:
Base-Base interactions energy: -143.510
where: short stacking energy: -55.656
Base-Backbone interact. energy: -0.229
local terms energy: -65.000296
where:
bonds (distance) C4'-P energy: -13.516
bonds (distance) P-C4' energy: -10.485
flat angles C4'-P-C4' energy: -13.004
flat angles P-C4'-P energy: -11.595
tors. eta vs tors. theta energy: -16.401
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: 6, replica: 2
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -173.465171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.465171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.376300 (E_RNA)
where:
Base-Base interactions energy: -111.797
where: short stacking energy: -50.797
Base-Backbone interact. energy: 0.137
local terms energy: -68.017218
where:
bonds (distance) C4'-P energy: -15.271
bonds (distance) P-C4' energy: -15.067
flat angles C4'-P-C4' energy: -12.909
flat angles P-C4'-P energy: -11.758
tors. eta vs tors. theta energy: -13.013
Dist. restrs. and SS energy: 5.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -155.260926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.260926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.475439 (E_RNA)
where:
Base-Base interactions energy: -108.818
where: short stacking energy: -40.123
Base-Backbone interact. energy: -1.049
local terms energy: -48.608722
where:
bonds (distance) C4'-P energy: -9.507
bonds (distance) P-C4' energy: -15.505
flat angles C4'-P-C4' energy: -3.086
flat angles P-C4'-P energy: -8.921
tors. eta vs tors. theta energy: -11.591
Dist. restrs. and SS energy: 3.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -116.501485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.501485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.574480 (E_RNA)
where:
Base-Base interactions energy: -80.143
where: short stacking energy: -32.462
Base-Backbone interact. energy: 2.416
local terms energy: -51.560880
where:
bonds (distance) C4'-P energy: -16.255
bonds (distance) P-C4' energy: -15.934
flat angles C4'-P-C4' energy: -9.973
flat angles P-C4'-P energy: -5.748
tors. eta vs tors. theta energy: -3.652
Dist. restrs. and SS energy: 11.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -222.756163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.756163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.915821 (E_RNA)
where:
Base-Base interactions energy: -145.575
where: short stacking energy: -55.747
Base-Backbone interact. energy: -1.184
local terms energy: -76.156957
where:
bonds (distance) C4'-P energy: -14.382
bonds (distance) P-C4' energy: -18.396
flat angles C4'-P-C4' energy: -17.523
flat angles P-C4'-P energy: -11.230
tors. eta vs tors. theta energy: -14.626
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: 470
Temperature: 0.964286
Total energy: -216.396291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.396291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.750202 (E_RNA)
where:
Base-Base interactions energy: -142.039
where: short stacking energy: -64.235
Base-Backbone interact. energy: -0.327
local terms energy: -75.799839
where:
bonds (distance) C4'-P energy: -16.500
bonds (distance) P-C4' energy: -14.017
flat angles C4'-P-C4' energy: -19.430
flat angles P-C4'-P energy: -9.283
tors. eta vs tors. theta energy: -16.569
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -197.801381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.801381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.292579 (E_RNA)
where:
Base-Base interactions energy: -126.533
where: short stacking energy: -51.810
Base-Backbone interact. energy: 0.362
local terms energy: -72.888042
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -16.407
flat angles P-C4'-P energy: -11.489
tors. eta vs tors. theta energy: -11.074
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -185.561212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.561212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.880684 (E_RNA)
where:
Base-Base interactions energy: -123.087
where: short stacking energy: -38.342
Base-Backbone interact. energy: -0.210
local terms energy: -62.583704
where:
bonds (distance) C4'-P energy: -11.560
bonds (distance) P-C4' energy: -18.053
flat angles C4'-P-C4' energy: -13.048
flat angles P-C4'-P energy: -8.913
tors. eta vs tors. theta energy: -11.010
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -193.341752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.341752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.607409 (E_RNA)
where:
Base-Base interactions energy: -125.976
where: short stacking energy: -48.104
Base-Backbone interact. energy: -0.155
local terms energy: -69.476352
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -14.272
flat angles P-C4'-P energy: -9.597
tors. eta vs tors. theta energy: -11.797
Dist. restrs. and SS energy: 2.266 (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: 2
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -184.757197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.757197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.972355 (E_RNA)
where:
Base-Base interactions energy: -121.188
where: short stacking energy: -50.653
Base-Backbone interact. energy: -0.448
local terms energy: -68.859384
where:
bonds (distance) C4'-P energy: -16.255
bonds (distance) P-C4' energy: -14.468
flat angles C4'-P-C4' energy: -11.400
flat angles P-C4'-P energy: -13.139
tors. eta vs tors. theta energy: -13.598
Dist. restrs. and SS energy: 4.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -135.562892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.562892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.517614 (E_RNA)
where:
Base-Base interactions energy: -90.910
where: short stacking energy: -33.597
Base-Backbone interact. energy: -0.989
local terms energy: -48.618304
where:
bonds (distance) C4'-P energy: -17.071
bonds (distance) P-C4' energy: -10.227
flat angles C4'-P-C4' energy: -5.068
flat angles P-C4'-P energy: -11.768
tors. eta vs tors. theta energy: -4.484
Dist. restrs. and SS energy: 4.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -123.480601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.480601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.546912 (E_RNA)
where:
Base-Base interactions energy: -92.146
where: short stacking energy: -29.142
Base-Backbone interact. energy: 2.193
local terms energy: -35.593712
where:
bonds (distance) C4'-P energy: -9.914
bonds (distance) P-C4' energy: -12.764
flat angles C4'-P-C4' energy: -3.526
flat angles P-C4'-P energy: -5.843
tors. eta vs tors. theta energy: -3.547
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -226.681137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.681137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.154194 (E_RNA)
where:
Base-Base interactions energy: -149.361
where: short stacking energy: -62.139
Base-Backbone interact. energy: -0.796
local terms energy: -76.997136
where:
bonds (distance) C4'-P energy: -18.587
bonds (distance) P-C4' energy: -13.294
flat angles C4'-P-C4' energy: -18.536
flat angles P-C4'-P energy: -11.823
tors. eta vs tors. theta energy: -14.757
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: 2, replica: 5
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -214.059310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.059310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.745300 (E_RNA)
where:
Base-Base interactions energy: -136.566
where: short stacking energy: -51.447
Base-Backbone interact. energy: -0.353
local terms energy: -77.826353
where:
bonds (distance) C4'-P energy: -15.308
bonds (distance) P-C4' energy: -18.118
flat angles C4'-P-C4' energy: -16.438
flat angles P-C4'-P energy: -12.396
tors. eta vs tors. theta energy: -15.567
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -207.135196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.135196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.959005 (E_RNA)
where:
Base-Base interactions energy: -132.075
where: short stacking energy: -52.938
Base-Backbone interact. energy: -0.020
local terms energy: -75.863870
where:
bonds (distance) C4'-P energy: -12.832
bonds (distance) P-C4' energy: -17.125
flat angles C4'-P-C4' energy: -16.447
flat angles P-C4'-P energy: -13.650
tors. eta vs tors. theta energy: -15.809
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: 4, replica: 6
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -199.008929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.008929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.309223 (E_RNA)
where:
Base-Base interactions energy: -129.930
where: short stacking energy: -54.948
Base-Backbone interact. energy: -0.194
local terms energy: -69.185385
where:
bonds (distance) C4'-P energy: -15.673
bonds (distance) P-C4' energy: -14.071
flat angles C4'-P-C4' energy: -14.428
flat angles P-C4'-P energy: -12.951
tors. eta vs tors. theta energy: -12.062
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: 5, replica: 3
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -178.125787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.125787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.596735 (E_RNA)
where:
Base-Base interactions energy: -114.294
where: short stacking energy: -43.105
Base-Backbone interact. energy: -2.117
local terms energy: -64.994267
where:
bonds (distance) C4'-P energy: -15.700
bonds (distance) P-C4' energy: -13.766
flat angles C4'-P-C4' energy: -11.765
flat angles P-C4'-P energy: -13.899
tors. eta vs tors. theta energy: -9.864
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -155.867272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.867272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.456875 (E_RNA)
where:
Base-Base interactions energy: -103.706
where: short stacking energy: -34.315
Base-Backbone interact. energy: -1.472
local terms energy: -54.278608
where:
bonds (distance) C4'-P energy: -11.625
bonds (distance) P-C4' energy: -12.148
flat angles C4'-P-C4' energy: -14.407
flat angles P-C4'-P energy: -6.746
tors. eta vs tors. theta energy: -9.353
Dist. restrs. and SS energy: 3.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -156.196099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.196099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.485749 (E_RNA)
where:
Base-Base interactions energy: -103.007
where: short stacking energy: -38.467
Base-Backbone interact. energy: -0.331
local terms energy: -57.906426
where:
bonds (distance) C4'-P energy: -4.536
bonds (distance) P-C4' energy: -14.427
flat angles C4'-P-C4' energy: -14.891
flat angles P-C4'-P energy: -9.572
tors. eta vs tors. theta energy: -14.480
Dist. restrs. and SS energy: 4.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -112.992946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.992946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.737231 (E_RNA)
where:
Base-Base interactions energy: -69.687
where: short stacking energy: -14.901
Base-Backbone interact. energy: -0.301
local terms energy: -51.687496
where:
bonds (distance) C4'-P energy: -13.073
bonds (distance) P-C4' energy: -15.686
flat angles C4'-P-C4' energy: -16.001
flat angles P-C4'-P energy: -8.782
tors. eta vs tors. theta energy: 1.856
Dist. restrs. and SS energy: 6.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -227.386668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.386668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.420042 (E_RNA)
where:
Base-Base interactions energy: -147.034
where: short stacking energy: -55.900
Base-Backbone interact. energy: -0.942
local terms energy: -79.443420
where:
bonds (distance) C4'-P energy: -19.191
bonds (distance) P-C4' energy: -16.552
flat angles C4'-P-C4' energy: -16.893
flat angles P-C4'-P energy: -13.645
tors. eta vs tors. theta energy: -13.162
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: 5
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -215.934262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.934262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.555981 (E_RNA)
where:
Base-Base interactions energy: -138.115
where: short stacking energy: -54.132
Base-Backbone interact. energy: -2.003
local terms energy: -76.437669
where:
bonds (distance) C4'-P energy: -18.246
bonds (distance) P-C4' energy: -17.207
flat angles C4'-P-C4' energy: -13.942
flat angles P-C4'-P energy: -11.050
tors. eta vs tors. theta energy: -15.994
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: 3, replica: 4
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -212.269099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.269099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.402145 (E_RNA)
where:
Base-Base interactions energy: -135.538
where: short stacking energy: -52.288
Base-Backbone interact. energy: -0.750
local terms energy: -76.113568
where:
bonds (distance) C4'-P energy: -16.832
bonds (distance) P-C4' energy: -18.253
flat angles C4'-P-C4' energy: -14.911
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -12.425
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: 6
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -205.587835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.587835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.407895 (E_RNA)
where:
Base-Base interactions energy: -145.786
where: short stacking energy: -60.597
Base-Backbone interact. energy: -0.363
local terms energy: -62.478317
where:
bonds (distance) C4'-P energy: -13.399
bonds (distance) P-C4' energy: -14.208
flat angles C4'-P-C4' energy: -16.552
flat angles P-C4'-P energy: -9.529
tors. eta vs tors. theta energy: -8.790
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -180.846489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.846489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.565821 (E_RNA)
where:
Base-Base interactions energy: -119.001
where: short stacking energy: -45.833
Base-Backbone interact. energy: 1.285
local terms energy: -64.850106
where:
bonds (distance) C4'-P energy: -14.426
bonds (distance) P-C4' energy: -16.641
flat angles C4'-P-C4' energy: -16.093
flat angles P-C4'-P energy: -10.531
tors. eta vs tors. theta energy: -7.159
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: 7
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -127.154157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.154157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.887454 (E_RNA)
where:
Base-Base interactions energy: -89.323
where: short stacking energy: -29.472
Base-Backbone interact. energy: 1.090
local terms energy: -46.654740
where:
bonds (distance) C4'-P energy: -14.860
bonds (distance) P-C4' energy: -13.823
flat angles C4'-P-C4' energy: -6.473
flat angles P-C4'-P energy: -7.216
tors. eta vs tors. theta energy: -4.283
Dist. restrs. and SS energy: 7.733 (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: 8
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -133.711691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.711691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.156165 (E_RNA)
where:
Base-Base interactions energy: -89.549
where: short stacking energy: -33.803
Base-Backbone interact. energy: -0.081
local terms energy: -47.548128
where:
bonds (distance) C4'-P energy: -10.223
bonds (distance) P-C4' energy: -14.796
flat angles C4'-P-C4' energy: -11.552
flat angles P-C4'-P energy: -6.431
tors. eta vs tors. theta energy: -4.545
Dist. restrs. and SS energy: 3.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -119.865773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.865773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.995002 (E_RNA)
where:
Base-Base interactions energy: -72.397
where: short stacking energy: -25.751
Base-Backbone interact. energy: -0.247
local terms energy: -56.993091
where:
bonds (distance) C4'-P energy: -16.538
bonds (distance) P-C4' energy: -15.616
flat angles C4'-P-C4' energy: -7.103
flat angles P-C4'-P energy: -7.596
tors. eta vs tors. theta energy: -10.141
Dist. restrs. and SS energy: 9.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -224.045818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.045818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.053214 (E_RNA)
where:
Base-Base interactions energy: -141.796
where: short stacking energy: -58.991
Base-Backbone interact. energy: -0.672
local terms energy: -81.689001
where:
bonds (distance) C4'-P energy: -19.422
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -18.812
flat angles P-C4'-P energy: -9.788
tors. eta vs tors. theta energy: -14.640
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -210.990723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.990723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.379570 (E_RNA)
where:
Base-Base interactions energy: -141.754
where: short stacking energy: -58.280
Base-Backbone interact. energy: -1.781
local terms energy: -68.445267
where:
bonds (distance) C4'-P energy: -12.579
bonds (distance) P-C4' energy: -15.744
flat angles C4'-P-C4' energy: -14.667
flat angles P-C4'-P energy: -10.872
tors. eta vs tors. theta energy: -14.584
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -208.650117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.650117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.786571 (E_RNA)
where:
Base-Base interactions energy: -133.332
where: short stacking energy: -53.685
Base-Backbone interact. energy: -0.633
local terms energy: -75.494852
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -17.981
flat angles C4'-P-C4' energy: -14.805
flat angles P-C4'-P energy: -14.680
tors. eta vs tors. theta energy: -13.028
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -187.595054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.595054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.856701 (E_RNA)
where:
Base-Base interactions energy: -126.002
where: short stacking energy: -43.214
Base-Backbone interact. energy: 0.579
local terms energy: -64.028864
where:
bonds (distance) C4'-P energy: -17.312
bonds (distance) P-C4' energy: -14.543
flat angles C4'-P-C4' energy: -14.976
flat angles P-C4'-P energy: -11.111
tors. eta vs tors. theta energy: -6.087
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -203.861650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.861650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.107103 (E_RNA)
where:
Base-Base interactions energy: -128.534
where: short stacking energy: -53.815
Base-Backbone interact. energy: -1.060
local terms energy: -76.512840
where:
bonds (distance) C4'-P energy: -15.018
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -19.069
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -13.652
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -169.797471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.797471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.499246 (E_RNA)
where:
Base-Base interactions energy: -117.520
where: short stacking energy: -46.811
Base-Backbone interact. energy: -0.221
local terms energy: -52.759221
where:
bonds (distance) C4'-P energy: -15.382
bonds (distance) P-C4' energy: -12.523
flat angles C4'-P-C4' energy: -12.616
flat angles P-C4'-P energy: -5.206
tors. eta vs tors. theta energy: -7.032
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: 7
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -150.964849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.964849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.973606 (E_RNA)
where:
Base-Base interactions energy: -92.429
where: short stacking energy: -38.735
Base-Backbone interact. energy: -0.641
local terms energy: -62.166646
where:
bonds (distance) C4'-P energy: -15.176
bonds (distance) P-C4' energy: -16.216
flat angles C4'-P-C4' energy: -11.260
flat angles P-C4'-P energy: -5.646
tors. eta vs tors. theta energy: -13.869
Dist. restrs. and SS energy: 4.009 (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: 2
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -112.614194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.614194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.940236 (E_RNA)
where:
Base-Base interactions energy: -78.470
where: short stacking energy: -34.165
Base-Backbone interact. energy: -0.694
local terms energy: -41.257875
where:
bonds (distance) C4'-P energy: -9.420
bonds (distance) P-C4' energy: -13.540
flat angles C4'-P-C4' energy: -7.793
flat angles P-C4'-P energy: -5.321
tors. eta vs tors. theta energy: -5.184
Dist. restrs. and SS energy: 7.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -215.981414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.981414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.024567 (E_RNA)
where:
Base-Base interactions energy: -135.801
where: short stacking energy: -46.651
Base-Backbone interact. energy: -1.205
local terms energy: -79.018741
where:
bonds (distance) C4'-P energy: -20.018
bonds (distance) P-C4' energy: -19.733
flat angles C4'-P-C4' energy: -17.237
flat angles P-C4'-P energy: -10.459
tors. eta vs tors. theta energy: -11.572
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: 1
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -218.705693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.705693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.959222 (E_RNA)
where:
Base-Base interactions energy: -147.795
where: short stacking energy: -62.317
Base-Backbone interact. energy: -0.701
local terms energy: -70.463283
where:
bonds (distance) C4'-P energy: -16.403
bonds (distance) P-C4' energy: -16.126
flat angles C4'-P-C4' energy: -13.453
flat angles P-C4'-P energy: -11.570
tors. eta vs tors. theta energy: -12.911
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -206.784669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.784669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.838025 (E_RNA)
where:
Base-Base interactions energy: -134.179
where: short stacking energy: -50.754
Base-Backbone interact. energy: -0.506
local terms energy: -72.424399
where:
bonds (distance) C4'-P energy: -15.113
bonds (distance) P-C4' energy: -14.571
flat angles C4'-P-C4' energy: -16.781
flat angles P-C4'-P energy: -12.009
tors. eta vs tors. theta energy: -13.950
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -178.496014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.496014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.257989 (E_RNA)
where:
Base-Base interactions energy: -119.761
where: short stacking energy: -52.445
Base-Backbone interact. energy: -0.286
local terms energy: -62.565836
where:
bonds (distance) C4'-P energy: -16.828
bonds (distance) P-C4' energy: -16.382
flat angles C4'-P-C4' energy: -12.996
flat angles P-C4'-P energy: -10.788
tors. eta vs tors. theta energy: -5.572
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -191.331833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.331833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.901971 (E_RNA)
where:
Base-Base interactions energy: -120.163
where: short stacking energy: -51.286
Base-Backbone interact. energy: -0.264
local terms energy: -71.474972
where:
bonds (distance) C4'-P energy: -13.496
bonds (distance) P-C4' energy: -14.986
flat angles C4'-P-C4' energy: -16.152
flat angles P-C4'-P energy: -12.020
tors. eta vs tors. theta energy: -14.821
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -177.909104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.909104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.947472 (E_RNA)
where:
Base-Base interactions energy: -119.647
where: short stacking energy: -47.215
Base-Backbone interact. energy: -0.136
local terms energy: -59.164373
where:
bonds (distance) C4'-P energy: -18.214
bonds (distance) P-C4' energy: -8.224
flat angles C4'-P-C4' energy: -15.649
flat angles P-C4'-P energy: -7.150
tors. eta vs tors. theta energy: -9.927
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -147.721240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.721240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.359355 (E_RNA)
where:
Base-Base interactions energy: -102.345
where: short stacking energy: -29.726
Base-Backbone interact. energy: -2.021
local terms energy: -46.993866
where:
bonds (distance) C4'-P energy: -9.022
bonds (distance) P-C4' energy: -15.440
flat angles C4'-P-C4' energy: -14.391
flat angles P-C4'-P energy: -2.157
tors. eta vs tors. theta energy: -5.984
Dist. restrs. and SS energy: 3.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -108.535522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.535522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.127062 (E_RNA)
where:
Base-Base interactions energy: -69.773
where: short stacking energy: -15.310
Base-Backbone interact. energy: -0.407
local terms energy: -45.946432
where:
bonds (distance) C4'-P energy: -10.779
bonds (distance) P-C4' energy: -13.272
flat angles C4'-P-C4' energy: -18.143
flat angles P-C4'-P energy: -3.588
tors. eta vs tors. theta energy: -0.164
Dist. restrs. and SS energy: 7.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -211.349015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.349015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.868660 (E_RNA)
where:
Base-Base interactions energy: -139.486
where: short stacking energy: -52.564
Base-Backbone interact. energy: -1.235
local terms energy: -71.154683
where:
bonds (distance) C4'-P energy: -15.880
bonds (distance) P-C4' energy: -15.317
flat angles C4'-P-C4' energy: -14.141
flat angles P-C4'-P energy: -12.537
tors. eta vs tors. theta energy: -13.279
Dist. restrs. and SS energy: 0.520 (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: 1
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -225.180022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.180022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.215431 (E_RNA)
where:
Base-Base interactions energy: -145.929
where: short stacking energy: -55.786
Base-Backbone interact. energy: -1.059
local terms energy: -78.226740
where:
bonds (distance) C4'-P energy: -17.850
bonds (distance) P-C4' energy: -19.396
flat angles C4'-P-C4' energy: -17.362
flat angles P-C4'-P energy: -11.409
tors. eta vs tors. theta energy: -12.211
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: 3, replica: 4
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -215.885961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.885961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.058014 (E_RNA)
where:
Base-Base interactions energy: -139.543
where: short stacking energy: -54.004
Base-Backbone interact. energy: -0.504
local terms energy: -76.011101
where:
bonds (distance) C4'-P energy: -15.092
bonds (distance) P-C4' energy: -19.244
flat angles C4'-P-C4' energy: -14.657
flat angles P-C4'-P energy: -12.250
tors. eta vs tors. theta energy: -14.768
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -185.026551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.026551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.349231 (E_RNA)
where:
Base-Base interactions energy: -117.428
where: short stacking energy: -43.835
Base-Backbone interact. energy: -0.875
local terms energy: -67.045702
where:
bonds (distance) C4'-P energy: -13.324
bonds (distance) P-C4' energy: -19.049
flat angles C4'-P-C4' energy: -13.702
flat angles P-C4'-P energy: -13.898
tors. eta vs tors. theta energy: -7.072
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: 5, replica: 6
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -188.439781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.439781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.613685 (E_RNA)
where:
Base-Base interactions energy: -133.476
where: short stacking energy: -43.603
Base-Backbone interact. energy: 0.626
local terms energy: -55.763633
where:
bonds (distance) C4'-P energy: -15.470
bonds (distance) P-C4' energy: -16.145
flat angles C4'-P-C4' energy: -8.081
flat angles P-C4'-P energy: -9.860
tors. eta vs tors. theta energy: -6.208
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: 6, replica: 8
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -178.605977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.605977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.959981 (E_RNA)
where:
Base-Base interactions energy: -119.575
where: short stacking energy: -45.156
Base-Backbone interact. energy: -0.090
local terms energy: -59.295066
where:
bonds (distance) C4'-P energy: -10.253
bonds (distance) P-C4' energy: -13.938
flat angles C4'-P-C4' energy: -17.392
flat angles P-C4'-P energy: -5.822
tors. eta vs tors. theta energy: -11.891
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -141.164185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.164185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.498644 (E_RNA)
where:
Base-Base interactions energy: -91.320
where: short stacking energy: -26.209
Base-Backbone interact. energy: -1.526
local terms energy: -53.652883
where:
bonds (distance) C4'-P energy: -10.125
bonds (distance) P-C4' energy: -18.830
flat angles C4'-P-C4' energy: -12.687
flat angles P-C4'-P energy: -10.302
tors. eta vs tors. theta energy: -1.710
Dist. restrs. and SS energy: 5.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -119.953878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.953878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.886646 (E_RNA)
where:
Base-Base interactions energy: -68.481
where: short stacking energy: -23.594
Base-Backbone interact. energy: -0.586
local terms energy: -63.261466
where:
bonds (distance) C4'-P energy: -15.072
bonds (distance) P-C4' energy: -19.024
flat angles C4'-P-C4' energy: -13.480
flat angles P-C4'-P energy: -7.908
tors. eta vs tors. theta energy: -7.777
Dist. restrs. and SS energy: 11.933 (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: 1
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -222.243308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.243308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.401600 (E_RNA)
where:
Base-Base interactions energy: -146.902
where: short stacking energy: -61.851
Base-Backbone interact. energy: 0.192
local terms energy: -76.513433
where:
bonds (distance) C4'-P energy: -20.759
bonds (distance) P-C4' energy: -12.309
flat angles C4'-P-C4' energy: -16.825
flat angles P-C4'-P energy: -14.393
tors. eta vs tors. theta energy: -12.227
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -207.720101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.720101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.760596 (E_RNA)
where:
Base-Base interactions energy: -133.671
where: short stacking energy: -50.725
Base-Backbone interact. energy: 0.787
local terms energy: -74.876348
where:
bonds (distance) C4'-P energy: -17.150
bonds (distance) P-C4' energy: -17.150
flat angles C4'-P-C4' energy: -19.451
flat angles P-C4'-P energy: -9.267
tors. eta vs tors. theta energy: -11.859
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: 3, replica: 4
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -213.887524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.887524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.073299 (E_RNA)
where:
Base-Base interactions energy: -140.665
where: short stacking energy: -55.046
Base-Backbone interact. energy: -0.466
local terms energy: -72.942894
where:
bonds (distance) C4'-P energy: -10.642
bonds (distance) P-C4' energy: -20.234
flat angles C4'-P-C4' energy: -16.305
flat angles P-C4'-P energy: -9.947
tors. eta vs tors. theta energy: -15.815
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -184.258288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.258288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.886522 (E_RNA)
where:
Base-Base interactions energy: -120.081
where: short stacking energy: -45.530
Base-Backbone interact. energy: -0.749
local terms energy: -65.056382
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -12.438
flat angles C4'-P-C4' energy: -17.315
flat angles P-C4'-P energy: -10.473
tors. eta vs tors. theta energy: -7.614
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: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -200.854963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.854963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.931494 (E_RNA)
where:
Base-Base interactions energy: -129.057
where: short stacking energy: -51.086
Base-Backbone interact. energy: -0.010
local terms energy: -71.863821
where:
bonds (distance) C4'-P energy: -16.972
bonds (distance) P-C4' energy: -17.126
flat angles C4'-P-C4' energy: -14.990
flat angles P-C4'-P energy: -13.177
tors. eta vs tors. theta energy: -9.599
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: 6
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -185.961097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.961097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.116293 (E_RNA)
where:
Base-Base interactions energy: -125.347
where: short stacking energy: -43.903
Base-Backbone interact. energy: -0.612
local terms energy: -60.157793
where:
bonds (distance) C4'-P energy: -12.227
bonds (distance) P-C4' energy: -9.132
flat angles C4'-P-C4' energy: -16.451
flat angles P-C4'-P energy: -12.554
tors. eta vs tors. theta energy: -9.794
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -169.809357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.809357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.506201 (E_RNA)
where:
Base-Base interactions energy: -108.145
where: short stacking energy: -49.569
Base-Backbone interact. energy: -0.872
local terms energy: -67.489618
where:
bonds (distance) C4'-P energy: -15.439
bonds (distance) P-C4' energy: -14.108
flat angles C4'-P-C4' energy: -11.293
flat angles P-C4'-P energy: -10.955
tors. eta vs tors. theta energy: -15.693
Dist. restrs. and SS energy: 6.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -142.334833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.334833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.229913 (E_RNA)
where:
Base-Base interactions energy: -97.340
where: short stacking energy: -38.757
Base-Backbone interact. energy: 1.193
local terms energy: -50.653900
where:
bonds (distance) C4'-P energy: -8.177
bonds (distance) P-C4' energy: -15.523
flat angles C4'-P-C4' energy: -13.495
flat angles P-C4'-P energy: -7.515
tors. eta vs tors. theta energy: -5.943
Dist. restrs. and SS energy: 3.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -226.376616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.376616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.788481 (E_RNA)
where:
Base-Base interactions energy: -149.817
where: short stacking energy: -68.709
Base-Backbone interact. energy: -0.383
local terms energy: -76.588920
where:
bonds (distance) C4'-P energy: -15.535
bonds (distance) P-C4' energy: -14.879
flat angles C4'-P-C4' energy: -15.886
flat angles P-C4'-P energy: -12.786
tors. eta vs tors. theta energy: -17.503
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -219.859093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.859093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.942422 (E_RNA)
where:
Base-Base interactions energy: -140.022
where: short stacking energy: -56.181
Base-Backbone interact. energy: -0.374
local terms energy: -79.749726
where:
bonds (distance) C4'-P energy: -15.333
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -16.135
flat angles P-C4'-P energy: -17.052
tors. eta vs tors. theta energy: -12.133
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -202.133813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.133813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.226098 (E_RNA)
where:
Base-Base interactions energy: -135.485
where: short stacking energy: -54.642
Base-Backbone interact. energy: -1.022
local terms energy: -65.718541
where:
bonds (distance) C4'-P energy: -13.361
bonds (distance) P-C4' energy: -19.401
flat angles C4'-P-C4' energy: -15.085
flat angles P-C4'-P energy: -6.320
tors. eta vs tors. theta energy: -11.552
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -204.848165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.848165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.887937 (E_RNA)
where:
Base-Base interactions energy: -136.299
where: short stacking energy: -50.065
Base-Backbone interact. energy: 0.019
local terms energy: -68.607811
where:
bonds (distance) C4'-P energy: -16.720
bonds (distance) P-C4' energy: -16.781
flat angles C4'-P-C4' energy: -14.128
flat angles P-C4'-P energy: -9.165
tors. eta vs tors. theta energy: -11.814
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -192.216276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.216276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.478909 (E_RNA)
where:
Base-Base interactions energy: -129.605
where: short stacking energy: -45.588
Base-Backbone interact. energy: 1.137
local terms energy: -64.010249
where:
bonds (distance) C4'-P energy: -16.116
bonds (distance) P-C4' energy: -15.265
flat angles C4'-P-C4' energy: -11.667
flat angles P-C4'-P energy: -13.522
tors. eta vs tors. theta energy: -7.440
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -192.109701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.109701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.276383 (E_RNA)
where:
Base-Base interactions energy: -132.337
where: short stacking energy: -49.245
Base-Backbone interact. energy: 1.265
local terms energy: -62.204834
where:
bonds (distance) C4'-P energy: -12.162
bonds (distance) P-C4' energy: -12.496
flat angles C4'-P-C4' energy: -18.113
flat angles P-C4'-P energy: -10.061
tors. eta vs tors. theta energy: -9.373
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -120.262078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.262078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.519827 (E_RNA)
where:
Base-Base interactions energy: -84.206
where: short stacking energy: -20.217
Base-Backbone interact. energy: -0.369
local terms energy: -43.945273
where:
bonds (distance) C4'-P energy: -12.435
bonds (distance) P-C4' energy: -14.704
flat angles C4'-P-C4' energy: -8.124
flat angles P-C4'-P energy: -7.664
tors. eta vs tors. theta energy: -1.019
Dist. restrs. and SS energy: 8.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -139.857816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.857816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.326958 (E_RNA)
where:
Base-Base interactions energy: -95.302
where: short stacking energy: -27.822
Base-Backbone interact. energy: -0.157
local terms energy: -46.829240
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -14.303
flat angles C4'-P-C4' energy: -10.266
flat angles P-C4'-P energy: -4.864
tors. eta vs tors. theta energy: -3.699
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -212.853926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.853926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.224973 (E_RNA)
where:
Base-Base interactions energy: -138.332
where: short stacking energy: -56.747
Base-Backbone interact. energy: -0.227
local terms energy: -74.666157
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -14.976
flat angles C4'-P-C4' energy: -16.845
flat angles P-C4'-P energy: -10.180
tors. eta vs tors. theta energy: -14.121
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: 2, replica: 1
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -223.188246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.188246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.422415 (E_RNA)
where:
Base-Base interactions energy: -144.369
where: short stacking energy: -59.277
Base-Backbone interact. energy: 0.565
local terms energy: -79.618640
where:
bonds (distance) C4'-P energy: -16.869
bonds (distance) P-C4' energy: -18.964
flat angles C4'-P-C4' energy: -18.563
flat angles P-C4'-P energy: -9.036
tors. eta vs tors. theta energy: -16.187
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: 8
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -209.414949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.414949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.633202 (E_RNA)
where:
Base-Base interactions energy: -143.831
where: short stacking energy: -55.677
Base-Backbone interact. energy: -0.051
local terms energy: -65.910484
where:
bonds (distance) C4'-P energy: -11.292
bonds (distance) P-C4' energy: -16.902
flat angles C4'-P-C4' energy: -14.073
flat angles P-C4'-P energy: -11.590
tors. eta vs tors. theta energy: -12.054
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -196.076871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.076871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.314633 (E_RNA)
where:
Base-Base interactions energy: -128.880
where: short stacking energy: -51.133
Base-Backbone interact. energy: -0.784
local terms energy: -67.272036
where:
bonds (distance) C4'-P energy: -11.135
bonds (distance) P-C4' energy: -17.332
flat angles C4'-P-C4' energy: -17.972
flat angles P-C4'-P energy: -7.113
tors. eta vs tors. theta energy: -13.720
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -182.753773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.753773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.338582 (E_RNA)
where:
Base-Base interactions energy: -124.147
where: short stacking energy: -46.179
Base-Backbone interact. energy: 1.713
local terms energy: -60.904881
where:
bonds (distance) C4'-P energy: -15.567
bonds (distance) P-C4' energy: -16.660
flat angles C4'-P-C4' energy: -9.155
flat angles P-C4'-P energy: -9.938
tors. eta vs tors. theta energy: -9.585
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -185.467272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.467272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.145457 (E_RNA)
where:
Base-Base interactions energy: -123.054
where: short stacking energy: -44.762
Base-Backbone interact. energy: -0.417
local terms energy: -62.674993
where:
bonds (distance) C4'-P energy: -10.969
bonds (distance) P-C4' energy: -18.209
flat angles C4'-P-C4' energy: -12.742
flat angles P-C4'-P energy: -10.470
tors. eta vs tors. theta energy: -10.285
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: 7, replica: 2
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -129.664425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.664425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.091399 (E_RNA)
where:
Base-Base interactions energy: -85.157
where: short stacking energy: -27.541
Base-Backbone interact. energy: -0.167
local terms energy: -48.021609
where:
bonds (distance) C4'-P energy: -10.869
bonds (distance) P-C4' energy: -9.241
flat angles C4'-P-C4' energy: -14.005
flat angles P-C4'-P energy: -10.327
tors. eta vs tors. theta energy: -3.581
Dist. restrs. and SS energy: 2.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -85.044890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.044890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.855539 (E_RNA)
where:
Base-Base interactions energy: -57.611
where: short stacking energy: -18.679
Base-Backbone interact. energy: -0.833
local terms energy: -34.645300
where:
bonds (distance) C4'-P energy: -4.332
bonds (distance) P-C4' energy: -16.289
flat angles C4'-P-C4' energy: -8.938
flat angles P-C4'-P energy: -5.912
tors. eta vs tors. theta energy: 0.826
Dist. restrs. and SS energy: 7.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -222.474078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.474078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.023707 (E_RNA)
where:
Base-Base interactions energy: -139.074
where: short stacking energy: -57.412
Base-Backbone interact. energy: -0.403
local terms energy: -83.616524
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -16.797
flat angles C4'-P-C4' energy: -19.094
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -15.638
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -219.781055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.781055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.196671 (E_RNA)
where:
Base-Base interactions energy: -148.626
where: short stacking energy: -60.156
Base-Backbone interact. energy: -0.071
local terms energy: -71.500055
where:
bonds (distance) C4'-P energy: -12.893
bonds (distance) P-C4' energy: -16.020
flat angles C4'-P-C4' energy: -16.409
flat angles P-C4'-P energy: -13.473
tors. eta vs tors. theta energy: -12.705
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: 1
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -214.046955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.046955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.185675 (E_RNA)
where:
Base-Base interactions energy: -136.603
where: short stacking energy: -53.770
Base-Backbone interact. energy: -0.872
local terms energy: -76.709963
where:
bonds (distance) C4'-P energy: -17.577
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -15.151
flat angles P-C4'-P energy: -13.903
tors. eta vs tors. theta energy: -12.767
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -187.380238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.380238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.363944 (E_RNA)
where:
Base-Base interactions energy: -121.560
where: short stacking energy: -45.059
Base-Backbone interact. energy: 0.293
local terms energy: -67.096673
where:
bonds (distance) C4'-P energy: -16.165
bonds (distance) P-C4' energy: -17.816
flat angles C4'-P-C4' energy: -13.845
flat angles P-C4'-P energy: -9.034
tors. eta vs tors. theta energy: -10.237
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -185.040099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.040099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.242144 (E_RNA)
where:
Base-Base interactions energy: -131.127
where: short stacking energy: -51.325
Base-Backbone interact. energy: -0.677
local terms energy: -53.444043
where:
bonds (distance) C4'-P energy: -12.070
bonds (distance) P-C4' energy: -13.399
flat angles C4'-P-C4' energy: -9.945
flat angles P-C4'-P energy: -6.519
tors. eta vs tors. theta energy: -11.510
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -190.424840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.424840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.819350 (E_RNA)
where:
Base-Base interactions energy: -129.401
where: short stacking energy: -51.624
Base-Backbone interact. energy: -0.348
local terms energy: -62.631979
where:
bonds (distance) C4'-P energy: -14.649
bonds (distance) P-C4' energy: -14.438
flat angles C4'-P-C4' energy: -17.437
flat angles P-C4'-P energy: -6.440
tors. eta vs tors. theta energy: -9.669
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -139.001410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.001410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.396591 (E_RNA)
where:
Base-Base interactions energy: -94.755
where: short stacking energy: -33.121
Base-Backbone interact. energy: -0.520
local terms energy: -48.005917
where:
bonds (distance) C4'-P energy: -10.688
bonds (distance) P-C4' energy: -10.026
flat angles C4'-P-C4' energy: -13.477
flat angles P-C4'-P energy: -10.943
tors. eta vs tors. theta energy: -2.872
Dist. restrs. and SS energy: 3.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -75.799582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.799582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.228542 (E_RNA)
where:
Base-Base interactions energy: -47.295
where: short stacking energy: -18.605
Base-Backbone interact. energy: -0.417
local terms energy: -37.551187
where:
bonds (distance) C4'-P energy: -8.064
bonds (distance) P-C4' energy: -12.628
flat angles C4'-P-C4' energy: -11.032
flat angles P-C4'-P energy: -6.631
tors. eta vs tors. theta energy: 0.804
Dist. restrs. and SS energy: 9.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -227.726293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.726293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.726293 (E_RNA)
where:
Base-Base interactions energy: -149.420
where: short stacking energy: -61.765
Base-Backbone interact. energy: -0.007
local terms energy: -78.299231
where:
bonds (distance) C4'-P energy: -14.334
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -12.574
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -19.176
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: 480
Temperature: 0.964286
Total energy: -220.857435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.857435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.300772 (E_RNA)
where:
Base-Base interactions energy: -142.183
where: short stacking energy: -65.718
Base-Backbone interact. energy: 0.004
local terms energy: -79.121666
where:
bonds (distance) C4'-P energy: -14.372
bonds (distance) P-C4' energy: -16.732
flat angles C4'-P-C4' energy: -16.973
flat angles P-C4'-P energy: -11.573
tors. eta vs tors. theta energy: -19.471
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: 5
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -200.040384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.040384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.229973 (E_RNA)
where:
Base-Base interactions energy: -137.354
where: short stacking energy: -54.657
Base-Backbone interact. energy: -0.553
local terms energy: -62.322713
where:
bonds (distance) C4'-P energy: -14.465
bonds (distance) P-C4' energy: -17.950
flat angles C4'-P-C4' energy: -10.015
flat angles P-C4'-P energy: -5.527
tors. eta vs tors. theta energy: -14.365
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -205.759051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.759051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.129756 (E_RNA)
where:
Base-Base interactions energy: -131.774
where: short stacking energy: -49.164
Base-Backbone interact. energy: -0.901
local terms energy: -73.454196
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -18.620
flat angles C4'-P-C4' energy: -15.220
flat angles P-C4'-P energy: -14.965
tors. eta vs tors. theta energy: -10.870
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: 5, replica: 3
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -198.961905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.961905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.248742 (E_RNA)
where:
Base-Base interactions energy: -130.431
where: short stacking energy: -50.356
Base-Backbone interact. energy: -0.879
local terms energy: -68.083007
where:
bonds (distance) C4'-P energy: -12.463
bonds (distance) P-C4' energy: -15.635
flat angles C4'-P-C4' energy: -13.169
flat angles P-C4'-P energy: -13.782
tors. eta vs tors. theta energy: -13.035
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -182.452427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.452427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.963089 (E_RNA)
where:
Base-Base interactions energy: -117.918
where: short stacking energy: -43.336
Base-Backbone interact. energy: -0.311
local terms energy: -67.215709
where:
bonds (distance) C4'-P energy: -11.467
bonds (distance) P-C4' energy: -19.690
flat angles C4'-P-C4' energy: -15.103
flat angles P-C4'-P energy: -9.757
tors. eta vs tors. theta energy: -11.198
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -127.755180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.755180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.244973 (E_RNA)
where:
Base-Base interactions energy: -83.168
where: short stacking energy: -28.086
Base-Backbone interact. energy: -0.347
local terms energy: -47.295819
where:
bonds (distance) C4'-P energy: -15.250
bonds (distance) P-C4' energy: -8.509
flat angles C4'-P-C4' energy: -10.396
flat angles P-C4'-P energy: -6.905
tors. eta vs tors. theta energy: -6.236
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -87.259224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.259224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.926375 (E_RNA)
where:
Base-Base interactions energy: -44.928
where: short stacking energy: -24.723
Base-Backbone interact. energy: -0.610
local terms energy: -53.320253
where:
bonds (distance) C4'-P energy: -15.651
bonds (distance) P-C4' energy: -13.930
flat angles C4'-P-C4' energy: -15.284
flat angles P-C4'-P energy: -4.370
tors. eta vs tors. theta energy: -4.084
Dist. restrs. and SS energy: 10.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -228.594618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.594618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.652179 (E_RNA)
where:
Base-Base interactions energy: -147.666
where: short stacking energy: -64.464
Base-Backbone interact. energy: 0.343
local terms energy: -83.243639
where:
bonds (distance) C4'-P energy: -18.319
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -18.776
flat angles P-C4'-P energy: -13.630
tors. eta vs tors. theta energy: -14.232
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -211.233826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.233826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.259193 (E_RNA)
where:
Base-Base interactions energy: -135.642
where: short stacking energy: -53.523
Base-Backbone interact. energy: -0.788
local terms energy: -74.829607
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -14.846
flat angles C4'-P-C4' energy: -15.163
flat angles P-C4'-P energy: -12.549
tors. eta vs tors. theta energy: -14.650
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: 3, replica: 4
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -215.762742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.762742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.788367 (E_RNA)
where:
Base-Base interactions energy: -138.821
where: short stacking energy: -57.866
Base-Backbone interact. energy: -0.475
local terms energy: -76.492869
where:
bonds (distance) C4'-P energy: -17.250
bonds (distance) P-C4' energy: -12.838
flat angles C4'-P-C4' energy: -20.885
flat angles P-C4'-P energy: -11.249
tors. eta vs tors. theta energy: -14.271
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -208.900570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.900570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.088867 (E_RNA)
where:
Base-Base interactions energy: -137.431
where: short stacking energy: -57.064
Base-Backbone interact. energy: -0.923
local terms energy: -70.734850
where:
bonds (distance) C4'-P energy: -14.047
bonds (distance) P-C4' energy: -17.908
flat angles C4'-P-C4' energy: -15.466
flat angles P-C4'-P energy: -10.480
tors. eta vs tors. theta energy: -12.834
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -193.014748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.014748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.658248 (E_RNA)
where:
Base-Base interactions energy: -122.985
where: short stacking energy: -51.763
Base-Backbone interact. energy: -0.122
local terms energy: -72.551188
where:
bonds (distance) C4'-P energy: -12.489
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -13.686
flat angles P-C4'-P energy: -10.739
tors. eta vs tors. theta energy: -16.325
Dist. restrs. and SS energy: 2.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -175.265373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.265373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.657640 (E_RNA)
where:
Base-Base interactions energy: -121.842
where: short stacking energy: -45.354
Base-Backbone interact. energy: -0.318
local terms energy: -58.204052
where:
bonds (distance) C4'-P energy: -16.359
bonds (distance) P-C4' energy: -13.749
flat angles C4'-P-C4' energy: -10.186
flat angles P-C4'-P energy: -9.100
tors. eta vs tors. theta energy: -8.810
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.706 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -121.700518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.700518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.694668 (E_RNA)
where:
Base-Base interactions energy: -89.021
where: short stacking energy: -29.900
Base-Backbone interact. energy: 1.732
local terms energy: -36.896188
where:
bonds (distance) C4'-P energy: -2.716
bonds (distance) P-C4' energy: -9.362
flat angles C4'-P-C4' energy: -15.047
flat angles P-C4'-P energy: -7.143
tors. eta vs tors. theta energy: -2.628
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -101.568221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.568221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.878360 (E_RNA)
where:
Base-Base interactions energy: -68.098
where: short stacking energy: -34.221
Base-Backbone interact. energy: -0.456
local terms energy: -45.672993
where:
bonds (distance) C4'-P energy: -12.513
bonds (distance) P-C4' energy: -7.382
flat angles C4'-P-C4' energy: -9.033
flat angles P-C4'-P energy: -10.284
tors. eta vs tors. theta energy: -6.461
Dist. restrs. and SS energy: 11.310 (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: 8
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -224.242789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.242789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.883513 (E_RNA)
where:
Base-Base interactions energy: -150.250
where: short stacking energy: -66.612
Base-Backbone interact. energy: -0.007
local terms energy: -74.626534
where:
bonds (distance) C4'-P energy: -16.587
bonds (distance) P-C4' energy: -16.350
flat angles C4'-P-C4' energy: -16.616
flat angles P-C4'-P energy: -3.182
tors. eta vs tors. theta energy: -21.892
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -207.632860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.632860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.430102 (E_RNA)
where:
Base-Base interactions energy: -139.755
where: short stacking energy: -59.359
Base-Backbone interact. energy: -0.776
local terms energy: -68.841918
where:
bonds (distance) C4'-P energy: -14.584
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -14.189
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -9.598
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -204.456699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.456699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.132235 (E_RNA)
where:
Base-Base interactions energy: -133.612
where: short stacking energy: -51.287
Base-Backbone interact. energy: -0.046
local terms energy: -71.474186
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -12.580
flat angles C4'-P-C4' energy: -13.740
flat angles P-C4'-P energy: -12.893
tors. eta vs tors. theta energy: -15.592
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -203.830383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.830383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.541263 (E_RNA)
where:
Base-Base interactions energy: -133.023
where: short stacking energy: -57.866
Base-Backbone interact. energy: -0.448
local terms energy: -71.070346
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -14.580
flat angles C4'-P-C4' energy: -17.972
flat angles P-C4'-P energy: -11.636
tors. eta vs tors. theta energy: -11.951
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: 5, replica: 6
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -195.562826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.562826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.162068 (E_RNA)
where:
Base-Base interactions energy: -130.527
where: short stacking energy: -50.845
Base-Backbone interact. energy: -0.220
local terms energy: -69.689827
where:
bonds (distance) C4'-P energy: -19.111
bonds (distance) P-C4' energy: -16.545
flat angles C4'-P-C4' energy: -13.650
flat angles P-C4'-P energy: -8.511
tors. eta vs tors. theta energy: -11.873
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.275 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -189.168187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.168187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.664203 (E_RNA)
where:
Base-Base interactions energy: -125.481
where: short stacking energy: -45.080
Base-Backbone interact. energy: -0.620
local terms energy: -65.652588
where:
bonds (distance) C4'-P energy: -14.368
bonds (distance) P-C4' energy: -14.055
flat angles C4'-P-C4' energy: -20.320
flat angles P-C4'-P energy: -8.776
tors. eta vs tors. theta energy: -8.134
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -82.517216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.517216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.975634 (E_RNA)
where:
Base-Base interactions energy: -54.047
where: short stacking energy: -21.660
Base-Backbone interact. energy: -1.137
local terms energy: -36.278046
where:
bonds (distance) C4'-P energy: -11.003
bonds (distance) P-C4' energy: -8.029
flat angles C4'-P-C4' energy: -8.619
flat angles P-C4'-P energy: -7.558
tors. eta vs tors. theta energy: -1.069
Dist. restrs. and SS energy: 7.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -120.239438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.239438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.147649 (E_RNA)
where:
Base-Base interactions energy: -69.015
where: short stacking energy: -30.381
Base-Backbone interact. energy: -0.797
local terms energy: -56.335934
where:
bonds (distance) C4'-P energy: -8.527
bonds (distance) P-C4' energy: -14.397
flat angles C4'-P-C4' energy: -12.834
flat angles P-C4'-P energy: -12.554
tors. eta vs tors. theta energy: -8.024
Dist. restrs. and SS energy: 5.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -232.211108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.211108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.278674 (E_RNA)
where:
Base-Base interactions energy: -155.849
where: short stacking energy: -68.578
Base-Backbone interact. energy: -0.002
local terms energy: -76.939510
where:
bonds (distance) C4'-P energy: -18.364
bonds (distance) P-C4' energy: -14.062
flat angles C4'-P-C4' energy: -15.968
flat angles P-C4'-P energy: -10.011
tors. eta vs tors. theta energy: -18.535
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -209.101595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.101595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.353302 (E_RNA)
where:
Base-Base interactions energy: -133.617
where: short stacking energy: -52.065
Base-Backbone interact. energy: -0.409
local terms energy: -75.327636
where:
bonds (distance) C4'-P energy: -17.208
bonds (distance) P-C4' energy: -14.355
flat angles C4'-P-C4' energy: -17.413
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -12.676
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: 5
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -202.808212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.808212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.002666 (E_RNA)
where:
Base-Base interactions energy: -135.438
where: short stacking energy: -49.988
Base-Backbone interact. energy: -0.773
local terms energy: -67.729027
where:
bonds (distance) C4'-P energy: -13.200
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -13.685
flat angles P-C4'-P energy: -9.475
tors. eta vs tors. theta energy: -12.638
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -201.129755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.129755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.774557 (E_RNA)
where:
Base-Base interactions energy: -129.017
where: short stacking energy: -47.199
Base-Backbone interact. energy: -0.199
local terms energy: -74.078610
where:
bonds (distance) C4'-P energy: -16.518
bonds (distance) P-C4' energy: -18.556
flat angles C4'-P-C4' energy: -18.194
flat angles P-C4'-P energy: -13.271
tors. eta vs tors. theta energy: -7.540
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -197.235597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.235597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.376564 (E_RNA)
where:
Base-Base interactions energy: -135.722
where: short stacking energy: -50.900
Base-Backbone interact. energy: -0.778
local terms energy: -61.877193
where:
bonds (distance) C4'-P energy: -18.144
bonds (distance) P-C4' energy: -11.247
flat angles C4'-P-C4' energy: -14.523
flat angles P-C4'-P energy: -11.362
tors. eta vs tors. theta energy: -6.600
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -171.242574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.242574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.380229 (E_RNA)
where:
Base-Base interactions energy: -105.651
where: short stacking energy: -35.431
Base-Backbone interact. energy: -0.759
local terms energy: -67.970030
where:
bonds (distance) C4'-P energy: -16.794
bonds (distance) P-C4' energy: -17.895
flat angles C4'-P-C4' energy: -13.880
flat angles P-C4'-P energy: -9.480
tors. eta vs tors. theta energy: -9.921
Dist. restrs. and SS energy: 3.138 (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: 7
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -98.855623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.855623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.774133 (E_RNA)
where:
Base-Base interactions energy: -53.736
where: short stacking energy: -24.098
Base-Backbone interact. energy: -0.095
local terms energy: -52.943129
where:
bonds (distance) C4'-P energy: -13.952
bonds (distance) P-C4' energy: -12.668
flat angles C4'-P-C4' energy: -15.298
flat angles P-C4'-P energy: -10.161
tors. eta vs tors. theta energy: -0.863
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: 2
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -112.048947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.048947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.281734 (E_RNA)
where:
Base-Base interactions energy: -74.562
where: short stacking energy: -24.700
Base-Backbone interact. energy: 1.795
local terms energy: -48.080914
where:
bonds (distance) C4'-P energy: -15.721
bonds (distance) P-C4' energy: -9.030
flat angles C4'-P-C4' energy: -11.026
flat angles P-C4'-P energy: -7.298
tors. eta vs tors. theta energy: -5.006
Dist. restrs. and SS energy: 7.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -226.884971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.884971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.052974 (E_RNA)
where:
Base-Base interactions energy: -149.405
where: short stacking energy: -65.517
Base-Backbone interact. energy: -0.338
local terms energy: -77.641134
where:
bonds (distance) C4'-P energy: -16.269
bonds (distance) P-C4' energy: -16.830
flat angles C4'-P-C4' energy: -15.622
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -16.616
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -231.106667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.106667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.549042 (E_RNA)
where:
Base-Base interactions energy: -154.622
where: short stacking energy: -65.158
Base-Backbone interact. energy: -0.066
local terms energy: -76.861876
where:
bonds (distance) C4'-P energy: -12.170
bonds (distance) P-C4' energy: -12.021
flat angles C4'-P-C4' energy: -17.642
flat angles P-C4'-P energy: -12.999
tors. eta vs tors. theta energy: -22.030
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: 6
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -203.763086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.763086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.527447 (E_RNA)
where:
Base-Base interactions energy: -136.914
where: short stacking energy: -55.742
Base-Backbone interact. energy: -0.906
local terms energy: -69.107930
where:
bonds (distance) C4'-P energy: -12.121
bonds (distance) P-C4' energy: -17.431
flat angles C4'-P-C4' energy: -17.505
flat angles P-C4'-P energy: -10.990
tors. eta vs tors. theta energy: -11.061
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -202.808212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.808212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.002666 (E_RNA)
where:
Base-Base interactions energy: -135.438
where: short stacking energy: -49.988
Base-Backbone interact. energy: -0.773
local terms energy: -67.729027
where:
bonds (distance) C4'-P energy: -13.200
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -13.685
flat angles P-C4'-P energy: -9.475
tors. eta vs tors. theta energy: -12.638
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -201.942459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.942459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.395279 (E_RNA)
where:
Base-Base interactions energy: -128.695
where: short stacking energy: -56.260
Base-Backbone interact. energy: -0.843
local terms energy: -74.162086
where:
bonds (distance) C4'-P energy: -16.252
bonds (distance) P-C4' energy: -14.601
flat angles C4'-P-C4' energy: -18.837
flat angles P-C4'-P energy: -11.023
tors. eta vs tors. theta energy: -13.449
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -165.208277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.208277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.108228 (E_RNA)
where:
Base-Base interactions energy: -110.639
where: short stacking energy: -31.239
Base-Backbone interact. energy: 0.583
local terms energy: -56.052162
where:
bonds (distance) C4'-P energy: -18.839
bonds (distance) P-C4' energy: -11.941
flat angles C4'-P-C4' energy: -11.447
flat angles P-C4'-P energy: -7.751
tors. eta vs tors. theta energy: -6.074
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: 484
Temperature: 1.285714
Total energy: -140.834335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.834335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.538423 (E_RNA)
where:
Base-Base interactions energy: -92.910
where: short stacking energy: -36.654
Base-Backbone interact. energy: -0.344
local terms energy: -54.852682
where:
bonds (distance) C4'-P energy: -15.750
bonds (distance) P-C4' energy: -12.961
flat angles C4'-P-C4' energy: -14.565
flat angles P-C4'-P energy: -3.589
tors. eta vs tors. theta energy: -7.987
Dist. restrs. and SS energy: 4.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -92.388475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.388475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.913163 (E_RNA)
where:
Base-Base interactions energy: -55.745
where: short stacking energy: -11.689
Base-Backbone interact. energy: 0.785
local terms energy: -45.768272
where:
bonds (distance) C4'-P energy: -9.623
bonds (distance) P-C4' energy: -16.914
flat angles C4'-P-C4' energy: -9.388
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: 0.805
Dist. restrs. and SS energy: 6.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -218.924779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.924779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.459600 (E_RNA)
where:
Base-Base interactions energy: -139.468
where: short stacking energy: -64.844
Base-Backbone interact. energy: -0.475
local terms energy: -81.380879
where:
bonds (distance) C4'-P energy: -16.674
bonds (distance) P-C4' energy: -16.984
flat angles C4'-P-C4' energy: -18.660
flat angles P-C4'-P energy: -12.242
tors. eta vs tors. theta energy: -16.821
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -224.178791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.178791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.194350 (E_RNA)
where:
Base-Base interactions energy: -148.063
where: short stacking energy: -60.756
Base-Backbone interact. energy: -0.007
local terms energy: -79.220327
where:
bonds (distance) C4'-P energy: -16.399
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -17.145
flat angles P-C4'-P energy: -9.949
tors. eta vs tors. theta energy: -16.112
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.096 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -199.182254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.182254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.782426 (E_RNA)
where:
Base-Base interactions energy: -137.529
where: short stacking energy: -58.616
Base-Backbone interact. energy: 3.885
local terms energy: -67.390757
where:
bonds (distance) C4'-P energy: -17.758
bonds (distance) P-C4' energy: -14.122
flat angles C4'-P-C4' energy: -13.781
flat angles P-C4'-P energy: -6.618
tors. eta vs tors. theta energy: -15.113
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -202.310568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.310568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.447560 (E_RNA)
where:
Base-Base interactions energy: -135.938
where: short stacking energy: -51.434
Base-Backbone interact. energy: -0.763
local terms energy: -65.746027
where:
bonds (distance) C4'-P energy: -13.093
bonds (distance) P-C4' energy: -12.574
flat angles C4'-P-C4' energy: -16.288
flat angles P-C4'-P energy: -11.643
tors. eta vs tors. theta energy: -12.148
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -186.570644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.570644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.862674 (E_RNA)
where:
Base-Base interactions energy: -120.163
where: short stacking energy: -41.500
Base-Backbone interact. energy: -0.697
local terms energy: -66.792797
where:
bonds (distance) C4'-P energy: -17.755
bonds (distance) P-C4' energy: -13.879
flat angles C4'-P-C4' energy: -16.757
flat angles P-C4'-P energy: -6.800
tors. eta vs tors. theta energy: -11.601
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -181.190538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.190538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.399321 (E_RNA)
where:
Base-Base interactions energy: -119.992
where: short stacking energy: -46.953
Base-Backbone interact. energy: -1.172
local terms energy: -61.312492
where:
bonds (distance) C4'-P energy: -13.573
bonds (distance) P-C4' energy: -16.389
flat angles C4'-P-C4' energy: -14.913
flat angles P-C4'-P energy: -6.882
tors. eta vs tors. theta energy: -9.556
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -144.650105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.650105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.737933 (E_RNA)
where:
Base-Base interactions energy: -85.845
where: short stacking energy: -38.009
Base-Backbone interact. energy: -0.863
local terms energy: -65.346797
where:
bonds (distance) C4'-P energy: -14.472
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -15.079
flat angles P-C4'-P energy: -6.382
tors. eta vs tors. theta energy: -10.848
Dist. restrs. and SS energy: 7.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -95.208565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.208565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.091275 (E_RNA)
where:
Base-Base interactions energy: -52.248
where: short stacking energy: -25.057
Base-Backbone interact. energy: -0.323
local terms energy: -53.765512
where:
bonds (distance) C4'-P energy: -16.616
bonds (distance) P-C4' energy: -14.289
flat angles C4'-P-C4' energy: -12.815
flat angles P-C4'-P energy: -5.992
tors. eta vs tors. theta energy: -4.054
Dist. restrs. and SS energy: 8.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.245 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -235.888663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.888663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.996960 (E_RNA)
where:
Base-Base interactions energy: -148.743
where: short stacking energy: -68.178
Base-Backbone interact. energy: -0.002
local terms energy: -87.369117
where:
bonds (distance) C4'-P energy: -16.098
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -20.355
flat angles P-C4'-P energy: -15.635
tors. eta vs tors. theta energy: -18.453
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -216.101819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.101819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.583541 (E_RNA)
where:
Base-Base interactions energy: -141.107
where: short stacking energy: -60.445
Base-Backbone interact. energy: 0.288
local terms energy: -77.561724
where:
bonds (distance) C4'-P energy: -15.539
bonds (distance) P-C4' energy: -17.072
flat angles C4'-P-C4' energy: -15.978
flat angles P-C4'-P energy: -13.732
tors. eta vs tors. theta energy: -15.240
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -208.391044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.391044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.572264 (E_RNA)
where:
Base-Base interactions energy: -130.676
where: short stacking energy: -44.735
Base-Backbone interact. energy: -0.774
local terms energy: -77.122027
where:
bonds (distance) C4'-P energy: -16.956
bonds (distance) P-C4' energy: -16.153
flat angles C4'-P-C4' energy: -13.521
flat angles P-C4'-P energy: -14.372
tors. eta vs tors. theta energy: -16.120
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -214.446474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.446474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.608032 (E_RNA)
where:
Base-Base interactions energy: -143.374
where: short stacking energy: -60.367
Base-Backbone interact. energy: 0.029
local terms energy: -72.978635
where:
bonds (distance) C4'-P energy: -14.825
bonds (distance) P-C4' energy: -17.797
flat angles C4'-P-C4' energy: -12.796
flat angles P-C4'-P energy: -10.164
tors. eta vs tors. theta energy: -17.396
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -188.970217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.970217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.230426 (E_RNA)
where:
Base-Base interactions energy: -129.527
where: short stacking energy: -44.792
Base-Backbone interact. energy: -1.698
local terms energy: -58.005494
where:
bonds (distance) C4'-P energy: -11.299
bonds (distance) P-C4' energy: -14.049
flat angles C4'-P-C4' energy: -11.979
flat angles P-C4'-P energy: -8.325
tors. eta vs tors. theta energy: -12.353
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: 6, replica: 3
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -158.409733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.409733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.528486 (E_RNA)
where:
Base-Base interactions energy: -111.240
where: short stacking energy: -34.840
Base-Backbone interact. energy: -1.065
local terms energy: -52.785994
where:
bonds (distance) C4'-P energy: -14.413
bonds (distance) P-C4' energy: -12.961
flat angles C4'-P-C4' energy: -10.258
flat angles P-C4'-P energy: -8.762
tors. eta vs tors. theta energy: -6.391
Dist. restrs. and SS energy: 6.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -142.323782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.323782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.709168 (E_RNA)
where:
Base-Base interactions energy: -91.225
where: short stacking energy: -31.332
Base-Backbone interact. energy: 0.246
local terms energy: -56.178137
where:
bonds (distance) C4'-P energy: -16.284
bonds (distance) P-C4' energy: -13.933
flat angles C4'-P-C4' energy: -8.368
flat angles P-C4'-P energy: -9.233
tors. eta vs tors. theta energy: -8.360
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -96.325920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.325920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.243885 (E_RNA)
where:
Base-Base interactions energy: -53.879
where: short stacking energy: -16.299
Base-Backbone interact. energy: -1.207
local terms energy: -56.408030
where:
bonds (distance) C4'-P energy: -13.564
bonds (distance) P-C4' energy: -15.849
flat angles C4'-P-C4' energy: -11.033
flat angles P-C4'-P energy: -12.521
tors. eta vs tors. theta energy: -3.441
Dist. restrs. and SS energy: 12.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -242.811493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.811493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.003976 (E_RNA)
where:
Base-Base interactions energy: -160.385
where: short stacking energy: -75.674
Base-Backbone interact. energy: -0.007
local terms energy: -82.612061
where:
bonds (distance) C4'-P energy: -15.884
bonds (distance) P-C4' energy: -18.645
flat angles C4'-P-C4' energy: -16.379
flat angles P-C4'-P energy: -10.843
tors. eta vs tors. theta energy: -20.861
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: 2, replica: 5
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -208.180193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.180193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.254369 (E_RNA)
where:
Base-Base interactions energy: -134.770
where: short stacking energy: -52.849
Base-Backbone interact. energy: -0.741
local terms energy: -72.743046
where:
bonds (distance) C4'-P energy: -14.156
bonds (distance) P-C4' energy: -19.475
flat angles C4'-P-C4' energy: -16.582
flat angles P-C4'-P energy: -10.711
tors. eta vs tors. theta energy: -11.818
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: 4
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -211.999643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.999643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.127937 (E_RNA)
where:
Base-Base interactions energy: -138.431
where: short stacking energy: -53.366
Base-Backbone interact. energy: -0.407
local terms energy: -74.794833
where:
bonds (distance) C4'-P energy: -18.392
bonds (distance) P-C4' energy: -15.315
flat angles C4'-P-C4' energy: -12.283
flat angles P-C4'-P energy: -12.514
tors. eta vs tors. theta energy: -16.291
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -198.794751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.794751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.064439 (E_RNA)
where:
Base-Base interactions energy: -136.661
where: short stacking energy: -55.669
Base-Backbone interact. energy: -0.143
local terms energy: -64.254810
where:
bonds (distance) C4'-P energy: -14.835
bonds (distance) P-C4' energy: -13.691
flat angles C4'-P-C4' energy: -8.765
flat angles P-C4'-P energy: -11.695
tors. eta vs tors. theta energy: -15.269
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -197.298895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.298895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.391778 (E_RNA)
where:
Base-Base interactions energy: -126.750
where: short stacking energy: -54.198
Base-Backbone interact. energy: -0.785
local terms energy: -70.857032
where:
bonds (distance) C4'-P energy: -15.415
bonds (distance) P-C4' energy: -16.710
flat angles C4'-P-C4' energy: -16.157
flat angles P-C4'-P energy: -11.975
tors. eta vs tors. theta energy: -10.600
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -160.747172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.747172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.411573 (E_RNA)
where:
Base-Base interactions energy: -110.897
where: short stacking energy: -38.519
Base-Backbone interact. energy: -0.539
local terms energy: -51.975499
where:
bonds (distance) C4'-P energy: -9.470
bonds (distance) P-C4' energy: -15.462
flat angles C4'-P-C4' energy: -14.297
flat angles P-C4'-P energy: -3.570
tors. eta vs tors. theta energy: -9.178
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -150.787540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.787540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.631747 (E_RNA)
where:
Base-Base interactions energy: -95.663
where: short stacking energy: -37.326
Base-Backbone interact. energy: 1.550
local terms energy: -63.184884
where:
bonds (distance) C4'-P energy: -16.281
bonds (distance) P-C4' energy: -16.482
flat angles C4'-P-C4' energy: -9.002
flat angles P-C4'-P energy: -11.411
tors. eta vs tors. theta energy: -10.009
Dist. restrs. and SS energy: 5.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -95.602364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.602364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.241076 (E_RNA)
where:
Base-Base interactions energy: -68.325
where: short stacking energy: -27.476
Base-Backbone interact. energy: -0.410
local terms energy: -40.636431
where:
bonds (distance) C4'-P energy: -9.577
bonds (distance) P-C4' energy: -12.871
flat angles C4'-P-C4' energy: -12.141
flat angles P-C4'-P energy: -5.240
tors. eta vs tors. theta energy: -0.807
Dist. restrs. and SS energy: 12.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -235.813623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.813623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.879748 (E_RNA)
where:
Base-Base interactions energy: -154.540
where: short stacking energy: -67.049
Base-Backbone interact. energy: -0.023
local terms energy: -82.851198
where:
bonds (distance) C4'-P energy: -16.376
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -16.328
flat angles P-C4'-P energy: -11.571
tors. eta vs tors. theta energy: -20.426
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -205.493974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.493974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.813962 (E_RNA)
where:
Base-Base interactions energy: -137.629
where: short stacking energy: -51.606
Base-Backbone interact. energy: -0.913
local terms energy: -67.942139
where:
bonds (distance) C4'-P energy: -18.289
bonds (distance) P-C4' energy: -18.296
flat angles C4'-P-C4' energy: -10.377
flat angles P-C4'-P energy: -6.704
tors. eta vs tors. theta energy: -14.276
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -212.635684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.635684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.084265 (E_RNA)
where:
Base-Base interactions energy: -133.900
where: short stacking energy: -51.176
Base-Backbone interact. energy: -0.254
local terms energy: -78.930438
where:
bonds (distance) C4'-P energy: -15.172
bonds (distance) P-C4' energy: -18.054
flat angles C4'-P-C4' energy: -16.921
flat angles P-C4'-P energy: -13.476
tors. eta vs tors. theta energy: -15.308
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: 6
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -204.924584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.924584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.250996 (E_RNA)
where:
Base-Base interactions energy: -131.883
where: short stacking energy: -51.493
Base-Backbone interact. energy: -0.063
local terms energy: -73.369492
where:
bonds (distance) C4'-P energy: -14.029
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -13.877
flat angles P-C4'-P energy: -9.282
tors. eta vs tors. theta energy: -15.330
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -196.698135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.698135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.167440 (E_RNA)
where:
Base-Base interactions energy: -125.377
where: short stacking energy: -41.813
Base-Backbone interact. energy: -0.858
local terms energy: -70.956564
where:
bonds (distance) C4'-P energy: -16.717
bonds (distance) P-C4' energy: -17.104
flat angles C4'-P-C4' energy: -15.022
flat angles P-C4'-P energy: -11.330
tors. eta vs tors. theta energy: -10.785
Dist. restrs. and SS energy: 0.469 (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: 2
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -159.744745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.744745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.816435 (E_RNA)
where:
Base-Base interactions energy: -94.623
where: short stacking energy: -42.414
Base-Backbone interact. energy: -0.367
local terms energy: -67.826272
where:
bonds (distance) C4'-P energy: -16.513
bonds (distance) P-C4' energy: -14.533
flat angles C4'-P-C4' energy: -14.831
flat angles P-C4'-P energy: -12.068
tors. eta vs tors. theta energy: -9.881
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -176.392537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.392537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.007067 (E_RNA)
where:
Base-Base interactions energy: -117.083
where: short stacking energy: -49.452
Base-Backbone interact. energy: 3.383
local terms energy: -64.357089
where:
bonds (distance) C4'-P energy: -12.062
bonds (distance) P-C4' energy: -13.986
flat angles C4'-P-C4' energy: -15.243
flat angles P-C4'-P energy: -8.980
tors. eta vs tors. theta energy: -14.086
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -85.272174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.272174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.077962 (E_RNA)
where:
Base-Base interactions energy: -57.670
where: short stacking energy: -27.304
Base-Backbone interact. energy: -0.383
local terms energy: -40.024900
where:
bonds (distance) C4'-P energy: -11.665
bonds (distance) P-C4' energy: -6.247
flat angles C4'-P-C4' energy: -14.304
flat angles P-C4'-P energy: -10.363
tors. eta vs tors. theta energy: 2.555
Dist. restrs. and SS energy: 12.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -228.793834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.793834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.841664 (E_RNA)
where:
Base-Base interactions energy: -150.894
where: short stacking energy: -61.794
Base-Backbone interact. energy: -0.132
local terms energy: -77.899946
where:
bonds (distance) C4'-P energy: -12.582
bonds (distance) P-C4' energy: -20.168
flat angles C4'-P-C4' energy: -16.301
flat angles P-C4'-P energy: -9.280
tors. eta vs tors. theta energy: -19.569
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -221.386474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.386474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.608384 (E_RNA)
where:
Base-Base interactions energy: -148.155
where: short stacking energy: -64.095
Base-Backbone interact. energy: -0.217
local terms energy: -73.236421
where:
bonds (distance) C4'-P energy: -11.993
bonds (distance) P-C4' energy: -17.328
flat angles C4'-P-C4' energy: -15.339
flat angles P-C4'-P energy: -15.131
tors. eta vs tors. theta energy: -13.445
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -197.255477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.255477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.434668 (E_RNA)
where:
Base-Base interactions energy: -133.007
where: short stacking energy: -51.716
Base-Backbone interact. energy: -1.049
local terms energy: -64.552364
where:
bonds (distance) C4'-P energy: -12.240
bonds (distance) P-C4' energy: -16.188
flat angles C4'-P-C4' energy: -16.288
flat angles P-C4'-P energy: -10.468
tors. eta vs tors. theta energy: -9.368
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -206.160954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.160954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.324676 (E_RNA)
where:
Base-Base interactions energy: -136.667
where: short stacking energy: -49.641
Base-Backbone interact. energy: -0.322
local terms energy: -69.370207
where:
bonds (distance) C4'-P energy: -12.596
bonds (distance) P-C4' energy: -17.346
flat angles C4'-P-C4' energy: -14.559
flat angles P-C4'-P energy: -11.449
tors. eta vs tors. theta energy: -13.420
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -183.541130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.541130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.799338 (E_RNA)
where:
Base-Base interactions energy: -113.317
where: short stacking energy: -43.360
Base-Backbone interact. energy: -0.975
local terms energy: -69.507387
where:
bonds (distance) C4'-P energy: -15.835
bonds (distance) P-C4' energy: -16.528
flat angles C4'-P-C4' energy: -18.333
flat angles P-C4'-P energy: -7.773
tors. eta vs tors. theta energy: -11.038
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -183.555080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.555080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.182982 (E_RNA)
where:
Base-Base interactions energy: -115.598
where: short stacking energy: -42.115
Base-Backbone interact. energy: -0.461
local terms energy: -68.124086
where:
bonds (distance) C4'-P energy: -13.021
bonds (distance) P-C4' energy: -19.122
flat angles C4'-P-C4' energy: -12.065
flat angles P-C4'-P energy: -13.832
tors. eta vs tors. theta energy: -10.084
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -155.382563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.382563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.830975 (E_RNA)
where:
Base-Base interactions energy: -102.648
where: short stacking energy: -41.159
Base-Backbone interact. energy: -0.021
local terms energy: -59.276084
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -17.218
flat angles C4'-P-C4' energy: -8.513
flat angles P-C4'-P energy: -6.835
tors. eta vs tors. theta energy: -11.664
Dist. restrs. and SS energy: 5.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -86.197991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.197991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.953765 (E_RNA)
where:
Base-Base interactions energy: -43.291
where: short stacking energy: -12.900
Base-Backbone interact. energy: -0.208
local terms energy: -53.454863
where:
bonds (distance) C4'-P energy: -13.859
bonds (distance) P-C4' energy: -12.190
flat angles C4'-P-C4' energy: -11.214
flat angles P-C4'-P energy: -11.937
tors. eta vs tors. theta energy: -4.256
Dist. restrs. and SS energy: 10.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -228.229658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.229658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.547630 (E_RNA)
where:
Base-Base interactions energy: -149.447
where: short stacking energy: -62.826
Base-Backbone interact. energy: -0.026
local terms energy: -79.074297
where:
bonds (distance) C4'-P energy: -17.788
bonds (distance) P-C4' energy: -16.804
flat angles C4'-P-C4' energy: -17.520
flat angles P-C4'-P energy: -8.800
tors. eta vs tors. theta energy: -18.163
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: 4
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -227.059101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.059101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.160682 (E_RNA)
where:
Base-Base interactions energy: -144.688
where: short stacking energy: -59.547
Base-Backbone interact. energy: -0.151
local terms energy: -82.321757
where:
bonds (distance) C4'-P energy: -15.747
bonds (distance) P-C4' energy: -17.015
flat angles C4'-P-C4' energy: -20.069
flat angles P-C4'-P energy: -11.322
tors. eta vs tors. theta energy: -18.169
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -215.710951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.710951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.815939 (E_RNA)
where:
Base-Base interactions energy: -140.458
where: short stacking energy: -65.194
Base-Backbone interact. energy: -0.043
local terms energy: -75.776848
where:
bonds (distance) C4'-P energy: -17.276
bonds (distance) P-C4' energy: -13.541
flat angles C4'-P-C4' energy: -16.427
flat angles P-C4'-P energy: -11.797
tors. eta vs tors. theta energy: -16.736
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -204.923176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.923176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.176065 (E_RNA)
where:
Base-Base interactions energy: -136.112
where: short stacking energy: -57.954
Base-Backbone interact. energy: -0.524
local terms energy: -69.332912
where:
bonds (distance) C4'-P energy: -15.523
bonds (distance) P-C4' energy: -16.301
flat angles C4'-P-C4' energy: -11.498
flat angles P-C4'-P energy: -12.024
tors. eta vs tors. theta energy: -13.988
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -188.981039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.981039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.507687 (E_RNA)
where:
Base-Base interactions energy: -119.658
where: short stacking energy: -45.795
Base-Backbone interact. energy: -1.170
local terms energy: -69.494825
where:
bonds (distance) C4'-P energy: -15.907
bonds (distance) P-C4' energy: -17.010
flat angles C4'-P-C4' energy: -12.412
flat angles P-C4'-P energy: -12.542
tors. eta vs tors. theta energy: -11.624
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -179.971076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.971076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.551058 (E_RNA)
where:
Base-Base interactions energy: -120.173
where: short stacking energy: -44.192
Base-Backbone interact. energy: -0.400
local terms energy: -59.977953
where:
bonds (distance) C4'-P energy: -12.040
bonds (distance) P-C4' energy: -7.159
flat angles C4'-P-C4' energy: -18.832
flat angles P-C4'-P energy: -11.876
tors. eta vs tors. theta energy: -10.071
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: 7, replica: 7
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -105.605520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.605520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.367504 (E_RNA)
where:
Base-Base interactions energy: -63.356
where: short stacking energy: -28.170
Base-Backbone interact. energy: -0.432
local terms energy: -48.580150
where:
bonds (distance) C4'-P energy: -10.619
bonds (distance) P-C4' energy: -16.134
flat angles C4'-P-C4' energy: -16.329
flat angles P-C4'-P energy: -1.394
tors. eta vs tors. theta energy: -4.105
Dist. restrs. and SS energy: 6.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -128.738379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.738379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.999353 (E_RNA)
where:
Base-Base interactions energy: -99.161
where: short stacking energy: -39.132
Base-Backbone interact. energy: -0.656
local terms energy: -35.197990
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -2.610
flat angles C4'-P-C4' energy: -9.631
flat angles P-C4'-P energy: -7.617
tors. eta vs tors. theta energy: -7.397
Dist. restrs. and SS energy: 4.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -231.410515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.410515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.468412 (E_RNA)
where:
Base-Base interactions energy: -156.068
where: short stacking energy: -69.939
Base-Backbone interact. energy: -0.002
local terms energy: -75.398338
where:
bonds (distance) C4'-P energy: -18.979
bonds (distance) P-C4' energy: -17.301
flat angles C4'-P-C4' energy: -13.284
flat angles P-C4'-P energy: -12.831
tors. eta vs tors. theta energy: -13.003
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: 4
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -223.749847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.749847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.786654 (E_RNA)
where:
Base-Base interactions energy: -147.685
where: short stacking energy: -63.160
Base-Backbone interact. energy: -0.654
local terms energy: -75.447308
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -10.137
flat angles C4'-P-C4' energy: -17.612
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -17.069
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -206.992158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.992158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.563972 (E_RNA)
where:
Base-Base interactions energy: -140.888
where: short stacking energy: -62.050
Base-Backbone interact. energy: -0.005
local terms energy: -67.895628
where:
bonds (distance) C4'-P energy: -13.674
bonds (distance) P-C4' energy: -17.218
flat angles C4'-P-C4' energy: -9.290
flat angles P-C4'-P energy: -10.116
tors. eta vs tors. theta energy: -17.597
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -212.119925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.119925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.702265 (E_RNA)
where:
Base-Base interactions energy: -136.661
where: short stacking energy: -51.404
Base-Backbone interact. energy: -1.127
local terms energy: -74.914552
where:
bonds (distance) C4'-P energy: -15.866
bonds (distance) P-C4' energy: -10.711
flat angles C4'-P-C4' energy: -17.122
flat angles P-C4'-P energy: -14.445
tors. eta vs tors. theta energy: -16.771
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -188.547203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.547203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.761399 (E_RNA)
where:
Base-Base interactions energy: -125.842
where: short stacking energy: -44.922
Base-Backbone interact. energy: -0.356
local terms energy: -62.581414
where:
bonds (distance) C4'-P energy: -13.208
bonds (distance) P-C4' energy: -14.450
flat angles C4'-P-C4' energy: -13.014
flat angles P-C4'-P energy: -9.044
tors. eta vs tors. theta energy: -12.865
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -104.517453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.517453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.276667 (E_RNA)
where:
Base-Base interactions energy: -58.985
where: short stacking energy: -27.842
Base-Backbone interact. energy: 0.285
local terms energy: -56.576854
where:
bonds (distance) C4'-P energy: -14.957
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -8.816
flat angles P-C4'-P energy: -9.145
tors. eta vs tors. theta energy: -4.357
Dist. restrs. and SS energy: 10.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -169.871085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.871085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.368346 (E_RNA)
where:
Base-Base interactions energy: -105.319
where: short stacking energy: -31.314
Base-Backbone interact. energy: -0.632
local terms energy: -66.417150
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -16.867
flat angles C4'-P-C4' energy: -15.629
flat angles P-C4'-P energy: -10.959
tors. eta vs tors. theta energy: -5.832
Dist. restrs. and SS energy: 2.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -123.536736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.536736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.586478 (E_RNA)
where:
Base-Base interactions energy: -77.886
where: short stacking energy: -32.697
Base-Backbone interact. energy: -0.657
local terms energy: -55.172804
where:
bonds (distance) C4'-P energy: -17.117
bonds (distance) P-C4' energy: -12.366
flat angles C4'-P-C4' energy: -16.068
flat angles P-C4'-P energy: -4.040
tors. eta vs tors. theta energy: -5.582
Dist. restrs. and SS energy: 9.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -223.716714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.716714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.009703 (E_RNA)
where:
Base-Base interactions energy: -142.876
where: short stacking energy: -59.431
Base-Backbone interact. energy: -0.690
local terms energy: -80.444342
where:
bonds (distance) C4'-P energy: -16.641
bonds (distance) P-C4' energy: -14.454
flat angles C4'-P-C4' energy: -15.337
flat angles P-C4'-P energy: -15.871
tors. eta vs tors. theta energy: -18.141
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: 2, replica: 8
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -223.155088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.155088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.780580 (E_RNA)
where:
Base-Base interactions energy: -155.853
where: short stacking energy: -67.424
Base-Backbone interact. energy: -0.173
local terms energy: -67.754416
where:
bonds (distance) C4'-P energy: -12.910
bonds (distance) P-C4' energy: -15.741
flat angles C4'-P-C4' energy: -13.136
flat angles P-C4'-P energy: -10.297
tors. eta vs tors. theta energy: -15.669
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: 3, replica: 5
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -223.777439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.777439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.779898 (E_RNA)
where:
Base-Base interactions energy: -150.951
where: short stacking energy: -61.280
Base-Backbone interact. energy: -1.037
local terms energy: -71.791844
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -16.144
flat angles P-C4'-P energy: -9.676
tors. eta vs tors. theta energy: -11.205
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -197.530229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.530229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.668526 (E_RNA)
where:
Base-Base interactions energy: -130.119
where: short stacking energy: -60.566
Base-Backbone interact. energy: 0.064
local terms energy: -68.613452
where:
bonds (distance) C4'-P energy: -7.691
bonds (distance) P-C4' energy: -17.603
flat angles C4'-P-C4' energy: -13.552
flat angles P-C4'-P energy: -10.452
tors. eta vs tors. theta energy: -19.315
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -186.628315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.628315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.179792 (E_RNA)
where:
Base-Base interactions energy: -122.079
where: short stacking energy: -43.517
Base-Backbone interact. energy: -0.311
local terms energy: -67.852261
where:
bonds (distance) C4'-P energy: -18.859
bonds (distance) P-C4' energy: -17.153
flat angles C4'-P-C4' energy: -10.077
flat angles P-C4'-P energy: -9.221
tors. eta vs tors. theta energy: -12.541
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.063 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -124.736475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.736475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.028498 (E_RNA)
where:
Base-Base interactions energy: -80.757
where: short stacking energy: -19.782
Base-Backbone interact. energy: -0.445
local terms energy: -47.826302
where:
bonds (distance) C4'-P energy: -13.528
bonds (distance) P-C4' energy: -14.413
flat angles C4'-P-C4' energy: -10.218
flat angles P-C4'-P energy: -6.239
tors. eta vs tors. theta energy: -3.429
Dist. restrs. and SS energy: 4.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -130.264162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.264162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.999059 (E_RNA)
where:
Base-Base interactions energy: -78.695
where: short stacking energy: -31.007
Base-Backbone interact. energy: -1.031
local terms energy: -57.126050
where:
bonds (distance) C4'-P energy: -12.873
bonds (distance) P-C4' energy: -13.353
flat angles C4'-P-C4' energy: -14.169
flat angles P-C4'-P energy: -10.886
tors. eta vs tors. theta energy: -5.845
Dist. restrs. and SS energy: 5.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -169.468259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.468259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.024784 (E_RNA)
where:
Base-Base interactions energy: -116.635
where: short stacking energy: -41.385
Base-Backbone interact. energy: -0.970
local terms energy: -54.740905
where:
bonds (distance) C4'-P energy: -11.776
bonds (distance) P-C4' energy: -11.841
flat angles C4'-P-C4' energy: -12.544
flat angles P-C4'-P energy: -9.727
tors. eta vs tors. theta energy: -8.853
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -227.057253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.057253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.492943 (E_RNA)
where:
Base-Base interactions energy: -150.855
where: short stacking energy: -61.935
Base-Backbone interact. energy: -0.678
local terms energy: -75.960718
where:
bonds (distance) C4'-P energy: -17.907
bonds (distance) P-C4' energy: -11.848
flat angles C4'-P-C4' energy: -13.350
flat angles P-C4'-P energy: -12.983
tors. eta vs tors. theta energy: -19.873
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: 493
Temperature: 0.964286
Total energy: -222.116072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.116072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.407723 (E_RNA)
where:
Base-Base interactions energy: -151.647
where: short stacking energy: -65.993
Base-Backbone interact. energy: -0.090
local terms energy: -70.670561
where:
bonds (distance) C4'-P energy: -13.241
bonds (distance) P-C4' energy: -14.668
flat angles C4'-P-C4' energy: -13.581
flat angles P-C4'-P energy: -12.879
tors. eta vs tors. theta energy: -16.302
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: 5
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -209.429748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.429748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.939380 (E_RNA)
where:
Base-Base interactions energy: -143.670
where: short stacking energy: -61.904
Base-Backbone interact. energy: -1.160
local terms energy: -65.109533
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -14.345
flat angles C4'-P-C4' energy: -14.291
flat angles P-C4'-P energy: -9.273
tors. eta vs tors. theta energy: -12.430
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -186.901885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.901885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.574480 (E_RNA)
where:
Base-Base interactions energy: -128.982
where: short stacking energy: -45.512
Base-Backbone interact. energy: 0.344
local terms energy: -61.547194
where:
bonds (distance) C4'-P energy: -16.136
bonds (distance) P-C4' energy: -14.689
flat angles C4'-P-C4' energy: -8.731
flat angles P-C4'-P energy: -11.403
tors. eta vs tors. theta energy: -10.588
Dist. restrs. and SS energy: 2.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -202.101015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.101015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.865637 (E_RNA)
where:
Base-Base interactions energy: -133.820
where: short stacking energy: -59.546
Base-Backbone interact. energy: -0.205
local terms energy: -68.955981
where:
bonds (distance) C4'-P energy: -10.849
bonds (distance) P-C4' energy: -18.866
flat angles C4'-P-C4' energy: -14.247
flat angles P-C4'-P energy: -10.852
tors. eta vs tors. theta energy: -14.142
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -169.615337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.615337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.258765 (E_RNA)
where:
Base-Base interactions energy: -117.567
where: short stacking energy: -51.327
Base-Backbone interact. energy: -0.581
local terms energy: -54.110238
where:
bonds (distance) C4'-P energy: -10.571
bonds (distance) P-C4' energy: -14.388
flat angles C4'-P-C4' energy: -12.206
flat angles P-C4'-P energy: -7.298
tors. eta vs tors. theta energy: -9.647
Dist. restrs. and SS energy: 2.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -125.289681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.289681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.672613 (E_RNA)
where:
Base-Base interactions energy: -76.439
where: short stacking energy: -35.132
Base-Backbone interact. energy: -0.219
local terms energy: -60.014372
where:
bonds (distance) C4'-P energy: -15.871
bonds (distance) P-C4' energy: -12.333
flat angles C4'-P-C4' energy: -16.737
flat angles P-C4'-P energy: -11.138
tors. eta vs tors. theta energy: -3.936
Dist. restrs. and SS energy: 11.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -133.085732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.085732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.951453 (E_RNA)
where:
Base-Base interactions energy: -87.550
where: short stacking energy: -33.363
Base-Backbone interact. energy: 1.529
local terms energy: -50.930587
where:
bonds (distance) C4'-P energy: -12.576
bonds (distance) P-C4' energy: -16.809
flat angles C4'-P-C4' energy: -11.683
flat angles P-C4'-P energy: -5.596
tors. eta vs tors. theta energy: -4.267
Dist. restrs. and SS energy: 3.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -229.070370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.070370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.265980 (E_RNA)
where:
Base-Base interactions energy: -153.501
where: short stacking energy: -66.810
Base-Backbone interact. energy: -0.051
local terms energy: -76.099089
where:
bonds (distance) C4'-P energy: -17.617
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -10.836
flat angles P-C4'-P energy: -14.000
tors. eta vs tors. theta energy: -14.528
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -220.357588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.357588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.915895 (E_RNA)
where:
Base-Base interactions energy: -150.609
where: short stacking energy: -64.517
Base-Backbone interact. energy: -0.075
local terms energy: -70.232241
where:
bonds (distance) C4'-P energy: -13.051
bonds (distance) P-C4' energy: -13.091
flat angles C4'-P-C4' energy: -15.876
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -14.586
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: 3, replica: 3
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -202.506482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.506482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.904958 (E_RNA)
where:
Base-Base interactions energy: -134.961
where: short stacking energy: -54.528
Base-Backbone interact. energy: -0.514
local terms energy: -67.430190
where:
bonds (distance) C4'-P energy: -14.712
bonds (distance) P-C4' energy: -14.426
flat angles C4'-P-C4' energy: -12.746
flat angles P-C4'-P energy: -8.836
tors. eta vs tors. theta energy: -16.710
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: 4, replica: 5
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -208.229121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.229121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.346923 (E_RNA)
where:
Base-Base interactions energy: -143.721
where: short stacking energy: -56.735
Base-Backbone interact. energy: -1.037
local terms energy: -63.589123
where:
bonds (distance) C4'-P energy: -4.353
bonds (distance) P-C4' energy: -17.171
flat angles C4'-P-C4' energy: -18.041
flat angles P-C4'-P energy: -13.298
tors. eta vs tors. theta energy: -10.726
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -187.115007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.115007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.604463 (E_RNA)
where:
Base-Base interactions energy: -126.101
where: short stacking energy: -50.183
Base-Backbone interact. energy: -0.257
local terms energy: -62.343035
where:
bonds (distance) C4'-P energy: -10.153
bonds (distance) P-C4' energy: -14.098
flat angles C4'-P-C4' energy: -14.559
flat angles P-C4'-P energy: -8.645
tors. eta vs tors. theta energy: -14.888
Dist. restrs. and SS energy: 1.489 (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: 2
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -177.531512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.531512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.051384 (E_RNA)
where:
Base-Base interactions energy: -112.364
where: short stacking energy: -40.426
Base-Backbone interact. energy: -0.599
local terms energy: -66.899144
where:
bonds (distance) C4'-P energy: -18.445
bonds (distance) P-C4' energy: -16.386
flat angles C4'-P-C4' energy: -16.314
flat angles P-C4'-P energy: -6.875
tors. eta vs tors. theta energy: -8.879
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -133.349213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.349213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.575304 (E_RNA)
where:
Base-Base interactions energy: -88.012
where: short stacking energy: -35.038
Base-Backbone interact. energy: -0.495
local terms energy: -49.238718
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -11.967
flat angles C4'-P-C4' energy: -13.694
flat angles P-C4'-P energy: -2.784
tors. eta vs tors. theta energy: -3.272
Dist. restrs. and SS energy: 3.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -105.839323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.839323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.875238 (E_RNA)
where:
Base-Base interactions energy: -68.195
where: short stacking energy: -28.515
Base-Backbone interact. energy: -1.645
local terms energy: -42.035381
where:
bonds (distance) C4'-P energy: -7.579
bonds (distance) P-C4' energy: -12.683
flat angles C4'-P-C4' energy: -8.500
flat angles P-C4'-P energy: -6.071
tors. eta vs tors. theta energy: -7.202
Dist. restrs. and SS energy: 6.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -238.044799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.044799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.796636 (E_RNA)
where:
Base-Base interactions energy: -155.345
where: short stacking energy: -68.247
Base-Backbone interact. energy: -0.025
local terms energy: -83.812074
where:
bonds (distance) C4'-P energy: -14.277
bonds (distance) P-C4' energy: -19.858
flat angles C4'-P-C4' energy: -18.294
flat angles P-C4'-P energy: -14.132
tors. eta vs tors. theta energy: -17.251
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -221.332521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.332521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.400921 (E_RNA)
where:
Base-Base interactions energy: -145.655
where: short stacking energy: -59.720
Base-Backbone interact. energy: -0.933
local terms energy: -74.812754
where:
bonds (distance) C4'-P energy: -14.678
bonds (distance) P-C4' energy: -15.772
flat angles C4'-P-C4' energy: -14.049
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -18.415
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: 3, replica: 3
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -203.874587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.874587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.618128 (E_RNA)
where:
Base-Base interactions energy: -134.196
where: short stacking energy: -55.644
Base-Backbone interact. energy: -0.526
local terms energy: -71.691158
where:
bonds (distance) C4'-P energy: -17.151
bonds (distance) P-C4' energy: -14.991
flat angles C4'-P-C4' energy: -11.051
flat angles P-C4'-P energy: -10.781
tors. eta vs tors. theta energy: -17.717
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -196.683259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.683259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.903218 (E_RNA)
where:
Base-Base interactions energy: -133.708
where: short stacking energy: -55.591
Base-Backbone interact. energy: 0.822
local terms energy: -64.546086
where:
bonds (distance) C4'-P energy: -15.157
bonds (distance) P-C4' energy: -16.985
flat angles C4'-P-C4' energy: -11.841
flat angles P-C4'-P energy: -9.264
tors. eta vs tors. theta energy: -11.299
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -196.810816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.810816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.578244 (E_RNA)
where:
Base-Base interactions energy: -132.279
where: short stacking energy: -54.740
Base-Backbone interact. energy: -0.805
local terms energy: -64.494332
where:
bonds (distance) C4'-P energy: -14.507
bonds (distance) P-C4' energy: -14.606
flat angles C4'-P-C4' energy: -14.141
flat angles P-C4'-P energy: -12.144
tors. eta vs tors. theta energy: -9.096
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -182.272536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.272536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.602918 (E_RNA)
where:
Base-Base interactions energy: -121.871
where: short stacking energy: -47.972
Base-Backbone interact. energy: -0.787
local terms energy: -61.605911
where:
bonds (distance) C4'-P energy: -11.361
bonds (distance) P-C4' energy: -15.761
flat angles C4'-P-C4' energy: -11.635
flat angles P-C4'-P energy: -8.174
tors. eta vs tors. theta energy: -14.675
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -143.064273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.064273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.964730 (E_RNA)
where:
Base-Base interactions energy: -102.162
where: short stacking energy: -41.222
Base-Backbone interact. energy: 6.451
local terms energy: -49.253322
where:
bonds (distance) C4'-P energy: -12.803
bonds (distance) P-C4' energy: -12.196
flat angles C4'-P-C4' energy: -13.558
flat angles P-C4'-P energy: -8.888
tors. eta vs tors. theta energy: -1.807
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -103.673955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.673955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.221761 (E_RNA)
where:
Base-Base interactions energy: -62.907
where: short stacking energy: -22.707
Base-Backbone interact. energy: -0.264
local terms energy: -47.050837
where:
bonds (distance) C4'-P energy: -13.213
bonds (distance) P-C4' energy: -12.949
flat angles C4'-P-C4' energy: -13.661
flat angles P-C4'-P energy: -2.560
tors. eta vs tors. theta energy: -4.667
Dist. restrs. and SS energy: 6.548 (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: 4
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -225.329956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.329956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.657786 (E_RNA)
where:
Base-Base interactions energy: -143.495
where: short stacking energy: -57.857
Base-Backbone interact. energy: -0.769
local terms energy: -81.393878
where:
bonds (distance) C4'-P energy: -15.617
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -19.881
flat angles P-C4'-P energy: -11.610
tors. eta vs tors. theta energy: -14.772
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -223.591841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.591841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.762930 (E_RNA)
where:
Base-Base interactions energy: -139.730
where: short stacking energy: -57.774
Base-Backbone interact. energy: -0.006
local terms energy: -84.794020
where:
bonds (distance) C4'-P energy: -17.507
bonds (distance) P-C4' energy: -22.008
flat angles C4'-P-C4' energy: -17.872
flat angles P-C4'-P energy: -11.169
tors. eta vs tors. theta energy: -16.238
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -218.557854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.557854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.638479 (E_RNA)
where:
Base-Base interactions energy: -142.653
where: short stacking energy: -61.180
Base-Backbone interact. energy: -0.021
local terms energy: -76.202534
where:
bonds (distance) C4'-P energy: -16.126
bonds (distance) P-C4' energy: -9.605
flat angles C4'-P-C4' energy: -18.699
flat angles P-C4'-P energy: -14.308
tors. eta vs tors. theta energy: -17.464
Dist. restrs. and SS energy: 0.081 (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: 3
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -197.701403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.701403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.793770 (E_RNA)
where:
Base-Base interactions energy: -132.517
where: short stacking energy: -44.745
Base-Backbone interact. energy: -0.236
local terms energy: -66.399472
where:
bonds (distance) C4'-P energy: -12.641
bonds (distance) P-C4' energy: -14.859
flat angles C4'-P-C4' energy: -17.769
flat angles P-C4'-P energy: -11.937
tors. eta vs tors. theta energy: -9.194
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -184.288508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.288508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.015066 (E_RNA)
where:
Base-Base interactions energy: -129.269
where: short stacking energy: -52.302
Base-Backbone interact. energy: -0.440
local terms energy: -58.659085
where:
bonds (distance) C4'-P energy: -11.575
bonds (distance) P-C4' energy: -11.306
flat angles C4'-P-C4' energy: -9.256
flat angles P-C4'-P energy: -13.444
tors. eta vs tors. theta energy: -13.078
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -197.339968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.339968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.590271 (E_RNA)
where:
Base-Base interactions energy: -129.114
where: short stacking energy: -42.237
Base-Backbone interact. energy: -0.278
local terms energy: -68.256682
where:
bonds (distance) C4'-P energy: -12.965
bonds (distance) P-C4' energy: -18.816
flat angles C4'-P-C4' energy: -16.050
flat angles P-C4'-P energy: -9.632
tors. eta vs tors. theta energy: -10.794
Dist. restrs. and SS energy: 0.250 (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: 496
Temperature: 1.285714
Total energy: -157.986756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.986756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.807982 (E_RNA)
where:
Base-Base interactions energy: -108.076
where: short stacking energy: -37.572
Base-Backbone interact. energy: 1.434
local terms energy: -56.166423
where:
bonds (distance) C4'-P energy: -12.663
bonds (distance) P-C4' energy: -15.857
flat angles C4'-P-C4' energy: -10.352
flat angles P-C4'-P energy: -7.580
tors. eta vs tors. theta energy: -9.714
Dist. restrs. and SS energy: 4.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -81.830377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.830377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.591721 (E_RNA)
where:
Base-Base interactions energy: -40.057
where: short stacking energy: -24.836
Base-Backbone interact. energy: -1.084
local terms energy: -54.450583
where:
bonds (distance) C4'-P energy: -10.618
bonds (distance) P-C4' energy: -18.278
flat angles C4'-P-C4' energy: -16.652
flat angles P-C4'-P energy: -8.920
tors. eta vs tors. theta energy: 0.017
Dist. restrs. and SS energy: 13.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -218.106073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.106073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.238144 (E_RNA)
where:
Base-Base interactions energy: -143.104
where: short stacking energy: -59.516
Base-Backbone interact. energy: -0.353
local terms energy: -74.781678
where:
bonds (distance) C4'-P energy: -16.327
bonds (distance) P-C4' energy: -15.326
flat angles C4'-P-C4' energy: -11.617
flat angles P-C4'-P energy: -11.310
tors. eta vs tors. theta energy: -20.202
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -220.752081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.752081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.217330 (E_RNA)
where:
Base-Base interactions energy: -150.400
where: short stacking energy: -62.784
Base-Backbone interact. energy: -0.005
local terms energy: -71.252752
where:
bonds (distance) C4'-P energy: -11.234
bonds (distance) P-C4' energy: -14.062
flat angles C4'-P-C4' energy: -15.844
flat angles P-C4'-P energy: -13.441
tors. eta vs tors. theta energy: -16.672
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -213.043783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.043783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.529935 (E_RNA)
where:
Base-Base interactions energy: -141.583
where: short stacking energy: -61.156
Base-Backbone interact. energy: -0.007
local terms energy: -71.940149
where:
bonds (distance) C4'-P energy: -9.885
bonds (distance) P-C4' energy: -14.475
flat angles C4'-P-C4' energy: -18.034
flat angles P-C4'-P energy: -15.259
tors. eta vs tors. theta energy: -14.287
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: 4, replica: 3
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -200.270808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.270808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.447979 (E_RNA)
where:
Base-Base interactions energy: -137.602
where: short stacking energy: -57.105
Base-Backbone interact. energy: 1.614
local terms energy: -65.383705
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -19.094
flat angles C4'-P-C4' energy: -11.866
flat angles P-C4'-P energy: -9.731
tors. eta vs tors. theta energy: -6.751
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -180.413473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.413473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.225710 (E_RNA)
where:
Base-Base interactions energy: -115.985
where: short stacking energy: -43.505
Base-Backbone interact. energy: 0.730
local terms energy: -67.970647
where:
bonds (distance) C4'-P energy: -16.169
bonds (distance) P-C4' energy: -16.984
flat angles C4'-P-C4' energy: -12.151
flat angles P-C4'-P energy: -9.960
tors. eta vs tors. theta energy: -12.706
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: 6, replica: 5
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -181.831927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.831927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.246019 (E_RNA)
where:
Base-Base interactions energy: -120.477
where: short stacking energy: -41.830
Base-Backbone interact. energy: -0.782
local terms energy: -61.283672
where:
bonds (distance) C4'-P energy: -13.159
bonds (distance) P-C4' energy: -14.835
flat angles C4'-P-C4' energy: -16.877
flat angles P-C4'-P energy: -7.402
tors. eta vs tors. theta energy: -9.009
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -151.156185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.156185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.730000 (E_RNA)
where:
Base-Base interactions energy: -105.273
where: short stacking energy: -36.427
Base-Backbone interact. energy: 2.033
local terms energy: -53.490504
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -10.042
flat angles C4'-P-C4' energy: -13.961
flat angles P-C4'-P energy: -5.439
tors. eta vs tors. theta energy: -9.279
Dist. restrs. and SS energy: 5.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -124.441209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.441209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.805233 (E_RNA)
where:
Base-Base interactions energy: -79.535
where: short stacking energy: -25.685
Base-Backbone interact. energy: -0.437
local terms energy: -50.833419
where:
bonds (distance) C4'-P energy: -15.563
bonds (distance) P-C4' energy: -14.257
flat angles C4'-P-C4' energy: -14.209
flat angles P-C4'-P energy: -5.453
tors. eta vs tors. theta energy: -1.352
Dist. restrs. and SS energy: 6.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -228.852952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.852952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.960698 (E_RNA)
where:
Base-Base interactions energy: -155.267
where: short stacking energy: -65.535
Base-Backbone interact. energy: -0.001
local terms energy: -73.692560
where:
bonds (distance) C4'-P energy: -14.187
bonds (distance) P-C4' energy: -15.947
flat angles C4'-P-C4' energy: -18.321
flat angles P-C4'-P energy: -10.452
tors. eta vs tors. theta energy: -14.786
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -225.671589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.671589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.796062 (E_RNA)
where:
Base-Base interactions energy: -150.006
where: short stacking energy: -64.349
Base-Backbone interact. energy: -0.221
local terms energy: -75.569249
where:
bonds (distance) C4'-P energy: -14.913
bonds (distance) P-C4' energy: -13.655
flat angles C4'-P-C4' energy: -15.098
flat angles P-C4'-P energy: -12.550
tors. eta vs tors. theta energy: -19.353
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: 6
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -211.184758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.184758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.495007 (E_RNA)
where:
Base-Base interactions energy: -142.211
where: short stacking energy: -60.211
Base-Backbone interact. energy: -0.169
local terms energy: -69.114729
where:
bonds (distance) C4'-P energy: -12.508
bonds (distance) P-C4' energy: -14.858
flat angles C4'-P-C4' energy: -14.213
flat angles P-C4'-P energy: -10.699
tors. eta vs tors. theta energy: -16.836
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: 3
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -195.304100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.304100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.624871 (E_RNA)
where:
Base-Base interactions energy: -131.428
where: short stacking energy: -49.892
Base-Backbone interact. energy: -0.505
local terms energy: -63.901420
where:
bonds (distance) C4'-P energy: -18.101
bonds (distance) P-C4' energy: -15.275
flat angles C4'-P-C4' energy: -11.571
flat angles P-C4'-P energy: -4.123
tors. eta vs tors. theta energy: -14.831
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -189.834824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.834824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.600228 (E_RNA)
where:
Base-Base interactions energy: -131.501
where: short stacking energy: -46.745
Base-Backbone interact. energy: -0.760
local terms energy: -59.058930
where:
bonds (distance) C4'-P energy: -11.925
bonds (distance) P-C4' energy: -11.056
flat angles C4'-P-C4' energy: -17.570
flat angles P-C4'-P energy: -9.753
tors. eta vs tors. theta energy: -8.755
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -183.495563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.495563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.870676 (E_RNA)
where:
Base-Base interactions energy: -122.601
where: short stacking energy: -46.916
Base-Backbone interact. energy: -0.627
local terms energy: -60.642951
where:
bonds (distance) C4'-P energy: -13.612
bonds (distance) P-C4' energy: -14.093
flat angles C4'-P-C4' energy: -11.231
flat angles P-C4'-P energy: -10.726
tors. eta vs tors. theta energy: -10.982
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -131.630503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.630503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.626152 (E_RNA)
where:
Base-Base interactions energy: -77.309
where: short stacking energy: -28.680
Base-Backbone interact. energy: -0.093
local terms energy: -58.223783
where:
bonds (distance) C4'-P energy: -15.845
bonds (distance) P-C4' energy: -16.496
flat angles C4'-P-C4' energy: -11.170
flat angles P-C4'-P energy: -12.872
tors. eta vs tors. theta energy: -1.842
Dist. restrs. and SS energy: 3.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -164.567315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.567315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.150690 (E_RNA)
where:
Base-Base interactions energy: -108.640
where: short stacking energy: -33.092
Base-Backbone interact. energy: -0.273
local terms energy: -60.237755
where:
bonds (distance) C4'-P energy: -13.103
bonds (distance) P-C4' energy: -18.213
flat angles C4'-P-C4' energy: -9.244
flat angles P-C4'-P energy: -8.464
tors. eta vs tors. theta energy: -11.214
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: 8
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -222.956690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.956690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.216280 (E_RNA)
where:
Base-Base interactions energy: -145.196
where: short stacking energy: -51.550
Base-Backbone interact. energy: -0.011
local terms energy: -78.008733
where:
bonds (distance) C4'-P energy: -16.352
bonds (distance) P-C4' energy: -17.765
flat angles C4'-P-C4' energy: -20.181
flat angles P-C4'-P energy: -13.203
tors. eta vs tors. theta energy: -10.507
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: 4
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -231.679655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.679655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.970851 (E_RNA)
where:
Base-Base interactions energy: -146.217
where: short stacking energy: -63.791
Base-Backbone interact. energy: -0.315
local terms energy: -85.438486
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -18.394
flat angles P-C4'-P energy: -13.993
tors. eta vs tors. theta energy: -18.413
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: 6
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -217.288795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.288795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.575038 (E_RNA)
where:
Base-Base interactions energy: -142.026
where: short stacking energy: -57.050
Base-Backbone interact. energy: -0.087
local terms energy: -75.462522
where:
bonds (distance) C4'-P energy: -16.417
bonds (distance) P-C4' energy: -18.231
flat angles C4'-P-C4' energy: -14.626
flat angles P-C4'-P energy: -9.607
tors. eta vs tors. theta energy: -16.582
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: 5
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -188.986165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.986165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.873535 (E_RNA)
where:
Base-Base interactions energy: -122.138
where: short stacking energy: -45.424
Base-Backbone interact. energy: -0.810
local terms energy: -67.521018
where:
bonds (distance) C4'-P energy: -16.525
bonds (distance) P-C4' energy: -17.613
flat angles C4'-P-C4' energy: -16.728
flat angles P-C4'-P energy: -8.286
tors. eta vs tors. theta energy: -8.369
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -199.353310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.353310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.863413 (E_RNA)
where:
Base-Base interactions energy: -129.823
where: short stacking energy: -52.620
Base-Backbone interact. energy: 0.087
local terms energy: -70.127453
where:
bonds (distance) C4'-P energy: -15.011
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -16.713
flat angles P-C4'-P energy: -5.044
tors. eta vs tors. theta energy: -14.731
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -188.459071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.459071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.628263 (E_RNA)
where:
Base-Base interactions energy: -120.476
where: short stacking energy: -50.186
Base-Backbone interact. energy: -0.641
local terms energy: -68.510659
where:
bonds (distance) C4'-P energy: -16.852
bonds (distance) P-C4' energy: -15.278
flat angles C4'-P-C4' energy: -11.872
flat angles P-C4'-P energy: -10.863
tors. eta vs tors. theta energy: -13.647
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: 1
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -141.140649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.140649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.703279 (E_RNA)
where:
Base-Base interactions energy: -88.572
where: short stacking energy: -39.056
Base-Backbone interact. energy: -0.730
local terms energy: -59.398022
where:
bonds (distance) C4'-P energy: -16.678
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -13.782
flat angles P-C4'-P energy: -7.985
tors. eta vs tors. theta energy: -3.278
Dist. restrs. and SS energy: 6.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -149.929859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.929859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.834464 (E_RNA)
where:
Base-Base interactions energy: -99.130
where: short stacking energy: -34.571
Base-Backbone interact. energy: -0.452
local terms energy: -55.425394
where:
bonds (distance) C4'-P energy: -11.661
bonds (distance) P-C4' energy: -18.918
flat angles C4'-P-C4' energy: -10.325
flat angles P-C4'-P energy: -12.097
tors. eta vs tors. theta energy: -2.425
Dist. restrs. and SS energy: 4.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -225.240972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.240972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.392538 (E_RNA)
where:
Base-Base interactions energy: -141.731
where: short stacking energy: -58.522
Base-Backbone interact. energy: -0.222
local terms energy: -83.439610
where:
bonds (distance) C4'-P energy: -18.760
bonds (distance) P-C4' energy: -18.597
flat angles C4'-P-C4' energy: -16.036
flat angles P-C4'-P energy: -14.884
tors. eta vs tors. theta energy: -15.162
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: 8
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -221.352745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.352745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.844124 (E_RNA)
where:
Base-Base interactions energy: -146.957
where: short stacking energy: -61.195
Base-Backbone interact. energy: -0.077
local terms energy: -74.809629
where:
bonds (distance) C4'-P energy: -14.037
bonds (distance) P-C4' energy: -17.275
flat angles C4'-P-C4' energy: -16.650
flat angles P-C4'-P energy: -7.831
tors. eta vs tors. theta energy: -19.016
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: 3, replica: 6
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -211.216687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.216687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.422458 (E_RNA)
where:
Base-Base interactions energy: -139.054
where: short stacking energy: -57.674
Base-Backbone interact. energy: 0.004
local terms energy: -72.372181
where:
bonds (distance) C4'-P energy: -17.862
bonds (distance) P-C4' energy: -15.090
flat angles C4'-P-C4' energy: -15.012
flat angles P-C4'-P energy: -8.801
tors. eta vs tors. theta energy: -15.607
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: 5
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -202.200201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.200201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.394862 (E_RNA)
where:
Base-Base interactions energy: -130.860
where: short stacking energy: -48.135
Base-Backbone interact. energy: -0.806
local terms energy: -71.729115
where:
bonds (distance) C4'-P energy: -18.238
bonds (distance) P-C4' energy: -16.955
flat angles C4'-P-C4' energy: -16.196
flat angles P-C4'-P energy: -10.080
tors. eta vs tors. theta energy: -10.260
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -195.545820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.545820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.717549 (E_RNA)
where:
Base-Base interactions energy: -135.999
where: short stacking energy: -56.259
Base-Backbone interact. energy: -0.288
local terms energy: -60.876750
where:
bonds (distance) C4'-P energy: -15.027
bonds (distance) P-C4' energy: -14.810
flat angles C4'-P-C4' energy: -12.424
flat angles P-C4'-P energy: -5.477
tors. eta vs tors. theta energy: -13.139
Dist. restrs. and SS energy: 0.172 (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: 2
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -185.210754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.210754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.743173 (E_RNA)
where:
Base-Base interactions energy: -129.203
where: short stacking energy: -55.108
Base-Backbone interact. energy: -0.767
local terms energy: -59.773495
where:
bonds (distance) C4'-P energy: -14.538
bonds (distance) P-C4' energy: -12.857
flat angles C4'-P-C4' energy: -14.195
flat angles P-C4'-P energy: -6.711
tors. eta vs tors. theta energy: -11.473
Dist. restrs. and SS energy: 4.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -149.911957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.911957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.218805 (E_RNA)
where:
Base-Base interactions energy: -110.388
where: short stacking energy: -36.840
Base-Backbone interact. energy: -0.054
local terms energy: -48.776397
where:
bonds (distance) C4'-P energy: -11.417
bonds (distance) P-C4' energy: -4.258
flat angles C4'-P-C4' energy: -18.246
flat angles P-C4'-P energy: -4.468
tors. eta vs tors. theta energy: -10.387
Dist. restrs. and SS energy: 9.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -136.784557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.784557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.860585 (E_RNA)
where:
Base-Base interactions energy: -95.023
where: short stacking energy: -33.541
Base-Backbone interact. energy: -0.368
local terms energy: -53.871062
where:
bonds (distance) C4'-P energy: -12.543
bonds (distance) P-C4' energy: -14.695
flat angles C4'-P-C4' energy: -11.250
flat angles P-C4'-P energy: -6.386
tors. eta vs tors. theta energy: -8.997
Dist. restrs. and SS energy: 11.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -225.517410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.517410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.640331 (E_RNA)
where:
Base-Base interactions energy: -148.948
where: short stacking energy: -60.840
Base-Backbone interact. energy: -0.342
local terms energy: -76.349612
where:
bonds (distance) C4'-P energy: -16.438
bonds (distance) P-C4' energy: -18.309
flat angles C4'-P-C4' energy: -15.827
flat angles P-C4'-P energy: -9.034
tors. eta vs tors. theta energy: -16.742
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: 501
Temperature: 0.964286
Total energy: -228.143730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.143730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.358588 (E_RNA)
where:
Base-Base interactions energy: -147.014
where: short stacking energy: -59.309
Base-Backbone interact. energy: -0.020
local terms energy: -81.324422
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -20.352
flat angles C4'-P-C4' energy: -15.167
flat angles P-C4'-P energy: -9.609
tors. eta vs tors. theta energy: -19.180
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -215.167279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.167279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.246532 (E_RNA)
where:
Base-Base interactions energy: -139.341
where: short stacking energy: -55.244
Base-Backbone interact. energy: -0.031
local terms energy: -75.874471
where:
bonds (distance) C4'-P energy: -18.412
bonds (distance) P-C4' energy: -20.832
flat angles C4'-P-C4' energy: -12.585
flat angles P-C4'-P energy: -10.654
tors. eta vs tors. theta energy: -13.391
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: 4, replica: 3
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -199.364537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.364537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.491056 (E_RNA)
where:
Base-Base interactions energy: -130.821
where: short stacking energy: -50.557
Base-Backbone interact. energy: -0.441
local terms energy: -70.160830
where:
bonds (distance) C4'-P energy: -15.059
bonds (distance) P-C4' energy: -15.314
flat angles C4'-P-C4' energy: -13.606
flat angles P-C4'-P energy: -10.321
tors. eta vs tors. theta energy: -15.860
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -192.714047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.714047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.072098 (E_RNA)
where:
Base-Base interactions energy: -130.911
where: short stacking energy: -48.529
Base-Backbone interact. energy: -0.249
local terms energy: -63.084254
where:
bonds (distance) C4'-P energy: -15.312
bonds (distance) P-C4' energy: -14.801
flat angles C4'-P-C4' energy: -13.309
flat angles P-C4'-P energy: -11.422
tors. eta vs tors. theta energy: -8.240
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -177.175738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.175738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.758103 (E_RNA)
where:
Base-Base interactions energy: -115.004
where: short stacking energy: -42.969
Base-Backbone interact. energy: -1.827
local terms energy: -63.927651
where:
bonds (distance) C4'-P energy: -16.380
bonds (distance) P-C4' energy: -11.492
flat angles C4'-P-C4' energy: -15.475
flat angles P-C4'-P energy: -8.797
tors. eta vs tors. theta energy: -11.784
Dist. restrs. and SS energy: 3.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -162.950889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.950889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.530148 (E_RNA)
where:
Base-Base interactions energy: -100.147
where: short stacking energy: -36.376
Base-Backbone interact. energy: -0.232
local terms energy: -67.598445
where:
bonds (distance) C4'-P energy: -10.402
bonds (distance) P-C4' energy: -15.471
flat angles C4'-P-C4' energy: -16.847
flat angles P-C4'-P energy: -15.272
tors. eta vs tors. theta energy: -9.606
Dist. restrs. and SS energy: 4.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -115.451081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.451081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.807759 (E_RNA)
where:
Base-Base interactions energy: -76.497
where: short stacking energy: -27.992
Base-Backbone interact. energy: -0.564
local terms energy: -47.747180
where:
bonds (distance) C4'-P energy: -12.377
bonds (distance) P-C4' energy: -14.393
flat angles C4'-P-C4' energy: -10.689
flat angles P-C4'-P energy: -3.425
tors. eta vs tors. theta energy: -6.862
Dist. restrs. and SS energy: 9.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
replica 4 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1634890
moves confirmed later: 1826385
all moves confirmed: 3461275
percent of confirmed moves: 4.326594
current total energy: -213.392219
recalc. total energy: -213.392219
replica 8 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 1651551
moves confirmed later: 1830850
all moves confirmed: 3482401
percent of confirmed moves: 4.353001
current total energy: -196.550730
recalc. total energy: -196.550730
replica 3 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 1769121
moves confirmed later: 1972366
all moves confirmed: 3741487
percent of confirmed moves: 4.676859
current total energy: -174.590756
recalc. total energy: -174.590756
replica 6 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 1509054
moves confirmed later: 1656221
all moves confirmed: 3165275
percent of confirmed moves: 3.956594
current total energy: -191.959265
recalc. total energy: -191.959265
replica 2 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 1862449
moves confirmed later: 2059125
all moves confirmed: 3921574
percent of confirmed moves: 4.901967
current total energy: -168.765905
recalc. total energy: -168.765905
replica 5 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 1750816
moves confirmed later: 1952467
all moves confirmed: 3703283
percent of confirmed moves: 4.629104
current total energy: -171.132374
recalc. total energy: -171.132374
replica 1 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 1572864
moves confirmed later: 1735631
all moves confirmed: 3308495
percent of confirmed moves: 4.135619
current total energy: -65.284318
recalc. total energy: -65.284318
replica 7 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 1730954
moves confirmed later: 1889824
all moves confirmed: 3620778
percent of confirmed moves: 4.525972
current total energy: -110.090608
recalc. total energy: -110.090608
out arg RESULTS//1/Two-chained_RNA-b09a1647_01
Time of doing 800000 iterations: 333.814 seconds