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-874ae6d1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-874ae6d1/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-874ae6d1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-874ae6d1/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-874ae6d1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-874ae6d1/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-874ae6d1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-874ae6d1/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-874ae6d1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-874ae6d1/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-874ae6d1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-874ae6d1/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-874ae6d1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-874ae6d1/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-874ae6d1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-874ae6d1/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 12 nucleotides
chain B contains 12 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 8
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.092857
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.157143
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.285714
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -88.643385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.643385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.474920 (E_RNA)
where:
Base-Base interactions energy: -57.549
where: short stacking energy: -27.022
Base-Backbone interact. energy: -0.222
local terms energy: -53.333143
where:
bonds (distance) C4'-P energy: -10.455
bonds (distance) P-C4' energy: -15.990
flat angles C4'-P-C4' energy: -12.198
flat angles P-C4'-P energy: -8.676
tors. eta vs tors. theta energy: -6.014
Dist. restrs. and SS energy: 20.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: -87.464413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.464413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.629622 (E_RNA)
where:
Base-Base interactions energy: -55.998
where: short stacking energy: -39.023
Base-Backbone interact. energy: -0.695
local terms energy: -74.971730
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -19.935
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -13.774
tors. eta vs tors. theta energy: -7.966
Dist. restrs. and SS energy: 44.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -79.649713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.649713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.477284 (E_RNA)
where:
Base-Base interactions energy: -56.406
where: short stacking energy: -29.251
Base-Backbone interact. energy: 0.196
local terms energy: -53.517652
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -13.888
flat angles C4'-P-C4' energy: -10.761
flat angles P-C4'-P energy: -6.727
tors. eta vs tors. theta energy: -4.756
Dist. restrs. and SS energy: 29.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: -99.811469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.811469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.139327 (E_RNA)
where:
Base-Base interactions energy: -60.869
where: short stacking energy: -25.823
Base-Backbone interact. energy: -1.005
local terms energy: -63.596912
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -15.494
flat angles P-C4'-P energy: -5.297
tors. eta vs tors. theta energy: -6.150
Dist. restrs. and SS energy: 25.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: -92.593341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.593341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.191898 (E_RNA)
where:
Base-Base interactions energy: -52.656
where: short stacking energy: -29.833
Base-Backbone interact. energy: -0.266
local terms energy: -58.518393
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -18.209
flat angles C4'-P-C4' energy: -7.010
flat angles P-C4'-P energy: -11.418
tors. eta vs tors. theta energy: -7.677
Dist. restrs. and SS energy: 16.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.221429
Total energy: -111.062643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.062643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.037249 (E_RNA)
where:
Base-Base interactions energy: -57.160
where: short stacking energy: -27.739
Base-Backbone interact. energy: -0.167
local terms energy: -61.987710
where:
bonds (distance) C4'-P energy: -11.247
bonds (distance) P-C4' energy: -20.606
flat angles C4'-P-C4' energy: -10.434
flat angles P-C4'-P energy: -13.941
tors. eta vs tors. theta energy: -5.760
Dist. restrs. and SS energy: 7.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: -51.502946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -51.502946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.848661 (E_RNA)
where:
Base-Base interactions energy: -34.682
where: short stacking energy: -33.506
Base-Backbone interact. energy: -0.032
local terms energy: -58.221630
where:
bonds (distance) C4'-P energy: -15.302
bonds (distance) P-C4' energy: -16.183
flat angles C4'-P-C4' energy: -17.601
flat angles P-C4'-P energy: -6.335
tors. eta vs tors. theta energy: -2.800
Dist. restrs. and SS energy: 41.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -51.982757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -51.982757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.492599 (E_RNA)
where:
Base-Base interactions energy: -41.464
where: short stacking energy: -23.048
Base-Backbone interact. energy: 1.120
local terms energy: -45.848986
where:
bonds (distance) C4'-P energy: -14.414
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -10.441
flat angles P-C4'-P energy: -5.279
tors. eta vs tors. theta energy: -1.099
Dist. restrs. and SS energy: 32.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -125.145633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.715700 (E_RNA)
where:
Base-Base interactions energy: -81.264
where: short stacking energy: -26.382
Base-Backbone interact. energy: -0.056
local terms energy: -59.382889
where:
bonds (distance) C4'-P energy: -15.942
bonds (distance) P-C4' energy: -16.582
flat angles C4'-P-C4' energy: -11.642
flat angles P-C4'-P energy: -10.734
tors. eta vs tors. theta energy: -4.483
Dist. restrs. and SS energy: 8.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.987 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -82.278742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.278742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.385429 (E_RNA)
where:
Base-Base interactions energy: -51.597
where: short stacking energy: -30.593
Base-Backbone interact. energy: -0.355
local terms energy: -52.433543
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -17.999
flat angles C4'-P-C4' energy: -10.393
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: 1.559
Dist. restrs. and SS energy: 22.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -104.465247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.465247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.762899 (E_RNA)
where:
Base-Base interactions energy: -61.494
where: short stacking energy: -39.095
Base-Backbone interact. energy: -0.515
local terms energy: -64.753519
where:
bonds (distance) C4'-P energy: -14.727
bonds (distance) P-C4' energy: -20.979
flat angles C4'-P-C4' energy: -13.198
flat angles P-C4'-P energy: -11.392
tors. eta vs tors. theta energy: -4.458
Dist. restrs. and SS energy: 22.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -125.663753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.663753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.879855 (E_RNA)
where:
Base-Base interactions energy: -77.839
where: short stacking energy: -35.780
Base-Backbone interact. energy: -0.234
local terms energy: -60.029593
where:
bonds (distance) C4'-P energy: -11.462
bonds (distance) P-C4' energy: -9.923
flat angles C4'-P-C4' energy: -18.452
flat angles P-C4'-P energy: -10.167
tors. eta vs tors. theta energy: -10.025
Dist. restrs. and SS energy: 12.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -123.058136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.058136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.863089 (E_RNA)
where:
Base-Base interactions energy: -84.612
where: short stacking energy: -28.213
Base-Backbone interact. energy: -0.758
local terms energy: -53.329777
where:
bonds (distance) C4'-P energy: -17.507
bonds (distance) P-C4' energy: -17.981
flat angles C4'-P-C4' energy: 0.033
flat angles P-C4'-P energy: -7.861
tors. eta vs tors. theta energy: -10.014
Dist. restrs. and SS energy: 13.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -108.592438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.592438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.931422 (E_RNA)
where:
Base-Base interactions energy: -65.545
where: short stacking energy: -25.417
Base-Backbone interact. energy: -0.030
local terms energy: -50.356792
where:
bonds (distance) C4'-P energy: -12.128
bonds (distance) P-C4' energy: -17.279
flat angles C4'-P-C4' energy: -12.269
flat angles P-C4'-P energy: -3.756
tors. eta vs tors. theta energy: -4.926
Dist. restrs. and SS energy: 7.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -104.515837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.515837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.175807 (E_RNA)
where:
Base-Base interactions energy: -56.726
where: short stacking energy: -21.200
Base-Backbone interact. energy: -0.943
local terms energy: -53.506394
where:
bonds (distance) C4'-P energy: -11.858
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -16.550
flat angles P-C4'-P energy: -2.543
tors. eta vs tors. theta energy: -4.526
Dist. restrs. and SS energy: 6.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -62.146680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -62.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.445559 (E_RNA)
where:
Base-Base interactions energy: -41.292
where: short stacking energy: -20.953
Base-Backbone interact. energy: 1.463
local terms energy: -45.432598
where:
bonds (distance) C4'-P energy: -14.642
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -8.033
flat angles P-C4'-P energy: -6.193
tors. eta vs tors. theta energy: -0.155
Dist. restrs. and SS energy: 19.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.816 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -164.103321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.103321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.768404 (E_RNA)
where:
Base-Base interactions energy: -111.604
where: short stacking energy: -48.992
Base-Backbone interact. energy: -0.192
local terms energy: -69.686722
where:
bonds (distance) C4'-P energy: -11.876
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -15.234
flat angles P-C4'-P energy: -12.100
tors. eta vs tors. theta energy: -11.364
Dist. restrs. and SS energy: 7.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 9.714 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.964286
Total energy: -133.779265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.779265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.704028 (E_RNA)
where:
Base-Base interactions energy: -82.744
where: short stacking energy: -39.448
Base-Backbone interact. energy: 0.128
local terms energy: -65.423589
where:
bonds (distance) C4'-P energy: -12.115
bonds (distance) P-C4' energy: -21.544
flat angles C4'-P-C4' energy: -11.567
flat angles P-C4'-P energy: -8.955
tors. eta vs tors. theta energy: -11.242
Dist. restrs. and SS energy: 13.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -132.391675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.391675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.259337 (E_RNA)
where:
Base-Base interactions energy: -81.371
where: short stacking energy: -29.309
Base-Backbone interact. energy: -0.229
local terms energy: -63.272554
where:
bonds (distance) C4'-P energy: -18.732
bonds (distance) P-C4' energy: -14.725
flat angles C4'-P-C4' energy: -16.829
flat angles P-C4'-P energy: -9.370
tors. eta vs tors. theta energy: -3.616
Dist. restrs. and SS energy: 9.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.614 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -93.141759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.628920 (E_RNA)
where:
Base-Base interactions energy: -39.211
where: short stacking energy: -31.805
Base-Backbone interact. energy: -0.269
local terms energy: -67.617643
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -21.188
flat angles C4'-P-C4' energy: -18.493
flat angles P-C4'-P energy: -9.511
tors. eta vs tors. theta energy: -1.392
Dist. restrs. and SS energy: 13.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -125.278114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.278114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.138112 (E_RNA)
where:
Base-Base interactions energy: -82.475
where: short stacking energy: -36.641
Base-Backbone interact. energy: -0.684
local terms energy: -54.610171
where:
bonds (distance) C4'-P energy: -18.155
bonds (distance) P-C4' energy: -16.353
flat angles C4'-P-C4' energy: -10.251
flat angles P-C4'-P energy: -4.478
tors. eta vs tors. theta energy: -5.373
Dist. restrs. and SS energy: 8.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.631 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 4
Temperature: 1.221429
Total energy: -80.392468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.392468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.632969 (E_RNA)
where:
Base-Base interactions energy: -56.013
where: short stacking energy: -23.319
Base-Backbone interact. energy: -0.835
local terms energy: -37.385895
where:
bonds (distance) C4'-P energy: -12.473
bonds (distance) P-C4' energy: -14.763
flat angles C4'-P-C4' energy: -11.974
flat angles P-C4'-P energy: -2.187
tors. eta vs tors. theta energy: 4.010
Dist. restrs. and SS energy: 13.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -134.710353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.710353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.983850 (E_RNA)
where:
Base-Base interactions energy: -93.724
where: short stacking energy: -36.088
Base-Backbone interact. energy: -0.225
local terms energy: -44.034663
where:
bonds (distance) C4'-P energy: -15.572
bonds (distance) P-C4' energy: -11.937
flat angles C4'-P-C4' energy: -8.619
flat angles P-C4'-P energy: -4.251
tors. eta vs tors. theta energy: -3.655
Dist. restrs. and SS energy: 3.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -89.565366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.565366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.044206 (E_RNA)
where:
Base-Base interactions energy: -42.645
where: short stacking energy: -13.573
Base-Backbone interact. energy: -0.800
local terms energy: -53.937017
where:
bonds (distance) C4'-P energy: -14.215
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -5.682
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -2.533
Dist. restrs. and SS energy: 7.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -175.725814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.725814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.959719 (E_RNA)
where:
Base-Base interactions energy: -110.929
where: short stacking energy: -38.294
Base-Backbone interact. energy: -0.189
local terms energy: -71.778878
where:
bonds (distance) C4'-P energy: -16.223
bonds (distance) P-C4' energy: -17.499
flat angles C4'-P-C4' energy: -14.710
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -10.245
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.937 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -153.996718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.996718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.230674 (E_RNA)
where:
Base-Base interactions energy: -97.577
where: short stacking energy: -30.466
Base-Backbone interact. energy: -0.263
local terms energy: -62.361845
where:
bonds (distance) C4'-P energy: -16.806
bonds (distance) P-C4' energy: -13.220
flat angles C4'-P-C4' energy: -12.882
flat angles P-C4'-P energy: -10.744
tors. eta vs tors. theta energy: -8.709
Dist. restrs. and SS energy: 5.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.971 (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: 4
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -144.168064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.168064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.684439 (E_RNA)
where:
Base-Base interactions energy: -90.369
where: short stacking energy: -43.106
Base-Backbone interact. energy: -0.093
local terms energy: -61.357822
where:
bonds (distance) C4'-P energy: -12.219
bonds (distance) P-C4' energy: -16.656
flat angles C4'-P-C4' energy: -13.005
flat angles P-C4'-P energy: -5.991
tors. eta vs tors. theta energy: -13.487
Dist. restrs. and SS energy: 5.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.157143
Total energy: -80.804675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.804675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.090077 (E_RNA)
where:
Base-Base interactions energy: -49.532
where: short stacking energy: -20.598
Base-Backbone interact. energy: -0.261
local terms energy: -45.818905
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -15.234
flat angles C4'-P-C4' energy: -11.184
flat angles P-C4'-P energy: -5.890
tors. eta vs tors. theta energy: 2.723
Dist. restrs. and SS energy: 12.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -152.354493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.354493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.154208 (E_RNA)
where:
Base-Base interactions energy: -100.801
where: short stacking energy: -36.074
Base-Backbone interact. energy: -0.494
local terms energy: -54.900775
where:
bonds (distance) C4'-P energy: -13.168
bonds (distance) P-C4' energy: -16.463
flat angles C4'-P-C4' energy: -13.893
flat angles P-C4'-P energy: -2.573
tors. eta vs tors. theta energy: -8.805
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -98.522029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.522029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.508215 (E_RNA)
where:
Base-Base interactions energy: -69.709
where: short stacking energy: -26.621
Base-Backbone interact. energy: 0.619
local terms energy: -41.220803
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -13.416
flat angles C4'-P-C4' energy: -8.484
flat angles P-C4'-P energy: -0.920
tors. eta vs tors. theta energy: -2.328
Dist. restrs. and SS energy: 7.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.803 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -85.614030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.614030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.401736 (E_RNA)
where:
Base-Base interactions energy: -50.237
where: short stacking energy: -11.620
Base-Backbone interact. energy: -0.392
local terms energy: -44.594363
where:
bonds (distance) C4'-P energy: -12.960
bonds (distance) P-C4' energy: -13.144
flat angles C4'-P-C4' energy: -10.519
flat angles P-C4'-P energy: -7.274
tors. eta vs tors. theta energy: -0.698
Dist. restrs. and SS energy: 8.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -175.931940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.931940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.448592 (E_RNA)
where:
Base-Base interactions energy: -117.993
where: short stacking energy: -50.053
Base-Backbone interact. energy: -0.074
local terms energy: -63.052665
where:
bonds (distance) C4'-P energy: -15.187
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -13.988
flat angles P-C4'-P energy: -6.630
tors. eta vs tors. theta energy: -10.839
Dist. restrs. and SS energy: 2.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -170.143666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.143666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.976694 (E_RNA)
where:
Base-Base interactions energy: -107.512
where: short stacking energy: -41.826
Base-Backbone interact. energy: -0.362
local terms energy: -66.007896
where:
bonds (distance) C4'-P energy: -15.860
bonds (distance) P-C4' energy: -19.597
flat angles C4'-P-C4' energy: -10.765
flat angles P-C4'-P energy: -9.054
tors. eta vs tors. theta energy: -10.732
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -156.453235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.453235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.529896 (E_RNA)
where:
Base-Base interactions energy: -103.990
where: short stacking energy: -44.754
Base-Backbone interact. energy: -0.565
local terms energy: -58.319474
where:
bonds (distance) C4'-P energy: -11.293
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -6.516
flat angles P-C4'-P energy: -13.527
tors. eta vs tors. theta energy: -9.236
Dist. restrs. and SS energy: 4.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -144.690639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.690639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.367681 (E_RNA)
where:
Base-Base interactions energy: -106.075
where: short stacking energy: -35.536
Base-Backbone interact. energy: -0.668
local terms energy: -46.006571
where:
bonds (distance) C4'-P energy: -16.507
bonds (distance) P-C4' energy: -7.809
flat angles C4'-P-C4' energy: -8.710
flat angles P-C4'-P energy: -8.494
tors. eta vs tors. theta energy: -4.487
Dist. restrs. and SS energy: 5.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -180.818099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.818099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.530608 (E_RNA)
where:
Base-Base interactions energy: -129.124
where: short stacking energy: -50.455
Base-Backbone interact. energy: -0.005
local terms energy: -53.676781
where:
bonds (distance) C4'-P energy: -12.916
bonds (distance) P-C4' energy: -15.399
flat angles C4'-P-C4' energy: -10.864
flat angles P-C4'-P energy: -3.421
tors. eta vs tors. theta energy: -11.078
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 6
Temperature: 1.221429
Total energy: -97.383080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.383080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.008095 (E_RNA)
where:
Base-Base interactions energy: -50.759
where: short stacking energy: -23.979
Base-Backbone interact. energy: -0.309
local terms energy: -59.395924
where:
bonds (distance) C4'-P energy: -14.839
bonds (distance) P-C4' energy: -14.945
flat angles C4'-P-C4' energy: -11.759
flat angles P-C4'-P energy: -7.505
tors. eta vs tors. theta energy: -10.347
Dist. restrs. and SS energy: 11.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -99.705649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.705649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.026414 (E_RNA)
where:
Base-Base interactions energy: -61.653
where: short stacking energy: -24.043
Base-Backbone interact. energy: -0.433
local terms energy: -52.864853
where:
bonds (distance) C4'-P energy: -11.495
bonds (distance) P-C4' energy: -15.512
flat angles C4'-P-C4' energy: -10.765
flat angles P-C4'-P energy: -13.622
tors. eta vs tors. theta energy: -1.471
Dist. restrs. and SS energy: 14.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -102.277090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.277090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.691625 (E_RNA)
where:
Base-Base interactions energy: -68.188
where: short stacking energy: -20.060
Base-Backbone interact. energy: -0.162
local terms energy: -45.341189
where:
bonds (distance) C4'-P energy: -13.120
bonds (distance) P-C4' energy: -11.283
flat angles C4'-P-C4' energy: -13.504
flat angles P-C4'-P energy: -6.802
tors. eta vs tors. theta energy: -0.632
Dist. restrs. and SS energy: 11.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -194.187133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.187133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.551320 (E_RNA)
where:
Base-Base interactions energy: -122.624
where: short stacking energy: -56.051
Base-Backbone interact. energy: -0.128
local terms energy: -75.096050
where:
bonds (distance) C4'-P energy: -14.942
bonds (distance) P-C4' energy: -17.610
flat angles C4'-P-C4' energy: -15.151
flat angles P-C4'-P energy: -11.483
tors. eta vs tors. theta energy: -15.910
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -179.343427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.343427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.098298 (E_RNA)
where:
Base-Base interactions energy: -124.176
where: short stacking energy: -50.121
Base-Backbone interact. energy: -0.296
local terms energy: -62.100672
where:
bonds (distance) C4'-P energy: -14.752
bonds (distance) P-C4' energy: -17.072
flat angles C4'-P-C4' energy: -9.744
flat angles P-C4'-P energy: -12.451
tors. eta vs tors. theta energy: -8.081
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.475 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -168.089656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.089656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.419158 (E_RNA)
where:
Base-Base interactions energy: -110.457
where: short stacking energy: -39.756
Base-Backbone interact. energy: -0.162
local terms energy: -63.876077
where:
bonds (distance) C4'-P energy: -12.057
bonds (distance) P-C4' energy: -18.026
flat angles C4'-P-C4' energy: -11.066
flat angles P-C4'-P energy: -10.931
tors. eta vs tors. theta energy: -11.795
Dist. restrs. and SS energy: 3.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -199.201063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.201063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.331128 (E_RNA)
where:
Base-Base interactions energy: -132.720
where: short stacking energy: -48.546
Base-Backbone interact. energy: -0.281
local terms energy: -66.330460
where:
bonds (distance) C4'-P energy: -14.849
bonds (distance) P-C4' energy: -18.111
flat angles C4'-P-C4' energy: -13.484
flat angles P-C4'-P energy: -12.110
tors. eta vs tors. theta energy: -7.777
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -129.558055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.558055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.491306 (E_RNA)
where:
Base-Base interactions energy: -89.280
where: short stacking energy: -25.028
Base-Backbone interact. energy: 0.642
local terms energy: -49.870308
where:
bonds (distance) C4'-P energy: -14.887
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -7.659
flat angles P-C4'-P energy: -7.919
tors. eta vs tors. theta energy: 0.315
Dist. restrs. and SS energy: 8.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -130.938707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.938707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.846665 (E_RNA)
where:
Base-Base interactions energy: -84.940
where: short stacking energy: -36.556
Base-Backbone interact. energy: 0.513
local terms energy: -52.419912
where:
bonds (distance) C4'-P energy: -9.825
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -10.289
flat angles P-C4'-P energy: -11.931
tors. eta vs tors. theta energy: -2.489
Dist. restrs. and SS energy: 5.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -98.879879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.879879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.056884 (E_RNA)
where:
Base-Base interactions energy: -61.118
where: short stacking energy: -20.847
Base-Backbone interact. energy: -0.258
local terms energy: -46.297372
where:
bonds (distance) C4'-P energy: -16.627
bonds (distance) P-C4' energy: -11.631
flat angles C4'-P-C4' energy: -14.531
flat angles P-C4'-P energy: -1.958
tors. eta vs tors. theta energy: -1.550
Dist. restrs. and SS energy: 8.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -96.569115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.569115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.363479 (E_RNA)
where:
Base-Base interactions energy: -54.986
where: short stacking energy: -21.504
Base-Backbone interact. energy: 1.539
local terms energy: -53.916301
where:
bonds (distance) C4'-P energy: -15.606
bonds (distance) P-C4' energy: -12.946
flat angles C4'-P-C4' energy: -16.919
flat angles P-C4'-P energy: -9.862
tors. eta vs tors. theta energy: 1.417
Dist. restrs. and SS energy: 10.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -203.201434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.201434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.629719 (E_RNA)
where:
Base-Base interactions energy: -138.860
where: short stacking energy: -60.783
Base-Backbone interact. energy: 1.340
local terms energy: -68.892416
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -17.854
flat angles C4'-P-C4' energy: -14.979
flat angles P-C4'-P energy: -9.384
tors. eta vs tors. theta energy: -10.784
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -177.290452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.290452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.424230 (E_RNA)
where:
Base-Base interactions energy: -119.337
where: short stacking energy: -40.500
Base-Backbone interact. energy: -0.337
local terms energy: -61.962488
where:
bonds (distance) C4'-P energy: -16.421
bonds (distance) P-C4' energy: -16.716
flat angles C4'-P-C4' energy: -13.626
flat angles P-C4'-P energy: -6.712
tors. eta vs tors. theta energy: -8.488
Dist. restrs. and SS energy: 4.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -197.836853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.836853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.052576 (E_RNA)
where:
Base-Base interactions energy: -130.618
where: short stacking energy: -51.468
Base-Backbone interact. energy: -0.519
local terms energy: -66.916150
where:
bonds (distance) C4'-P energy: -11.138
bonds (distance) P-C4' energy: -18.598
flat angles C4'-P-C4' energy: -18.243
flat angles P-C4'-P energy: -9.238
tors. eta vs tors. theta energy: -9.699
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -157.362516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.362516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.682932 (E_RNA)
where:
Base-Base interactions energy: -97.422
where: short stacking energy: -33.324
Base-Backbone interact. energy: -0.189
local terms energy: -66.927148
where:
bonds (distance) C4'-P energy: -19.390
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -12.778
flat angles P-C4'-P energy: -6.011
tors. eta vs tors. theta energy: -10.743
Dist. restrs. and SS energy: 3.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.855 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -130.257022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.257022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.569977 (E_RNA)
where:
Base-Base interactions energy: -82.333
where: short stacking energy: -36.560
Base-Backbone interact. energy: -0.443
local terms energy: -55.794789
where:
bonds (distance) C4'-P energy: -13.023
bonds (distance) P-C4' energy: -13.538
flat angles C4'-P-C4' energy: -13.756
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -4.556
Dist. restrs. and SS energy: 8.313 (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: 8
Temperature: 1.221429
Total energy: -129.092870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.092870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.052059 (E_RNA)
where:
Base-Base interactions energy: -85.305
where: short stacking energy: -23.191
Base-Backbone interact. energy: 1.328
local terms energy: -51.171344
where:
bonds (distance) C4'-P energy: -11.481
bonds (distance) P-C4' energy: -17.331
flat angles C4'-P-C4' energy: -7.820
flat angles P-C4'-P energy: -12.407
tors. eta vs tors. theta energy: -2.133
Dist. restrs. and SS energy: 5.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -123.781074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.781074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.969633 (E_RNA)
where:
Base-Base interactions energy: -59.746
where: short stacking energy: -22.029
Base-Backbone interact. energy: -0.304
local terms energy: -67.919114
where:
bonds (distance) C4'-P energy: -19.812
bonds (distance) P-C4' energy: -18.886
flat angles C4'-P-C4' energy: -14.732
flat angles P-C4'-P energy: -11.501
tors. eta vs tors. theta energy: -2.988
Dist. restrs. and SS energy: 4.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -93.707708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.707708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.384080 (E_RNA)
where:
Base-Base interactions energy: -60.852
where: short stacking energy: -12.030
Base-Backbone interact. energy: 1.264
local terms energy: -43.269705
where:
bonds (distance) C4'-P energy: -14.895
bonds (distance) P-C4' energy: -12.785
flat angles C4'-P-C4' energy: -12.968
flat angles P-C4'-P energy: -3.370
tors. eta vs tors. theta energy: 0.749
Dist. restrs. and SS energy: 7.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -198.827127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.827127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.463858 (E_RNA)
where:
Base-Base interactions energy: -126.014
where: short stacking energy: -50.900
Base-Backbone interact. energy: -0.147
local terms energy: -73.834547
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -18.348
flat angles C4'-P-C4' energy: -16.885
flat angles P-C4'-P energy: -8.488
tors. eta vs tors. theta energy: -14.285
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -206.290344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.290344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.734280 (E_RNA)
where:
Base-Base interactions energy: -137.491
where: short stacking energy: -56.526
Base-Backbone interact. energy: -0.026
local terms energy: -69.217073
where:
bonds (distance) C4'-P energy: -14.238
bonds (distance) P-C4' energy: -13.307
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -8.715
tors. eta vs tors. theta energy: -14.720
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -176.977377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.977377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.437782 (E_RNA)
where:
Base-Base interactions energy: -111.306
where: short stacking energy: -38.928
Base-Backbone interact. energy: 0.256
local terms energy: -71.395340
where:
bonds (distance) C4'-P energy: -18.119
bonds (distance) P-C4' energy: -17.660
flat angles C4'-P-C4' energy: -11.148
flat angles P-C4'-P energy: -12.576
tors. eta vs tors. theta energy: -11.892
Dist. restrs. and SS energy: 3.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -146.445788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.445788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.575812 (E_RNA)
where:
Base-Base interactions energy: -96.512
where: short stacking energy: -36.147
Base-Backbone interact. energy: 1.720
local terms energy: -59.369610
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -10.614
flat angles C4'-P-C4' energy: -14.278
flat angles P-C4'-P energy: -7.754
tors. eta vs tors. theta energy: -9.185
Dist. restrs. and SS energy: 5.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.586 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -137.080395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.080395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.763863 (E_RNA)
where:
Base-Base interactions energy: -73.919
where: short stacking energy: -35.794
Base-Backbone interact. energy: -0.325
local terms energy: -68.519638
where:
bonds (distance) C4'-P energy: -15.940
bonds (distance) P-C4' energy: -16.810
flat angles C4'-P-C4' energy: -16.580
flat angles P-C4'-P energy: -9.663
tors. eta vs tors. theta energy: -9.527
Dist. restrs. and SS energy: 5.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -150.456389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.456389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.034522 (E_RNA)
where:
Base-Base interactions energy: -86.879
where: short stacking energy: -22.825
Base-Backbone interact. energy: -0.099
local terms energy: -68.056473
where:
bonds (distance) C4'-P energy: -15.962
bonds (distance) P-C4' energy: -15.898
flat angles C4'-P-C4' energy: -16.180
flat angles P-C4'-P energy: -8.631
tors. eta vs tors. theta energy: -11.385
Dist. restrs. and SS energy: 4.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -128.385395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.385395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.011601 (E_RNA)
where:
Base-Base interactions energy: -80.731
where: short stacking energy: -27.148
Base-Backbone interact. energy: -0.507
local terms energy: -51.883528
where:
bonds (distance) C4'-P energy: -11.056
bonds (distance) P-C4' energy: -13.653
flat angles C4'-P-C4' energy: -9.078
flat angles P-C4'-P energy: -8.270
tors. eta vs tors. theta energy: -9.827
Dist. restrs. and SS energy: 3.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -108.899757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.899757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.743626 (E_RNA)
where:
Base-Base interactions energy: -70.907
where: short stacking energy: -25.757
Base-Backbone interact. energy: -0.303
local terms energy: -49.534288
where:
bonds (distance) C4'-P energy: -13.895
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -7.670
flat angles P-C4'-P energy: -9.482
tors. eta vs tors. theta energy: -0.926
Dist. restrs. and SS energy: 11.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -213.475957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.475957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.752838 (E_RNA)
where:
Base-Base interactions energy: -139.915
where: short stacking energy: -58.723
Base-Backbone interact. energy: -0.090
local terms energy: -74.829928
where:
bonds (distance) C4'-P energy: -19.740
bonds (distance) P-C4' energy: -16.613
flat angles C4'-P-C4' energy: -12.566
flat angles P-C4'-P energy: -12.695
tors. eta vs tors. theta energy: -13.215
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -226.611683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.611683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.527687 (E_RNA)
where:
Base-Base interactions energy: -144.791
where: short stacking energy: -61.560
Base-Backbone interact. energy: -0.120
local terms energy: -82.616574
where:
bonds (distance) C4'-P energy: -16.940
bonds (distance) P-C4' energy: -17.889
flat angles C4'-P-C4' energy: -18.444
flat angles P-C4'-P energy: -12.790
tors. eta vs tors. theta energy: -16.554
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -173.573481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.573481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.378106 (E_RNA)
where:
Base-Base interactions energy: -116.625
where: short stacking energy: -40.706
Base-Backbone interact. energy: -0.195
local terms energy: -58.627770
where:
bonds (distance) C4'-P energy: -17.221
bonds (distance) P-C4' energy: -15.749
flat angles C4'-P-C4' energy: -14.425
flat angles P-C4'-P energy: -8.208
tors. eta vs tors. theta energy: -3.025
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -168.248880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.248880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.407159 (E_RNA)
where:
Base-Base interactions energy: -100.428
where: short stacking energy: -41.910
Base-Backbone interact. energy: -0.606
local terms energy: -73.627672
where:
bonds (distance) C4'-P energy: -12.401
bonds (distance) P-C4' energy: -18.435
flat angles C4'-P-C4' energy: -18.542
flat angles P-C4'-P energy: -9.830
tors. eta vs tors. theta energy: -14.418
Dist. restrs. and SS energy: 5.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -159.158970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.158970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.924467 (E_RNA)
where:
Base-Base interactions energy: -105.654
where: short stacking energy: -36.153
Base-Backbone interact. energy: -0.065
local terms energy: -56.218817
where:
bonds (distance) C4'-P energy: -15.407
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -14.116
flat angles P-C4'-P energy: -1.812
tors. eta vs tors. theta energy: -6.712
Dist. restrs. and SS energy: 2.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -145.451919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.451919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.803246 (E_RNA)
where:
Base-Base interactions energy: -87.787
where: short stacking energy: -35.829
Base-Backbone interact. energy: -0.353
local terms energy: -64.663734
where:
bonds (distance) C4'-P energy: -14.522
bonds (distance) P-C4' energy: -16.523
flat angles C4'-P-C4' energy: -15.229
flat angles P-C4'-P energy: -8.819
tors. eta vs tors. theta energy: -9.571
Dist. restrs. and SS energy: 7.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -135.874273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.874273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.015848 (E_RNA)
where:
Base-Base interactions energy: -91.431
where: short stacking energy: -34.090
Base-Backbone interact. energy: -0.318
local terms energy: -51.676967
where:
bonds (distance) C4'-P energy: -15.527
bonds (distance) P-C4' energy: -14.938
flat angles C4'-P-C4' energy: -9.575
flat angles P-C4'-P energy: -10.864
tors. eta vs tors. theta energy: -0.774
Dist. restrs. and SS energy: 7.142 (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: 2
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -99.356231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.356231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.752811 (E_RNA)
where:
Base-Base interactions energy: -56.670
where: short stacking energy: -23.903
Base-Backbone interact. energy: -0.163
local terms energy: -51.918974
where:
bonds (distance) C4'-P energy: -15.209
bonds (distance) P-C4' energy: -18.513
flat angles C4'-P-C4' energy: -11.657
flat angles P-C4'-P energy: -5.907
tors. eta vs tors. theta energy: -0.633
Dist. restrs. and SS energy: 9.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -207.313227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.313227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.208302 (E_RNA)
where:
Base-Base interactions energy: -132.474
where: short stacking energy: -59.534
Base-Backbone interact. energy: -0.204
local terms energy: -77.836377
where:
bonds (distance) C4'-P energy: -13.129
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -15.130
flat angles P-C4'-P energy: -15.379
tors. eta vs tors. theta energy: -15.221
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -218.584474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.584474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.868522 (E_RNA)
where:
Base-Base interactions energy: -142.594
where: short stacking energy: -56.481
Base-Backbone interact. energy: 0.121
local terms energy: -76.394816
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -17.203
flat angles C4'-P-C4' energy: -15.379
flat angles P-C4'-P energy: -12.040
tors. eta vs tors. theta energy: -14.686
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -172.695722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.695722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.892792 (E_RNA)
where:
Base-Base interactions energy: -119.449
where: short stacking energy: -38.330
Base-Backbone interact. energy: -0.257
local terms energy: -54.185925
where:
bonds (distance) C4'-P energy: -10.775
bonds (distance) P-C4' energy: -15.957
flat angles C4'-P-C4' energy: -12.201
flat angles P-C4'-P energy: -8.096
tors. eta vs tors. theta energy: -7.157
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: 4, replica: 8
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -173.514619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.514619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.625396 (E_RNA)
where:
Base-Base interactions energy: -112.925
where: short stacking energy: -37.541
Base-Backbone interact. energy: -0.103
local terms energy: -64.236697
where:
bonds (distance) C4'-P energy: -18.192
bonds (distance) P-C4' energy: -14.079
flat angles C4'-P-C4' energy: -11.711
flat angles P-C4'-P energy: -6.253
tors. eta vs tors. theta energy: -14.002
Dist. restrs. and SS energy: 3.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -164.745866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.745866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.120360 (E_RNA)
where:
Base-Base interactions energy: -100.199
where: short stacking energy: -35.378
Base-Backbone interact. energy: -0.293
local terms energy: -66.856901
where:
bonds (distance) C4'-P energy: -16.015
bonds (distance) P-C4' energy: -12.212
flat angles C4'-P-C4' energy: -15.503
flat angles P-C4'-P energy: -13.900
tors. eta vs tors. theta energy: -9.227
Dist. restrs. and SS energy: 2.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -134.502129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.502129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.794165 (E_RNA)
where:
Base-Base interactions energy: -88.607
where: short stacking energy: -29.419
Base-Backbone interact. energy: -0.351
local terms energy: -49.835427
where:
bonds (distance) C4'-P energy: -13.917
bonds (distance) P-C4' energy: -18.448
flat angles C4'-P-C4' energy: -10.508
flat angles P-C4'-P energy: -8.214
tors. eta vs tors. theta energy: 1.252
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: 6
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -125.165908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.165908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.385460 (E_RNA)
where:
Base-Base interactions energy: -78.817
where: short stacking energy: -33.676
Base-Backbone interact. energy: -0.594
local terms energy: -51.468728
where:
bonds (distance) C4'-P energy: -10.658
bonds (distance) P-C4' energy: -16.704
flat angles C4'-P-C4' energy: -14.774
flat angles P-C4'-P energy: -4.765
tors. eta vs tors. theta energy: -4.568
Dist. restrs. and SS energy: 5.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -107.344147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.344147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.155368 (E_RNA)
where:
Base-Base interactions energy: -55.108
where: short stacking energy: -17.993
Base-Backbone interact. energy: -0.817
local terms energy: -59.230489
where:
bonds (distance) C4'-P energy: -11.441
bonds (distance) P-C4' energy: -18.473
flat angles C4'-P-C4' energy: -17.097
flat angles P-C4'-P energy: -10.857
tors. eta vs tors. theta energy: -1.361
Dist. restrs. and SS energy: 7.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -223.997341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.997341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.830802 (E_RNA)
where:
Base-Base interactions energy: -144.524
where: short stacking energy: -67.594
Base-Backbone interact. energy: -0.244
local terms energy: -80.063450
where:
bonds (distance) C4'-P energy: -12.774
bonds (distance) P-C4' energy: -20.203
flat angles C4'-P-C4' energy: -16.353
flat angles P-C4'-P energy: -14.452
tors. eta vs tors. theta energy: -16.281
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -208.757888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.757888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.077171 (E_RNA)
where:
Base-Base interactions energy: -139.361
where: short stacking energy: -57.546
Base-Backbone interact. energy: -0.154
local terms energy: -71.748503
where:
bonds (distance) C4'-P energy: -17.817
bonds (distance) P-C4' energy: -13.334
flat angles C4'-P-C4' energy: -15.573
flat angles P-C4'-P energy: -10.092
tors. eta vs tors. theta energy: -14.933
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -180.463729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.463729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.354420 (E_RNA)
where:
Base-Base interactions energy: -113.304
where: short stacking energy: -36.764
Base-Backbone interact. energy: -0.012
local terms energy: -72.004269
where:
bonds (distance) C4'-P energy: -12.646
bonds (distance) P-C4' energy: -18.309
flat angles C4'-P-C4' energy: -17.445
flat angles P-C4'-P energy: -10.646
tors. eta vs tors. theta energy: -12.959
Dist. restrs. and SS energy: 3.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -164.592623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.592623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.746727 (E_RNA)
where:
Base-Base interactions energy: -110.054
where: short stacking energy: -38.040
Base-Backbone interact. energy: -0.130
local terms energy: -55.562776
where:
bonds (distance) C4'-P energy: -18.117
bonds (distance) P-C4' energy: -16.939
flat angles C4'-P-C4' energy: -14.527
flat angles P-C4'-P energy: -3.576
tors. eta vs tors. theta energy: -2.403
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -154.065807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.065807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.536129 (E_RNA)
where:
Base-Base interactions energy: -92.693
where: short stacking energy: -37.889
Base-Backbone interact. energy: -0.757
local terms energy: -66.626726
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -11.588
flat angles C4'-P-C4' energy: -18.294
flat angles P-C4'-P energy: -11.262
tors. eta vs tors. theta energy: -10.318
Dist. restrs. and SS energy: 5.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -158.797281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.797281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.625321 (E_RNA)
where:
Base-Base interactions energy: -100.201
where: short stacking energy: -45.315
Base-Backbone interact. energy: -0.261
local terms energy: -64.191523
where:
bonds (distance) C4'-P energy: -13.458
bonds (distance) P-C4' energy: -12.479
flat angles C4'-P-C4' energy: -15.285
flat angles P-C4'-P energy: -12.153
tors. eta vs tors. theta energy: -10.818
Dist. restrs. and SS energy: 5.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -123.149729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.149729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.236939 (E_RNA)
where:
Base-Base interactions energy: -70.151
where: short stacking energy: -23.727
Base-Backbone interact. energy: -0.544
local terms energy: -58.542190
where:
bonds (distance) C4'-P energy: -10.633
bonds (distance) P-C4' energy: -17.502
flat angles C4'-P-C4' energy: -18.731
flat angles P-C4'-P energy: -7.740
tors. eta vs tors. theta energy: -3.936
Dist. restrs. and SS energy: 6.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -129.033842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.033842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.183790 (E_RNA)
where:
Base-Base interactions energy: -96.429
where: short stacking energy: -30.223
Base-Backbone interact. energy: -0.077
local terms energy: -39.677341
where:
bonds (distance) C4'-P energy: -18.670
bonds (distance) P-C4' energy: -12.942
flat angles C4'-P-C4' energy: -8.507
flat angles P-C4'-P energy: 3.837
tors. eta vs tors. theta energy: -3.395
Dist. restrs. and SS energy: 7.150 (S_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: 13
Temperature: 0.900000
Total energy: -217.572427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.572427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.916788 (E_RNA)
where:
Base-Base interactions energy: -132.719
where: short stacking energy: -59.341
Base-Backbone interact. energy: -0.431
local terms energy: -85.437862
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -17.010
flat angles C4'-P-C4' energy: -18.331
flat angles P-C4'-P energy: -14.985
tors. eta vs tors. theta energy: -15.271
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -207.619815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.619815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.166536 (E_RNA)
where:
Base-Base interactions energy: -133.714
where: short stacking energy: -56.583
Base-Backbone interact. energy: -0.200
local terms energy: -77.360212
where:
bonds (distance) C4'-P energy: -13.996
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -18.194
flat angles P-C4'-P energy: -12.562
tors. eta vs tors. theta energy: -14.522
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.108 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -177.997269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.997269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.793923 (E_RNA)
where:
Base-Base interactions energy: -124.728
where: short stacking energy: -50.397
Base-Backbone interact. energy: -0.178
local terms energy: -58.948454
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -11.490
flat angles C4'-P-C4' energy: -17.175
flat angles P-C4'-P energy: -3.943
tors. eta vs tors. theta energy: -9.302
Dist. restrs. and SS energy: 4.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -159.653284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.653284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.939139 (E_RNA)
where:
Base-Base interactions energy: -108.214
where: short stacking energy: -47.975
Base-Backbone interact. energy: -0.429
local terms energy: -58.131519
where:
bonds (distance) C4'-P energy: -14.038
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -7.848
flat angles P-C4'-P energy: -8.153
tors. eta vs tors. theta energy: -10.008
Dist. restrs. and SS energy: 5.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -151.104191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.104191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.470833 (E_RNA)
where:
Base-Base interactions energy: -101.178
where: short stacking energy: -34.065
Base-Backbone interact. energy: 2.409
local terms energy: -57.218471
where:
bonds (distance) C4'-P energy: -13.904
bonds (distance) P-C4' energy: -12.960
flat angles C4'-P-C4' energy: -13.577
flat angles P-C4'-P energy: -5.840
tors. eta vs tors. theta energy: -10.938
Dist. restrs. and SS energy: 4.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -158.708760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.708760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.317507 (E_RNA)
where:
Base-Base interactions energy: -98.645
where: short stacking energy: -32.638
Base-Backbone interact. energy: 0.123
local terms energy: -66.795496
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -14.634
flat angles C4'-P-C4' energy: -13.285
flat angles P-C4'-P energy: -13.407
tors. eta vs tors. theta energy: -8.383
Dist. restrs. and SS energy: 6.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -126.238603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.238603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.948278 (E_RNA)
where:
Base-Base interactions energy: -82.456
where: short stacking energy: -24.420
Base-Backbone interact. energy: -1.222
local terms energy: -46.271005
where:
bonds (distance) C4'-P energy: -10.697
bonds (distance) P-C4' energy: -14.071
flat angles C4'-P-C4' energy: -6.330
flat angles P-C4'-P energy: -9.682
tors. eta vs tors. theta energy: -5.491
Dist. restrs. and SS energy: 3.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -134.754928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.754928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.170527 (E_RNA)
where:
Base-Base interactions energy: -83.716
where: short stacking energy: -36.390
Base-Backbone interact. energy: -0.192
local terms energy: -53.262152
where:
bonds (distance) C4'-P energy: -12.492
bonds (distance) P-C4' energy: -12.642
flat angles C4'-P-C4' energy: -10.170
flat angles P-C4'-P energy: -11.043
tors. eta vs tors. theta energy: -6.915
Dist. restrs. and SS energy: 2.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -214.392122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.392122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.680644 (E_RNA)
where:
Base-Base interactions energy: -136.336
where: short stacking energy: -58.676
Base-Backbone interact. energy: -0.220
local terms energy: -79.266957
where:
bonds (distance) C4'-P energy: -15.897
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -15.700
flat angles P-C4'-P energy: -10.931
tors. eta vs tors. theta energy: -17.930
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -211.402838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.402838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.822949 (E_RNA)
where:
Base-Base interactions energy: -138.305
where: short stacking energy: -51.532
Base-Backbone interact. energy: 0.424
local terms energy: -73.941387
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -20.835
flat angles C4'-P-C4' energy: -12.294
flat angles P-C4'-P energy: -11.050
tors. eta vs tors. theta energy: -11.746
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -193.336015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.336015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.739819 (E_RNA)
where:
Base-Base interactions energy: -123.744
where: short stacking energy: -44.671
Base-Backbone interact. energy: -0.082
local terms energy: -74.092961
where:
bonds (distance) C4'-P energy: -15.714
bonds (distance) P-C4' energy: -17.104
flat angles C4'-P-C4' energy: -16.758
flat angles P-C4'-P energy: -12.207
tors. eta vs tors. theta energy: -12.311
Dist. restrs. and SS energy: 4.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -170.985395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.985395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.867176 (E_RNA)
where:
Base-Base interactions energy: -111.388
where: short stacking energy: -51.111
Base-Backbone interact. energy: -0.215
local terms energy: -64.928417
where:
bonds (distance) C4'-P energy: -13.486
bonds (distance) P-C4' energy: -15.966
flat angles C4'-P-C4' energy: -14.560
flat angles P-C4'-P energy: -9.568
tors. eta vs tors. theta energy: -11.349
Dist. restrs. and SS energy: 4.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -166.526065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.526065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.651527 (E_RNA)
where:
Base-Base interactions energy: -105.579
where: short stacking energy: -38.955
Base-Backbone interact. energy: -0.098
local terms energy: -64.974625
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -15.891
flat angles C4'-P-C4' energy: -12.540
flat angles P-C4'-P energy: -7.357
tors. eta vs tors. theta energy: -13.138
Dist. restrs. and SS energy: 4.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -126.296432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.296432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.761475 (E_RNA)
where:
Base-Base interactions energy: -83.307
where: short stacking energy: -30.028
Base-Backbone interact. energy: -0.325
local terms energy: -52.537590
where:
bonds (distance) C4'-P energy: -15.549
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -11.618
flat angles P-C4'-P energy: -6.015
tors. eta vs tors. theta energy: -3.589
Dist. restrs. and SS energy: 9.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -140.055881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.055881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.459878 (E_RNA)
where:
Base-Base interactions energy: -84.681
where: short stacking energy: -36.127
Base-Backbone interact. energy: -0.363
local terms energy: -60.967197
where:
bonds (distance) C4'-P energy: -12.319
bonds (distance) P-C4' energy: -15.244
flat angles C4'-P-C4' energy: -16.704
flat angles P-C4'-P energy: -7.187
tors. eta vs tors. theta energy: -9.513
Dist. restrs. and SS energy: 5.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -124.850989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.850989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.085739 (E_RNA)
where:
Base-Base interactions energy: -84.886
where: short stacking energy: -30.866
Base-Backbone interact. energy: 4.155
local terms energy: -48.355062
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -15.563
flat angles C4'-P-C4' energy: -9.382
flat angles P-C4'-P energy: -6.596
tors. eta vs tors. theta energy: -0.836
Dist. restrs. and SS energy: 4.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -219.030699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.030699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.356631 (E_RNA)
where:
Base-Base interactions energy: -139.200
where: short stacking energy: -58.781
Base-Backbone interact. energy: -0.166
local terms energy: -81.653883
where:
bonds (distance) C4'-P energy: -16.865
bonds (distance) P-C4' energy: -20.541
flat angles C4'-P-C4' energy: -17.218
flat angles P-C4'-P energy: -10.196
tors. eta vs tors. theta energy: -16.833
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -197.475555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.475555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.332060 (E_RNA)
where:
Base-Base interactions energy: -140.174
where: short stacking energy: -62.464
Base-Backbone interact. energy: -0.016
local terms energy: -62.126843
where:
bonds (distance) C4'-P energy: -14.057
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -11.871
flat angles P-C4'-P energy: -5.076
tors. eta vs tors. theta energy: -15.007
Dist. restrs. and SS energy: 3.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -211.463665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.463665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.852240 (E_RNA)
where:
Base-Base interactions energy: -139.986
where: short stacking energy: -55.422
Base-Backbone interact. energy: -0.165
local terms energy: -72.248132
where:
bonds (distance) C4'-P energy: -16.843
bonds (distance) P-C4' energy: -16.705
flat angles C4'-P-C4' energy: -18.546
flat angles P-C4'-P energy: -6.183
tors. eta vs tors. theta energy: -13.971
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -185.595664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.595664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.303370 (E_RNA)
where:
Base-Base interactions energy: -126.074
where: short stacking energy: -49.644
Base-Backbone interact. energy: -0.070
local terms energy: -66.158819
where:
bonds (distance) C4'-P energy: -12.376
bonds (distance) P-C4' energy: -16.796
flat angles C4'-P-C4' energy: -15.767
flat angles P-C4'-P energy: -7.990
tors. eta vs tors. theta energy: -13.230
Dist. restrs. and SS energy: 6.708 (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: 5
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -162.823474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.823474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.921365 (E_RNA)
where:
Base-Base interactions energy: -104.467
where: short stacking energy: -39.844
Base-Backbone interact. energy: -0.286
local terms energy: -62.168758
where:
bonds (distance) C4'-P energy: -17.396
bonds (distance) P-C4' energy: -10.285
flat angles C4'-P-C4' energy: -13.929
flat angles P-C4'-P energy: -9.843
tors. eta vs tors. theta energy: -10.716
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: 6, replica: 4
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -146.696141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.696141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.973503 (E_RNA)
where:
Base-Base interactions energy: -94.138
where: short stacking energy: -42.316
Base-Backbone interact. energy: -0.246
local terms energy: -63.025204
where:
bonds (distance) C4'-P energy: -14.910
bonds (distance) P-C4' energy: -18.970
flat angles C4'-P-C4' energy: -15.484
flat angles P-C4'-P energy: -5.430
tors. eta vs tors. theta energy: -8.231
Dist. restrs. and SS energy: 10.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -113.315179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.315179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.037470 (E_RNA)
where:
Base-Base interactions energy: -72.091
where: short stacking energy: -29.099
Base-Backbone interact. energy: -0.233
local terms energy: -50.713761
where:
bonds (distance) C4'-P energy: -10.340
bonds (distance) P-C4' energy: -19.281
flat angles C4'-P-C4' energy: -14.001
flat angles P-C4'-P energy: -4.962
tors. eta vs tors. theta energy: -2.130
Dist. restrs. and SS energy: 9.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -82.875407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.875407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.177640 (E_RNA)
where:
Base-Base interactions energy: -45.582
where: short stacking energy: -13.892
Base-Backbone interact. energy: -0.615
local terms energy: -45.980899
where:
bonds (distance) C4'-P energy: -17.614
bonds (distance) P-C4' energy: -17.525
flat angles C4'-P-C4' energy: -12.836
flat angles P-C4'-P energy: -3.463
tors. eta vs tors. theta energy: 5.458
Dist. restrs. and SS energy: 9.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -218.465113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.465113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.301184 (E_RNA)
where:
Base-Base interactions energy: -138.302
where: short stacking energy: -65.160
Base-Backbone interact. energy: -0.071
local terms energy: -80.928019
where:
bonds (distance) C4'-P energy: -18.814
bonds (distance) P-C4' energy: -19.091
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -9.653
tors. eta vs tors. theta energy: -16.088
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -202.281341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.281341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.425552 (E_RNA)
where:
Base-Base interactions energy: -131.802
where: short stacking energy: -55.927
Base-Backbone interact. energy: -0.016
local terms energy: -75.501217
where:
bonds (distance) C4'-P energy: -19.265
bonds (distance) P-C4' energy: -12.874
flat angles C4'-P-C4' energy: -15.215
flat angles P-C4'-P energy: -11.321
tors. eta vs tors. theta energy: -16.827
Dist. restrs. and SS energy: 4.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -216.019405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.019405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.277947 (E_RNA)
where:
Base-Base interactions energy: -144.066
where: short stacking energy: -58.845
Base-Backbone interact. energy: 0.946
local terms energy: -73.157272
where:
bonds (distance) C4'-P energy: -15.491
bonds (distance) P-C4' energy: -14.491
flat angles C4'-P-C4' energy: -16.930
flat angles P-C4'-P energy: -13.122
tors. eta vs tors. theta energy: -13.124
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: 4, replica: 3
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -194.094828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.094828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.315460 (E_RNA)
where:
Base-Base interactions energy: -125.061
where: short stacking energy: -46.075
Base-Backbone interact. energy: -0.315
local terms energy: -72.752127
where:
bonds (distance) C4'-P energy: -12.401
bonds (distance) P-C4' energy: -18.556
flat angles C4'-P-C4' energy: -18.892
flat angles P-C4'-P energy: -11.185
tors. eta vs tors. theta energy: -11.719
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -159.932302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.932302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.980056 (E_RNA)
where:
Base-Base interactions energy: -101.569
where: short stacking energy: -45.419
Base-Backbone interact. energy: 0.193
local terms energy: -66.135547
where:
bonds (distance) C4'-P energy: -17.344
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -11.612
flat angles P-C4'-P energy: -9.482
tors. eta vs tors. theta energy: -11.668
Dist. restrs. and SS energy: 5.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -114.962600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.962600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.710687 (E_RNA)
where:
Base-Base interactions energy: -72.378
where: short stacking energy: -28.911
Base-Backbone interact. energy: -0.259
local terms energy: -49.074631
where:
bonds (distance) C4'-P energy: -13.159
bonds (distance) P-C4' energy: -14.463
flat angles C4'-P-C4' energy: -13.109
flat angles P-C4'-P energy: -6.361
tors. eta vs tors. theta energy: -1.982
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: 7, replica: 2
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -98.265879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.265879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.619550 (E_RNA)
where:
Base-Base interactions energy: -61.050
where: short stacking energy: -20.175
Base-Backbone interact. energy: 0.054
local terms energy: -42.623257
where:
bonds (distance) C4'-P energy: -9.374
bonds (distance) P-C4' energy: -14.412
flat angles C4'-P-C4' energy: -13.045
flat angles P-C4'-P energy: -10.999
tors. eta vs tors. theta energy: 5.206
Dist. restrs. and SS energy: 5.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -107.520463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.520463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.682377 (E_RNA)
where:
Base-Base interactions energy: -67.070
where: short stacking energy: -23.960
Base-Backbone interact. energy: -0.623
local terms energy: -47.989499
where:
bonds (distance) C4'-P energy: -9.282
bonds (distance) P-C4' energy: -18.597
flat angles C4'-P-C4' energy: -10.360
flat angles P-C4'-P energy: -8.631
tors. eta vs tors. theta energy: -1.120
Dist. restrs. and SS energy: 8.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -216.596101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.596101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.886291 (E_RNA)
where:
Base-Base interactions energy: -142.517
where: short stacking energy: -61.891
Base-Backbone interact. energy: -0.087
local terms energy: -75.502883
where:
bonds (distance) C4'-P energy: -13.284
bonds (distance) P-C4' energy: -16.672
flat angles C4'-P-C4' energy: -16.975
flat angles P-C4'-P energy: -14.218
tors. eta vs tors. theta energy: -14.353
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -214.051443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.051443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.455554 (E_RNA)
where:
Base-Base interactions energy: -143.852
where: short stacking energy: -60.600
Base-Backbone interact. energy: -0.053
local terms energy: -71.209334
where:
bonds (distance) C4'-P energy: -17.373
bonds (distance) P-C4' energy: -16.749
flat angles C4'-P-C4' energy: -12.302
flat angles P-C4'-P energy: -11.517
tors. eta vs tors. theta energy: -13.268
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -206.244059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.244059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.974222 (E_RNA)
where:
Base-Base interactions energy: -129.317
where: short stacking energy: -53.697
Base-Backbone interact. energy: -0.219
local terms energy: -81.438367
where:
bonds (distance) C4'-P energy: -15.786
bonds (distance) P-C4' energy: -19.463
flat angles C4'-P-C4' energy: -15.100
flat angles P-C4'-P energy: -13.657
tors. eta vs tors. theta energy: -17.432
Dist. restrs. and SS energy: 4.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -156.941597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.941597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.527938 (E_RNA)
where:
Base-Base interactions energy: -93.297
where: short stacking energy: -43.431
Base-Backbone interact. energy: -0.191
local terms energy: -72.039351
where:
bonds (distance) C4'-P energy: -18.466
bonds (distance) P-C4' energy: -16.119
flat angles C4'-P-C4' energy: -12.289
flat angles P-C4'-P energy: -10.901
tors. eta vs tors. theta energy: -14.265
Dist. restrs. and SS energy: 8.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -180.378890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.378890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.854153 (E_RNA)
where:
Base-Base interactions energy: -115.598
where: short stacking energy: -48.870
Base-Backbone interact. energy: -0.314
local terms energy: -67.353783
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -18.352
flat angles C4'-P-C4' energy: -12.272
flat angles P-C4'-P energy: -7.344
tors. eta vs tors. theta energy: -10.005
Dist. restrs. and SS energy: 2.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -119.955021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.955021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.473001 (E_RNA)
where:
Base-Base interactions energy: -79.523
where: short stacking energy: -25.415
Base-Backbone interact. energy: -0.175
local terms energy: -50.431933
where:
bonds (distance) C4'-P energy: -15.259
bonds (distance) P-C4' energy: -15.585
flat angles C4'-P-C4' energy: -10.760
flat angles P-C4'-P energy: -5.405
tors. eta vs tors. theta energy: -3.422
Dist. restrs. and SS energy: 9.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -87.008635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.008635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.212870 (E_RNA)
where:
Base-Base interactions energy: -55.800
where: short stacking energy: -26.291
Base-Backbone interact. energy: -0.256
local terms energy: -44.156945
where:
bonds (distance) C4'-P energy: -13.032
bonds (distance) P-C4' energy: -15.251
flat angles C4'-P-C4' energy: -12.111
flat angles P-C4'-P energy: -4.563
tors. eta vs tors. theta energy: 0.800
Dist. restrs. and SS energy: 13.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -122.134964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.134964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.090060 (E_RNA)
where:
Base-Base interactions energy: -81.032
where: short stacking energy: -37.638
Base-Backbone interact. energy: -0.137
local terms energy: -52.294692
where:
bonds (distance) C4'-P energy: -15.197
bonds (distance) P-C4' energy: -18.539
flat angles C4'-P-C4' energy: -2.779
flat angles P-C4'-P energy: -12.629
tors. eta vs tors. theta energy: -3.151
Dist. restrs. and SS energy: 10.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -224.896556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.896556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.053954 (E_RNA)
where:
Base-Base interactions energy: -151.842
where: short stacking energy: -62.470
Base-Backbone interact. energy: -0.034
local terms energy: -73.178810
where:
bonds (distance) C4'-P energy: -14.564
bonds (distance) P-C4' energy: -18.070
flat angles C4'-P-C4' energy: -14.235
flat angles P-C4'-P energy: -11.959
tors. eta vs tors. theta energy: -14.352
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -207.923884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.923884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.795353 (E_RNA)
where:
Base-Base interactions energy: -136.881
where: short stacking energy: -51.343
Base-Backbone interact. energy: -0.154
local terms energy: -71.934273
where:
bonds (distance) C4'-P energy: -11.564
bonds (distance) P-C4' energy: -12.880
flat angles C4'-P-C4' energy: -18.955
flat angles P-C4'-P energy: -15.192
tors. eta vs tors. theta energy: -13.343
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -203.396602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.396602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.228534 (E_RNA)
where:
Base-Base interactions energy: -134.078
where: short stacking energy: -58.849
Base-Backbone interact. energy: -0.225
local terms energy: -73.094200
where:
bonds (distance) C4'-P energy: -12.121
bonds (distance) P-C4' energy: -15.808
flat angles C4'-P-C4' energy: -17.507
flat angles P-C4'-P energy: -9.344
tors. eta vs tors. theta energy: -18.314
Dist. restrs. and SS energy: 3.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -153.110910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.110910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.569001 (E_RNA)
where:
Base-Base interactions energy: -93.982
where: short stacking energy: -43.267
Base-Backbone interact. energy: -0.588
local terms energy: -65.370802
where:
bonds (distance) C4'-P energy: -13.834
bonds (distance) P-C4' energy: -18.630
flat angles C4'-P-C4' energy: -12.616
flat angles P-C4'-P energy: -8.099
tors. eta vs tors. theta energy: -12.193
Dist. restrs. and SS energy: 6.458 (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: 3
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -167.477557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.477557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.994519 (E_RNA)
where:
Base-Base interactions energy: -109.961
where: short stacking energy: -42.797
Base-Backbone interact. energy: -0.301
local terms energy: -60.732519
where:
bonds (distance) C4'-P energy: -16.176
bonds (distance) P-C4' energy: -8.978
flat angles C4'-P-C4' energy: -15.328
flat angles P-C4'-P energy: -10.420
tors. eta vs tors. theta energy: -9.830
Dist. restrs. and SS energy: 3.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -144.798090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.798090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.816622 (E_RNA)
where:
Base-Base interactions energy: -98.900
where: short stacking energy: -39.189
Base-Backbone interact. energy: -1.388
local terms energy: -51.537842
where:
bonds (distance) C4'-P energy: -11.740
bonds (distance) P-C4' energy: -12.628
flat angles C4'-P-C4' energy: -11.954
flat angles P-C4'-P energy: -6.255
tors. eta vs tors. theta energy: -8.960
Dist. restrs. and SS energy: 6.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -121.919115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.919115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.855029 (E_RNA)
where:
Base-Base interactions energy: -76.605
where: short stacking energy: -26.196
Base-Backbone interact. energy: -0.382
local terms energy: -50.867909
where:
bonds (distance) C4'-P energy: -14.388
bonds (distance) P-C4' energy: -16.134
flat angles C4'-P-C4' energy: -13.539
flat angles P-C4'-P energy: -6.256
tors. eta vs tors. theta energy: -0.552
Dist. restrs. and SS energy: 5.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -54.315425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -54.315425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -74.051147 (E_RNA)
where:
Base-Base interactions energy: -24.661
where: short stacking energy: -10.545
Base-Backbone interact. energy: -0.663
local terms energy: -48.726632
where:
bonds (distance) C4'-P energy: -17.112
bonds (distance) P-C4' energy: -17.037
flat angles C4'-P-C4' energy: -14.914
flat angles P-C4'-P energy: -7.428
tors. eta vs tors. theta energy: 7.765
Dist. restrs. and SS energy: 19.736 (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: 19
Temperature: 0.900000
Total energy: -224.801942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.801942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.997191 (E_RNA)
where:
Base-Base interactions energy: -145.512
where: short stacking energy: -65.386
Base-Backbone interact. energy: -0.314
local terms energy: -79.479703
where:
bonds (distance) C4'-P energy: -17.241
bonds (distance) P-C4' energy: -15.945
flat angles C4'-P-C4' energy: -16.386
flat angles P-C4'-P energy: -12.605
tors. eta vs tors. theta energy: -17.303
Dist. restrs. and SS energy: 0.195 (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: 7
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -204.349505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.349505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.849306 (E_RNA)
where:
Base-Base interactions energy: -134.674
where: short stacking energy: -49.796
Base-Backbone interact. energy: -0.284
local terms energy: -69.891184
where:
bonds (distance) C4'-P energy: -14.444
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -16.722
flat angles P-C4'-P energy: -6.281
tors. eta vs tors. theta energy: -13.076
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -196.638739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.638739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.635674 (E_RNA)
where:
Base-Base interactions energy: -124.414
where: short stacking energy: -49.624
Base-Backbone interact. energy: 0.093
local terms energy: -76.314455
where:
bonds (distance) C4'-P energy: -17.682
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -14.056
flat angles P-C4'-P energy: -8.870
tors. eta vs tors. theta energy: -17.107
Dist. restrs. and SS energy: 3.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -185.989624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.989624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.077604 (E_RNA)
where:
Base-Base interactions energy: -120.334
where: short stacking energy: -43.900
Base-Backbone interact. energy: 0.534
local terms energy: -69.277114
where:
bonds (distance) C4'-P energy: -12.797
bonds (distance) P-C4' energy: -13.080
flat angles C4'-P-C4' energy: -14.939
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -15.250
Dist. restrs. and SS energy: 3.088 (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: 5
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -152.532074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.532074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.648848 (E_RNA)
where:
Base-Base interactions energy: -95.503
where: short stacking energy: -45.022
Base-Backbone interact. energy: -0.224
local terms energy: -62.262765
where:
bonds (distance) C4'-P energy: -13.044
bonds (distance) P-C4' energy: -18.630
flat angles C4'-P-C4' energy: -15.225
flat angles P-C4'-P energy: -9.196
tors. eta vs tors. theta energy: -6.168
Dist. restrs. and SS energy: 5.117 (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: 6
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -129.706185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.706185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.893396 (E_RNA)
where:
Base-Base interactions energy: -80.959
where: short stacking energy: -26.027
Base-Backbone interact. energy: 0.438
local terms energy: -55.487282
where:
bonds (distance) C4'-P energy: -15.846
bonds (distance) P-C4' energy: -17.990
flat angles C4'-P-C4' energy: -12.966
flat angles P-C4'-P energy: -7.283
tors. eta vs tors. theta energy: -1.402
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -152.961597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.961597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.939229 (E_RNA)
where:
Base-Base interactions energy: -105.605
where: short stacking energy: -41.914
Base-Backbone interact. energy: 0.334
local terms energy: -55.920646
where:
bonds (distance) C4'-P energy: -12.555
bonds (distance) P-C4' energy: -13.729
flat angles C4'-P-C4' energy: -13.214
flat angles P-C4'-P energy: -8.154
tors. eta vs tors. theta energy: -8.270
Dist. restrs. and SS energy: 3.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.252 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -39.038136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.038136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -60.638667 (E_RNA)
where:
Base-Base interactions energy: -12.604
where: short stacking energy: -7.145
Base-Backbone interact. energy: -1.808
local terms energy: -46.359472
where:
bonds (distance) C4'-P energy: -13.682
bonds (distance) P-C4' energy: -16.879
flat angles C4'-P-C4' energy: -12.118
flat angles P-C4'-P energy: -7.849
tors. eta vs tors. theta energy: 4.168
Dist. restrs. and SS energy: 21.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -208.468254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.468254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.703910 (E_RNA)
where:
Base-Base interactions energy: -142.708
where: short stacking energy: -52.734
Base-Backbone interact. energy: -0.288
local terms energy: -65.708282
where:
bonds (distance) C4'-P energy: -12.260
bonds (distance) P-C4' energy: -17.014
flat angles C4'-P-C4' energy: -16.342
flat angles P-C4'-P energy: -10.630
tors. eta vs tors. theta energy: -9.463
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -212.649332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.649332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.814738 (E_RNA)
where:
Base-Base interactions energy: -139.335
where: short stacking energy: -58.396
Base-Backbone interact. energy: -0.448
local terms energy: -74.784701
where:
bonds (distance) C4'-P energy: -13.085
bonds (distance) P-C4' energy: -19.966
flat angles C4'-P-C4' energy: -19.691
flat angles P-C4'-P energy: -9.568
tors. eta vs tors. theta energy: -12.475
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -202.263197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.263197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.951377 (E_RNA)
where:
Base-Base interactions energy: -137.224
where: short stacking energy: -47.647
Base-Backbone interact. energy: -0.682
local terms energy: -68.045597
where:
bonds (distance) C4'-P energy: -10.453
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -14.518
flat angles P-C4'-P energy: -9.980
tors. eta vs tors. theta energy: -16.519
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: 4, replica: 3
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -168.666205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.666205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.012638 (E_RNA)
where:
Base-Base interactions energy: -105.706
where: short stacking energy: -41.983
Base-Backbone interact. energy: -0.125
local terms energy: -70.181953
where:
bonds (distance) C4'-P energy: -12.412
bonds (distance) P-C4' energy: -17.160
flat angles C4'-P-C4' energy: -18.033
flat angles P-C4'-P energy: -12.534
tors. eta vs tors. theta energy: -10.043
Dist. restrs. and SS energy: 7.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -167.098721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.098721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.468507 (E_RNA)
where:
Base-Base interactions energy: -101.235
where: short stacking energy: -40.769
Base-Backbone interact. energy: -0.779
local terms energy: -68.610317
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -13.650
flat angles P-C4'-P energy: -9.904
tors. eta vs tors. theta energy: -10.695
Dist. restrs. and SS energy: 3.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -136.558918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.558918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.756490 (E_RNA)
where:
Base-Base interactions energy: -88.911
where: short stacking energy: -27.541
Base-Backbone interact. energy: -0.601
local terms energy: -63.824095
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -20.839
flat angles C4'-P-C4' energy: -8.805
flat angles P-C4'-P energy: -9.296
tors. eta vs tors. theta energy: -6.787
Dist. restrs. and SS energy: 11.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.580 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -139.669068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.669068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.819239 (E_RNA)
where:
Base-Base interactions energy: -87.360
where: short stacking energy: -36.183
Base-Backbone interact. energy: -0.223
local terms energy: -60.512525
where:
bonds (distance) C4'-P energy: -14.181
bonds (distance) P-C4' energy: -13.535
flat angles C4'-P-C4' energy: -10.982
flat angles P-C4'-P energy: -9.966
tors. eta vs tors. theta energy: -11.849
Dist. restrs. and SS energy: 7.150 (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: 20
Temperature: 1.350000
Total energy: -65.999325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -65.999325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.181474 (E_RNA)
where:
Base-Base interactions energy: -43.588
where: short stacking energy: -16.476
Base-Backbone interact. energy: -1.063
local terms energy: -44.494324
where:
bonds (distance) C4'-P energy: -7.909
bonds (distance) P-C4' energy: -13.995
flat angles C4'-P-C4' energy: -13.992
flat angles P-C4'-P energy: -12.127
tors. eta vs tors. theta energy: 3.529
Dist. restrs. and SS energy: 17.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.965 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -222.830058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.830058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.580795 (E_RNA)
where:
Base-Base interactions energy: -147.244
where: short stacking energy: -67.229
Base-Backbone interact. energy: 0.278
local terms energy: -76.863790
where:
bonds (distance) C4'-P energy: -15.815
bonds (distance) P-C4' energy: -17.717
flat angles C4'-P-C4' energy: -15.822
flat angles P-C4'-P energy: -12.424
tors. eta vs tors. theta energy: -15.086
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -201.756217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.756217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.111097 (E_RNA)
where:
Base-Base interactions energy: -144.526
where: short stacking energy: -49.484
Base-Backbone interact. energy: -0.280
local terms energy: -60.459925
where:
bonds (distance) C4'-P energy: -18.260
bonds (distance) P-C4' energy: -13.495
flat angles C4'-P-C4' energy: -5.234
flat angles P-C4'-P energy: -7.296
tors. eta vs tors. theta energy: -16.174
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -212.599617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.599617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.516878 (E_RNA)
where:
Base-Base interactions energy: -143.196
where: short stacking energy: -61.268
Base-Backbone interact. energy: -0.354
local terms energy: -70.620427
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -14.054
flat angles C4'-P-C4' energy: -18.546
flat angles P-C4'-P energy: -7.310
tors. eta vs tors. theta energy: -13.702
Dist. restrs. and SS energy: 0.917 (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: 6
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -190.967521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.967521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.089072 (E_RNA)
where:
Base-Base interactions energy: -124.544
where: short stacking energy: -50.566
Base-Backbone interact. energy: -0.240
local terms energy: -69.305243
where:
bonds (distance) C4'-P energy: -11.116
bonds (distance) P-C4' energy: -15.988
flat angles C4'-P-C4' energy: -14.220
flat angles P-C4'-P energy: -14.512
tors. eta vs tors. theta energy: -13.469
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -189.528672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.528672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.299817 (E_RNA)
where:
Base-Base interactions energy: -126.999
where: short stacking energy: -43.338
Base-Backbone interact. energy: -0.102
local terms energy: -67.198455
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -13.269
flat angles P-C4'-P energy: -6.580
tors. eta vs tors. theta energy: -14.607
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: 6, replica: 4
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -141.342143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.342143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.112653 (E_RNA)
where:
Base-Base interactions energy: -92.786
where: short stacking energy: -45.630
Base-Backbone interact. energy: 0.366
local terms energy: -55.023693
where:
bonds (distance) C4'-P energy: -13.627
bonds (distance) P-C4' energy: -12.174
flat angles C4'-P-C4' energy: -14.271
flat angles P-C4'-P energy: -8.138
tors. eta vs tors. theta energy: -6.814
Dist. restrs. and SS energy: 5.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -130.301371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.301371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.023254 (E_RNA)
where:
Base-Base interactions energy: -83.090
where: short stacking energy: -33.791
Base-Backbone interact. energy: -0.430
local terms energy: -57.373076
where:
bonds (distance) C4'-P energy: -6.094
bonds (distance) P-C4' energy: -14.617
flat angles C4'-P-C4' energy: -14.485
flat angles P-C4'-P energy: -11.662
tors. eta vs tors. theta energy: -10.516
Dist. restrs. and SS energy: 9.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -73.355488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.355488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.754868 (E_RNA)
where:
Base-Base interactions energy: -33.490
where: short stacking energy: -10.285
Base-Backbone interact. energy: -0.269
local terms energy: -54.474670
where:
bonds (distance) C4'-P energy: -18.728
bonds (distance) P-C4' energy: -16.717
flat angles C4'-P-C4' energy: -14.369
flat angles P-C4'-P energy: -7.756
tors. eta vs tors. theta energy: 3.095
Dist. restrs. and SS energy: 10.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.479 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -222.919326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.919326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.990261 (E_RNA)
where:
Base-Base interactions energy: -145.125
where: short stacking energy: -61.604
Base-Backbone interact. energy: -0.135
local terms energy: -77.731654
where:
bonds (distance) C4'-P energy: -16.455
bonds (distance) P-C4' energy: -16.526
flat angles C4'-P-C4' energy: -16.585
flat angles P-C4'-P energy: -10.375
tors. eta vs tors. theta energy: -17.790
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -210.384313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.384313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.891592 (E_RNA)
where:
Base-Base interactions energy: -136.315
where: short stacking energy: -53.650
Base-Backbone interact. energy: -0.206
local terms energy: -78.075300
where:
bonds (distance) C4'-P energy: -13.500
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -17.459
flat angles P-C4'-P energy: -13.711
tors. eta vs tors. theta energy: -15.252
Dist. restrs. and SS energy: 2.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -207.797214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.797214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.355413 (E_RNA)
where:
Base-Base interactions energy: -135.654
where: short stacking energy: -57.686
Base-Backbone interact. energy: -0.445
local terms energy: -72.256321
where:
bonds (distance) C4'-P energy: -16.910
bonds (distance) P-C4' energy: -16.222
flat angles C4'-P-C4' energy: -13.622
flat angles P-C4'-P energy: -7.185
tors. eta vs tors. theta energy: -18.317
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: 6
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -180.689451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.689451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.194525 (E_RNA)
where:
Base-Base interactions energy: -121.545
where: short stacking energy: -48.275
Base-Backbone interact. energy: -0.131
local terms energy: -65.615581
where:
bonds (distance) C4'-P energy: -16.318
bonds (distance) P-C4' energy: -19.506
flat angles C4'-P-C4' energy: -12.145
flat angles P-C4'-P energy: -9.737
tors. eta vs tors. theta energy: -7.909
Dist. restrs. and SS energy: 4.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -176.311964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.311964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.919997 (E_RNA)
where:
Base-Base interactions energy: -110.779
where: short stacking energy: -50.067
Base-Backbone interact. energy: -0.082
local terms energy: -71.367534
where:
bonds (distance) C4'-P energy: -17.567
bonds (distance) P-C4' energy: -16.166
flat angles C4'-P-C4' energy: -13.211
flat angles P-C4'-P energy: -11.643
tors. eta vs tors. theta energy: -12.780
Dist. restrs. and SS energy: 5.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -154.705648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.705648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.589675 (E_RNA)
where:
Base-Base interactions energy: -101.787
where: short stacking energy: -39.169
Base-Backbone interact. energy: 0.805
local terms energy: -57.607557
where:
bonds (distance) C4'-P energy: -9.767
bonds (distance) P-C4' energy: -16.504
flat angles C4'-P-C4' energy: -12.007
flat angles P-C4'-P energy: -10.151
tors. eta vs tors. theta energy: -9.179
Dist. restrs. and SS energy: 3.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -122.550394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.550394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.046369 (E_RNA)
where:
Base-Base interactions energy: -82.588
where: short stacking energy: -30.796
Base-Backbone interact. energy: -0.551
local terms energy: -50.700857
where:
bonds (distance) C4'-P energy: -13.497
bonds (distance) P-C4' energy: -18.324
flat angles C4'-P-C4' energy: -8.208
flat angles P-C4'-P energy: -5.532
tors. eta vs tors. theta energy: -5.139
Dist. restrs. and SS energy: 9.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -91.447934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.447934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.140221 (E_RNA)
where:
Base-Base interactions energy: -54.538
where: short stacking energy: -26.603
Base-Backbone interact. energy: -1.249
local terms energy: -45.447818
where:
bonds (distance) C4'-P energy: -9.479
bonds (distance) P-C4' energy: -16.242
flat angles C4'-P-C4' energy: -15.480
flat angles P-C4'-P energy: -2.533
tors. eta vs tors. theta energy: -1.714
Dist. restrs. and SS energy: 7.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -224.786380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.786380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.995462 (E_RNA)
where:
Base-Base interactions energy: -142.897
where: short stacking energy: -61.344
Base-Backbone interact. energy: 0.706
local terms energy: -82.804704
where:
bonds (distance) C4'-P energy: -16.877
bonds (distance) P-C4' energy: -18.592
flat angles C4'-P-C4' energy: -18.751
flat angles P-C4'-P energy: -10.936
tors. eta vs tors. theta energy: -17.648
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -207.891525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.891525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.967118 (E_RNA)
where:
Base-Base interactions energy: -134.452
where: short stacking energy: -55.738
Base-Backbone interact. energy: -0.666
local terms energy: -75.858790
where:
bonds (distance) C4'-P energy: -12.670
bonds (distance) P-C4' energy: -15.659
flat angles C4'-P-C4' energy: -17.699
flat angles P-C4'-P energy: -13.514
tors. eta vs tors. theta energy: -16.317
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -208.866619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.866619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.178124 (E_RNA)
where:
Base-Base interactions energy: -137.774
where: short stacking energy: -56.305
Base-Backbone interact. energy: -0.116
local terms energy: -71.577834
where:
bonds (distance) C4'-P energy: -16.111
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -14.223
flat angles P-C4'-P energy: -8.058
tors. eta vs tors. theta energy: -16.385
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -180.276814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.276814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.401116 (E_RNA)
where:
Base-Base interactions energy: -121.838
where: short stacking energy: -47.490
Base-Backbone interact. energy: -0.135
local terms energy: -62.975806
where:
bonds (distance) C4'-P energy: -10.171
bonds (distance) P-C4' energy: -15.564
flat angles C4'-P-C4' energy: -16.963
flat angles P-C4'-P energy: -6.532
tors. eta vs tors. theta energy: -13.746
Dist. restrs. and SS energy: 4.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -176.767961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.767961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.907712 (E_RNA)
where:
Base-Base interactions energy: -111.157
where: short stacking energy: -45.033
Base-Backbone interact. energy: -0.202
local terms energy: -69.638082
where:
bonds (distance) C4'-P energy: -17.415
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -13.214
flat angles P-C4'-P energy: -10.534
tors. eta vs tors. theta energy: -8.926
Dist. restrs. and SS energy: 4.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -154.753094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.753094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.087407 (E_RNA)
where:
Base-Base interactions energy: -103.744
where: short stacking energy: -44.814
Base-Backbone interact. energy: -0.424
local terms energy: -55.919605
where:
bonds (distance) C4'-P energy: -18.288
bonds (distance) P-C4' energy: -9.793
flat angles C4'-P-C4' energy: -15.883
flat angles P-C4'-P energy: -2.819
tors. eta vs tors. theta energy: -9.137
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: 7, replica: 5
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -125.060719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.060719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.010373 (E_RNA)
where:
Base-Base interactions energy: -71.287
where: short stacking energy: -29.119
Base-Backbone interact. energy: -0.523
local terms energy: -62.894173
where:
bonds (distance) C4'-P energy: -12.844
bonds (distance) P-C4' energy: -17.259
flat angles C4'-P-C4' energy: -10.565
flat angles P-C4'-P energy: -14.146
tors. eta vs tors. theta energy: -8.080
Dist. restrs. and SS energy: 8.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -80.917496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.917496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.880887 (E_RNA)
where:
Base-Base interactions energy: -39.899
where: short stacking energy: -6.067
Base-Backbone interact. energy: 0.434
local terms energy: -52.534810
where:
bonds (distance) C4'-P energy: -16.265
bonds (distance) P-C4' energy: -16.428
flat angles C4'-P-C4' energy: -11.526
flat angles P-C4'-P energy: -7.320
tors. eta vs tors. theta energy: -0.995
Dist. restrs. and SS energy: 9.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -222.497941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.497941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.805314 (E_RNA)
where:
Base-Base interactions energy: -143.844
where: short stacking energy: -66.129
Base-Backbone interact. energy: -0.139
local terms energy: -78.822420
where:
bonds (distance) C4'-P energy: -16.740
bonds (distance) P-C4' energy: -17.890
flat angles C4'-P-C4' energy: -17.944
flat angles P-C4'-P energy: -10.668
tors. eta vs tors. theta energy: -15.580
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -200.526404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.526404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.586821 (E_RNA)
where:
Base-Base interactions energy: -133.746
where: short stacking energy: -49.740
Base-Backbone interact. energy: -0.012
local terms energy: -71.720313
where:
bonds (distance) C4'-P energy: -12.195
bonds (distance) P-C4' energy: -16.613
flat angles C4'-P-C4' energy: -16.990
flat angles P-C4'-P energy: -10.540
tors. eta vs tors. theta energy: -15.382
Dist. restrs. and SS energy: 3.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -198.302922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.302922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.416922 (E_RNA)
where:
Base-Base interactions energy: -127.473
where: short stacking energy: -42.789
Base-Backbone interact. energy: -0.788
local terms energy: -74.156551
where:
bonds (distance) C4'-P energy: -17.237
bonds (distance) P-C4' energy: -17.804
flat angles C4'-P-C4' energy: -17.612
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -9.509
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -214.882701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.882701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.660509 (E_RNA)
where:
Base-Base interactions energy: -143.773
where: short stacking energy: -64.126
Base-Backbone interact. energy: -0.221
local terms energy: -71.666263
where:
bonds (distance) C4'-P energy: -14.276
bonds (distance) P-C4' energy: -9.824
flat angles C4'-P-C4' energy: -20.271
flat angles P-C4'-P energy: -9.060
tors. eta vs tors. theta energy: -18.235
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: 5, replica: 4
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -148.435726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.435726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.962035 (E_RNA)
where:
Base-Base interactions energy: -99.275
where: short stacking energy: -40.987
Base-Backbone interact. energy: -0.428
local terms energy: -50.259219
where:
bonds (distance) C4'-P energy: -14.485
bonds (distance) P-C4' energy: -11.867
flat angles C4'-P-C4' energy: -11.566
flat angles P-C4'-P energy: -7.741
tors. eta vs tors. theta energy: -4.600
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -156.907360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.907360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.759082 (E_RNA)
where:
Base-Base interactions energy: -99.371
where: short stacking energy: -32.106
Base-Backbone interact. energy: -0.121
local terms energy: -61.266375
where:
bonds (distance) C4'-P energy: -15.021
bonds (distance) P-C4' energy: -15.228
flat angles C4'-P-C4' energy: -15.239
flat angles P-C4'-P energy: -7.785
tors. eta vs tors. theta energy: -7.993
Dist. restrs. and SS energy: 3.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -131.996194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.996194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.145545 (E_RNA)
where:
Base-Base interactions energy: -88.162
where: short stacking energy: -32.932
Base-Backbone interact. energy: -0.674
local terms energy: -49.024372
where:
bonds (distance) C4'-P energy: -17.722
bonds (distance) P-C4' energy: -8.177
flat angles C4'-P-C4' energy: -8.476
flat angles P-C4'-P energy: -8.673
tors. eta vs tors. theta energy: -5.977
Dist. restrs. and SS energy: 5.149 (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: 2
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -87.615966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.615966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.527426 (E_RNA)
where:
Base-Base interactions energy: -48.231
where: short stacking energy: -17.683
Base-Backbone interact. energy: 0.719
local terms energy: -51.015622
where:
bonds (distance) C4'-P energy: -14.318
bonds (distance) P-C4' energy: -18.870
flat angles C4'-P-C4' energy: -12.622
flat angles P-C4'-P energy: -9.783
tors. eta vs tors. theta energy: 4.578
Dist. restrs. and SS energy: 10.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -219.749381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.749381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.071993 (E_RNA)
where:
Base-Base interactions energy: -142.182
where: short stacking energy: -68.631
Base-Backbone interact. energy: 0.363
local terms energy: -78.252451
where:
bonds (distance) C4'-P energy: -19.290
bonds (distance) P-C4' energy: -16.771
flat angles C4'-P-C4' energy: -14.551
flat angles P-C4'-P energy: -8.748
tors. eta vs tors. theta energy: -18.893
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -212.714953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.714953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.764845 (E_RNA)
where:
Base-Base interactions energy: -138.387
where: short stacking energy: -54.924
Base-Backbone interact. energy: -0.346
local terms energy: -77.032358
where:
bonds (distance) C4'-P energy: -16.531
bonds (distance) P-C4' energy: -16.506
flat angles C4'-P-C4' energy: -18.205
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -15.620
Dist. restrs. and SS energy: 3.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -179.255712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.255712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.315353 (E_RNA)
where:
Base-Base interactions energy: -124.047
where: short stacking energy: -47.284
Base-Backbone interact. energy: -0.183
local terms energy: -61.086119
where:
bonds (distance) C4'-P energy: -15.493
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -13.904
flat angles P-C4'-P energy: -3.822
tors. eta vs tors. theta energy: -11.110
Dist. restrs. and SS energy: 6.060 (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: 1
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -196.303086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.303086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.409489 (E_RNA)
where:
Base-Base interactions energy: -131.161
where: short stacking energy: -49.338
Base-Backbone interact. energy: -0.251
local terms energy: -65.182655
where:
bonds (distance) C4'-P energy: -16.517
bonds (distance) P-C4' energy: -17.752
flat angles C4'-P-C4' energy: -11.852
flat angles P-C4'-P energy: -8.584
tors. eta vs tors. theta energy: -10.478
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -156.233461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.233461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.674878 (E_RNA)
where:
Base-Base interactions energy: -106.925
where: short stacking energy: -40.543
Base-Backbone interact. energy: 0.170
local terms energy: -52.920233
where:
bonds (distance) C4'-P energy: -17.120
bonds (distance) P-C4' energy: -17.326
flat angles C4'-P-C4' energy: -7.088
flat angles P-C4'-P energy: -1.891
tors. eta vs tors. theta energy: -9.495
Dist. restrs. and SS energy: 3.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -174.551030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.551030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.745394 (E_RNA)
where:
Base-Base interactions energy: -109.334
where: short stacking energy: -46.372
Base-Backbone interact. energy: -0.174
local terms energy: -70.280613
where:
bonds (distance) C4'-P energy: -18.234
bonds (distance) P-C4' energy: -14.325
flat angles C4'-P-C4' energy: -10.917
flat angles P-C4'-P energy: -12.020
tors. eta vs tors. theta energy: -14.784
Dist. restrs. and SS energy: 5.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -139.451707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.451707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.917551 (E_RNA)
where:
Base-Base interactions energy: -99.205
where: short stacking energy: -32.971
Base-Backbone interact. energy: 0.551
local terms energy: -48.494077
where:
bonds (distance) C4'-P energy: -9.948
bonds (distance) P-C4' energy: -16.892
flat angles C4'-P-C4' energy: -11.121
flat angles P-C4'-P energy: -5.186
tors. eta vs tors. theta energy: -5.348
Dist. restrs. and SS energy: 6.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -115.364539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.364539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.624297 (E_RNA)
where:
Base-Base interactions energy: -73.607
where: short stacking energy: -32.529
Base-Backbone interact. energy: 1.735
local terms energy: -54.434518
where:
bonds (distance) C4'-P energy: -15.313
bonds (distance) P-C4' energy: -18.411
flat angles C4'-P-C4' energy: -7.298
flat angles P-C4'-P energy: -10.473
tors. eta vs tors. theta energy: -2.940
Dist. restrs. and SS energy: 7.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.682 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -224.979286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.979286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.199950 (E_RNA)
where:
Base-Base interactions energy: -149.936
where: short stacking energy: -61.112
Base-Backbone interact. energy: 1.048
local terms energy: -76.311938
where:
bonds (distance) C4'-P energy: -9.350
bonds (distance) P-C4' energy: -17.664
flat angles C4'-P-C4' energy: -16.866
flat angles P-C4'-P energy: -13.988
tors. eta vs tors. theta energy: -18.443
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: 26
Temperature: 0.964286
Total energy: -212.133523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.133523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.951709 (E_RNA)
where:
Base-Base interactions energy: -137.767
where: short stacking energy: -67.199
Base-Backbone interact. energy: -0.137
local terms energy: -79.085600
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -18.306
flat angles C4'-P-C4' energy: -16.752
flat angles P-C4'-P energy: -11.673
tors. eta vs tors. theta energy: -14.373
Dist. restrs. and SS energy: 2.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -203.435330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.435330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.659530 (E_RNA)
where:
Base-Base interactions energy: -136.262
where: short stacking energy: -53.240
Base-Backbone interact. energy: -0.166
local terms energy: -68.543588
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -12.476
flat angles P-C4'-P energy: -9.473
tors. eta vs tors. theta energy: -12.287
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -184.397302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.397302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.743829 (E_RNA)
where:
Base-Base interactions energy: -122.951
where: short stacking energy: -39.423
Base-Backbone interact. energy: -0.439
local terms energy: -65.726392
where:
bonds (distance) C4'-P energy: -16.455
bonds (distance) P-C4' energy: -16.973
flat angles C4'-P-C4' energy: -12.286
flat angles P-C4'-P energy: -9.931
tors. eta vs tors. theta energy: -10.082
Dist. restrs. and SS energy: 4.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -166.446013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.446013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.096649 (E_RNA)
where:
Base-Base interactions energy: -110.198
where: short stacking energy: -36.339
Base-Backbone interact. energy: 0.428
local terms energy: -60.326280
where:
bonds (distance) C4'-P energy: -9.603
bonds (distance) P-C4' energy: -16.198
flat angles C4'-P-C4' energy: -14.548
flat angles P-C4'-P energy: -9.392
tors. eta vs tors. theta energy: -10.585
Dist. restrs. and SS energy: 3.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -177.314117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.314117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.584875 (E_RNA)
where:
Base-Base interactions energy: -120.948
where: short stacking energy: -50.256
Base-Backbone interact. energy: -0.260
local terms energy: -62.286970
where:
bonds (distance) C4'-P energy: -6.644
bonds (distance) P-C4' energy: -19.148
flat angles C4'-P-C4' energy: -13.065
flat angles P-C4'-P energy: -12.518
tors. eta vs tors. theta energy: -10.913
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.910 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -156.385628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.385628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.415496 (E_RNA)
where:
Base-Base interactions energy: -95.226
where: short stacking energy: -33.846
Base-Backbone interact. energy: -0.540
local terms energy: -66.649714
where:
bonds (distance) C4'-P energy: -12.278
bonds (distance) P-C4' energy: -15.674
flat angles C4'-P-C4' energy: -17.427
flat angles P-C4'-P energy: -12.414
tors. eta vs tors. theta energy: -8.856
Dist. restrs. and SS energy: 6.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -101.616533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.616533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.424006 (E_RNA)
where:
Base-Base interactions energy: -70.094
where: short stacking energy: -23.521
Base-Backbone interact. energy: -0.029
local terms energy: -45.301770
where:
bonds (distance) C4'-P energy: -11.354
bonds (distance) P-C4' energy: -12.080
flat angles C4'-P-C4' energy: -9.935
flat angles P-C4'-P energy: -12.814
tors. eta vs tors. theta energy: 0.881
Dist. restrs. and SS energy: 13.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -231.542333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.542333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.229655 (E_RNA)
where:
Base-Base interactions energy: -151.553
where: short stacking energy: -67.762
Base-Backbone interact. energy: -0.054
local terms energy: -80.622037
where:
bonds (distance) C4'-P energy: -14.075
bonds (distance) P-C4' energy: -18.833
flat angles C4'-P-C4' energy: -19.193
flat angles P-C4'-P energy: -10.094
tors. eta vs tors. theta energy: -18.427
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: 2, replica: 8
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -214.375712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.375712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.112391 (E_RNA)
where:
Base-Base interactions energy: -140.116
where: short stacking energy: -61.065
Base-Backbone interact. energy: -0.311
local terms energy: -77.842197
where:
bonds (distance) C4'-P energy: -15.516
bonds (distance) P-C4' energy: -15.126
flat angles C4'-P-C4' energy: -17.978
flat angles P-C4'-P energy: -11.376
tors. eta vs tors. theta energy: -17.847
Dist. restrs. and SS energy: 2.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -216.553500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.553500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.755972 (E_RNA)
where:
Base-Base interactions energy: -142.086
where: short stacking energy: -58.523
Base-Backbone interact. energy: -0.307
local terms energy: -74.363103
where:
bonds (distance) C4'-P energy: -14.104
bonds (distance) P-C4' energy: -17.464
flat angles C4'-P-C4' energy: -16.151
flat angles P-C4'-P energy: -7.414
tors. eta vs tors. theta energy: -19.229
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -173.160392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.160392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.188613 (E_RNA)
where:
Base-Base interactions energy: -115.973
where: short stacking energy: -44.858
Base-Backbone interact. energy: -0.171
local terms energy: -61.044280
where:
bonds (distance) C4'-P energy: -7.373
bonds (distance) P-C4' energy: -21.567
flat angles C4'-P-C4' energy: -11.879
flat angles P-C4'-P energy: -6.477
tors. eta vs tors. theta energy: -13.749
Dist. restrs. and SS energy: 4.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -177.512435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.512435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.318360 (E_RNA)
where:
Base-Base interactions energy: -116.281
where: short stacking energy: -50.713
Base-Backbone interact. energy: -0.404
local terms energy: -65.633289
where:
bonds (distance) C4'-P energy: -9.341
bonds (distance) P-C4' energy: -15.695
flat angles C4'-P-C4' energy: -13.114
flat angles P-C4'-P energy: -14.335
tors. eta vs tors. theta energy: -13.148
Dist. restrs. and SS energy: 4.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -180.868800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.868800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.310950 (E_RNA)
where:
Base-Base interactions energy: -117.820
where: short stacking energy: -46.415
Base-Backbone interact. energy: -0.128
local terms energy: -66.684343
where:
bonds (distance) C4'-P energy: -16.358
bonds (distance) P-C4' energy: -15.204
flat angles C4'-P-C4' energy: -10.729
flat angles P-C4'-P energy: -13.313
tors. eta vs tors. theta energy: -11.080
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.322 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -142.266537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.266537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.487392 (E_RNA)
where:
Base-Base interactions energy: -85.492
where: short stacking energy: -36.589
Base-Backbone interact. energy: -0.491
local terms energy: -60.975507
where:
bonds (distance) C4'-P energy: -14.770
bonds (distance) P-C4' energy: -12.921
flat angles C4'-P-C4' energy: -11.255
flat angles P-C4'-P energy: -12.387
tors. eta vs tors. theta energy: -9.643
Dist. restrs. and SS energy: 4.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -111.338499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.338499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.801540 (E_RNA)
where:
Base-Base interactions energy: -64.974
where: short stacking energy: -25.729
Base-Backbone interact. energy: -0.449
local terms energy: -54.379295
where:
bonds (distance) C4'-P energy: -12.079
bonds (distance) P-C4' energy: -21.354
flat angles C4'-P-C4' energy: -11.641
flat angles P-C4'-P energy: -7.861
tors. eta vs tors. theta energy: -1.445
Dist. restrs. and SS energy: 8.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -223.538965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.538965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.751697 (E_RNA)
where:
Base-Base interactions energy: -144.838
where: short stacking energy: -61.833
Base-Backbone interact. energy: -0.271
local terms energy: -82.474905
where:
bonds (distance) C4'-P energy: -19.394
bonds (distance) P-C4' energy: -19.169
flat angles C4'-P-C4' energy: -14.572
flat angles P-C4'-P energy: -10.178
tors. eta vs tors. theta energy: -19.162
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -219.906066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.906066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.034431 (E_RNA)
where:
Base-Base interactions energy: -149.825
where: short stacking energy: -67.319
Base-Backbone interact. energy: -0.082
local terms energy: -72.431482
where:
bonds (distance) C4'-P energy: -10.139
bonds (distance) P-C4' energy: -18.404
flat angles C4'-P-C4' energy: -17.025
flat angles P-C4'-P energy: -11.941
tors. eta vs tors. theta energy: -14.922
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -220.177619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.177619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.177619 (E_RNA)
where:
Base-Base interactions energy: -147.568
where: short stacking energy: -60.001
Base-Backbone interact. energy: -0.236
local terms energy: -72.416491
where:
bonds (distance) C4'-P energy: -11.261
bonds (distance) P-C4' energy: -17.864
flat angles C4'-P-C4' energy: -14.669
flat angles P-C4'-P energy: -11.480
tors. eta vs tors. theta energy: -17.143
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -186.840916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.840916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.605573 (E_RNA)
where:
Base-Base interactions energy: -120.109
where: short stacking energy: -48.714
Base-Backbone interact. energy: -0.546
local terms energy: -71.950715
where:
bonds (distance) C4'-P energy: -15.594
bonds (distance) P-C4' energy: -13.246
flat angles C4'-P-C4' energy: -16.551
flat angles P-C4'-P energy: -10.095
tors. eta vs tors. theta energy: -16.465
Dist. restrs. and SS energy: 5.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -184.153371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.153371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.220672 (E_RNA)
where:
Base-Base interactions energy: -123.635
where: short stacking energy: -45.138
Base-Backbone interact. energy: -0.024
local terms energy: -60.944292
where:
bonds (distance) C4'-P energy: -8.172
bonds (distance) P-C4' energy: -14.834
flat angles C4'-P-C4' energy: -18.273
flat angles P-C4'-P energy: -10.784
tors. eta vs tors. theta energy: -8.882
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -173.236898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.236898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.389609 (E_RNA)
where:
Base-Base interactions energy: -115.525
where: short stacking energy: -44.902
Base-Backbone interact. energy: -0.343
local terms energy: -62.521538
where:
bonds (distance) C4'-P energy: -15.560
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -13.841
flat angles P-C4'-P energy: -5.407
tors. eta vs tors. theta energy: -9.947
Dist. restrs. and SS energy: 5.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -155.148590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.148590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.595087 (E_RNA)
where:
Base-Base interactions energy: -94.433
where: short stacking energy: -32.393
Base-Backbone interact. energy: -0.168
local terms energy: -64.092760
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -20.934
flat angles C4'-P-C4' energy: -14.707
flat angles P-C4'-P energy: -4.771
tors. eta vs tors. theta energy: -8.068
Dist. restrs. and SS energy: 3.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -132.724493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.724493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.722083 (E_RNA)
where:
Base-Base interactions energy: -94.225
where: short stacking energy: -30.558
Base-Backbone interact. energy: -0.079
local terms energy: -48.418269
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -16.761
flat angles C4'-P-C4' energy: -10.207
flat angles P-C4'-P energy: -3.192
tors. eta vs tors. theta energy: -4.031
Dist. restrs. and SS energy: 9.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -205.760809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.760809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.180145 (E_RNA)
where:
Base-Base interactions energy: -139.242
where: short stacking energy: -66.195
Base-Backbone interact. energy: -0.302
local terms energy: -71.705775
where:
bonds (distance) C4'-P energy: -12.363
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -14.593
flat angles P-C4'-P energy: -12.687
tors. eta vs tors. theta energy: -16.296
Dist. restrs. and SS energy: 3.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -220.680816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.680816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.228072 (E_RNA)
where:
Base-Base interactions energy: -150.943
where: short stacking energy: -67.407
Base-Backbone interact. energy: -0.143
local terms energy: -70.141881
where:
bonds (distance) C4'-P energy: -15.784
bonds (distance) P-C4' energy: -17.981
flat angles C4'-P-C4' energy: -15.902
flat angles P-C4'-P energy: -6.400
tors. eta vs tors. theta energy: -14.075
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -206.763182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.763182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.082833 (E_RNA)
where:
Base-Base interactions energy: -139.477
where: short stacking energy: -62.186
Base-Backbone interact. energy: 1.958
local terms energy: -72.415076
where:
bonds (distance) C4'-P energy: -15.131
bonds (distance) P-C4' energy: -15.506
flat angles C4'-P-C4' energy: -13.809
flat angles P-C4'-P energy: -9.768
tors. eta vs tors. theta energy: -18.201
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -193.296930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.296930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.223399 (E_RNA)
where:
Base-Base interactions energy: -130.048
where: short stacking energy: -49.380
Base-Backbone interact. energy: -0.227
local terms energy: -67.509943
where:
bonds (distance) C4'-P energy: -15.550
bonds (distance) P-C4' energy: -17.351
flat angles C4'-P-C4' energy: -14.923
flat angles P-C4'-P energy: -10.165
tors. eta vs tors. theta energy: -9.521
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.561 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -175.051447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.051447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.121876 (E_RNA)
where:
Base-Base interactions energy: -108.929
where: short stacking energy: -43.110
Base-Backbone interact. energy: -0.615
local terms energy: -69.577735
where:
bonds (distance) C4'-P energy: -12.607
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -13.772
flat angles P-C4'-P energy: -12.459
tors. eta vs tors. theta energy: -12.138
Dist. restrs. and SS energy: 4.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -160.430368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.430368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.285200 (E_RNA)
where:
Base-Base interactions energy: -107.558
where: short stacking energy: -33.289
Base-Backbone interact. energy: -0.352
local terms energy: -55.215359
where:
bonds (distance) C4'-P energy: -15.047
bonds (distance) P-C4' energy: -11.990
flat angles C4'-P-C4' energy: -14.001
flat angles P-C4'-P energy: -6.100
tors. eta vs tors. theta energy: -8.077
Dist. restrs. and SS energy: 1.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -152.148593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.148593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.722131 (E_RNA)
where:
Base-Base interactions energy: -94.501
where: short stacking energy: -43.219
Base-Backbone interact. energy: -0.314
local terms energy: -62.906442
where:
bonds (distance) C4'-P energy: -11.040
bonds (distance) P-C4' energy: -18.986
flat angles C4'-P-C4' energy: -16.126
flat angles P-C4'-P energy: -6.603
tors. eta vs tors. theta energy: -10.151
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: 2
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -151.829754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.829754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.793591 (E_RNA)
where:
Base-Base interactions energy: -102.193
where: short stacking energy: -38.979
Base-Backbone interact. energy: -0.059
local terms energy: -54.070745
where:
bonds (distance) C4'-P energy: -16.997
bonds (distance) P-C4' energy: -18.115
flat angles C4'-P-C4' energy: -9.017
flat angles P-C4'-P energy: -2.898
tors. eta vs tors. theta energy: -7.043
Dist. restrs. and SS energy: 3.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -219.413767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.413767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.571189 (E_RNA)
where:
Base-Base interactions energy: -151.224
where: short stacking energy: -57.575
Base-Backbone interact. energy: 0.997
local terms energy: -69.344179
where:
bonds (distance) C4'-P energy: -16.683
bonds (distance) P-C4' energy: -15.437
flat angles C4'-P-C4' energy: -12.671
flat angles P-C4'-P energy: -8.987
tors. eta vs tors. theta energy: -15.567
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -195.947319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.947319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.430518 (E_RNA)
where:
Base-Base interactions energy: -134.011
where: short stacking energy: -46.526
Base-Backbone interact. energy: -0.361
local terms energy: -63.232519
where:
bonds (distance) C4'-P energy: -13.084
bonds (distance) P-C4' energy: -15.455
flat angles C4'-P-C4' energy: -12.467
flat angles P-C4'-P energy: -8.992
tors. eta vs tors. theta energy: -13.236
Dist. restrs. and SS energy: 1.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -211.065527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.065527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.666475 (E_RNA)
where:
Base-Base interactions energy: -149.514
where: short stacking energy: -59.126
Base-Backbone interact. energy: -0.512
local terms energy: -61.780793
where:
bonds (distance) C4'-P energy: -14.733
bonds (distance) P-C4' energy: -12.106
flat angles C4'-P-C4' energy: -12.345
flat angles P-C4'-P energy: -10.858
tors. eta vs tors. theta energy: -11.738
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -217.041902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.041902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.888309 (E_RNA)
where:
Base-Base interactions energy: -140.275
where: short stacking energy: -66.630
Base-Backbone interact. energy: -0.251
local terms energy: -77.362236
where:
bonds (distance) C4'-P energy: -14.557
bonds (distance) P-C4' energy: -16.844
flat angles C4'-P-C4' energy: -17.768
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -16.298
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -190.887904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.887904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.935346 (E_RNA)
where:
Base-Base interactions energy: -124.668
where: short stacking energy: -50.350
Base-Backbone interact. energy: -0.096
local terms energy: -72.171693
where:
bonds (distance) C4'-P energy: -13.262
bonds (distance) P-C4' energy: -17.942
flat angles C4'-P-C4' energy: -12.303
flat angles P-C4'-P energy: -11.265
tors. eta vs tors. theta energy: -17.400
Dist. restrs. and SS energy: 6.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -150.943928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.943928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.833575 (E_RNA)
where:
Base-Base interactions energy: -104.477
where: short stacking energy: -34.848
Base-Backbone interact. energy: 2.115
local terms energy: -51.472098
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -9.410
flat angles C4'-P-C4' energy: -14.002
flat angles P-C4'-P energy: -5.088
tors. eta vs tors. theta energy: -5.389
Dist. restrs. and SS energy: 2.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -161.844305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.844305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.852331 (E_RNA)
where:
Base-Base interactions energy: -112.424
where: short stacking energy: -38.601
Base-Backbone interact. energy: -0.090
local terms energy: -53.338297
where:
bonds (distance) C4'-P energy: -17.288
bonds (distance) P-C4' energy: -11.092
flat angles C4'-P-C4' energy: -4.840
flat angles P-C4'-P energy: -9.370
tors. eta vs tors. theta energy: -10.748
Dist. restrs. and SS energy: 4.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -144.215582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.215582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.175112 (E_RNA)
where:
Base-Base interactions energy: -98.566
where: short stacking energy: -36.075
Base-Backbone interact. energy: -0.276
local terms energy: -51.333501
where:
bonds (distance) C4'-P energy: -9.620
bonds (distance) P-C4' energy: -13.786
flat angles C4'-P-C4' energy: -14.216
flat angles P-C4'-P energy: -6.412
tors. eta vs tors. theta energy: -7.300
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: 1, replica: 1
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -224.824929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.824929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.929639 (E_RNA)
where:
Base-Base interactions energy: -152.498
where: short stacking energy: -64.150
Base-Backbone interact. energy: -0.184
local terms energy: -72.247330
where:
bonds (distance) C4'-P energy: -13.507
bonds (distance) P-C4' energy: -14.697
flat angles C4'-P-C4' energy: -16.043
flat angles P-C4'-P energy: -11.242
tors. eta vs tors. theta energy: -16.758
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: 2, replica: 4
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -216.723287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.723287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.731769 (E_RNA)
where:
Base-Base interactions energy: -146.869
where: short stacking energy: -62.894
Base-Backbone interact. energy: 0.712
local terms energy: -72.224804
where:
bonds (distance) C4'-P energy: -17.569
bonds (distance) P-C4' energy: -16.340
flat angles C4'-P-C4' energy: -13.527
flat angles P-C4'-P energy: -6.513
tors. eta vs tors. theta energy: -18.276
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -203.957145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.957145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.404092 (E_RNA)
where:
Base-Base interactions energy: -128.310
where: short stacking energy: -55.985
Base-Backbone interact. energy: -0.009
local terms energy: -78.085254
where:
bonds (distance) C4'-P energy: -15.305
bonds (distance) P-C4' energy: -18.548
flat angles C4'-P-C4' energy: -15.695
flat angles P-C4'-P energy: -10.654
tors. eta vs tors. theta energy: -17.883
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -217.499072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.499072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.637022 (E_RNA)
where:
Base-Base interactions energy: -133.749
where: short stacking energy: -55.834
Base-Backbone interact. energy: -0.283
local terms energy: -83.604823
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -14.169
flat angles P-C4'-P energy: -14.355
tors. eta vs tors. theta energy: -16.626
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -188.541352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.541352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.207171 (E_RNA)
where:
Base-Base interactions energy: -128.485
where: short stacking energy: -55.395
Base-Backbone interact. energy: -0.055
local terms energy: -63.666748
where:
bonds (distance) C4'-P energy: -12.691
bonds (distance) P-C4' energy: -14.884
flat angles C4'-P-C4' energy: -13.851
flat angles P-C4'-P energy: -8.536
tors. eta vs tors. theta energy: -13.704
Dist. restrs. and SS energy: 3.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -167.576821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.576821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.333681 (E_RNA)
where:
Base-Base interactions energy: -112.791
where: short stacking energy: -38.630
Base-Backbone interact. energy: -0.223
local terms energy: -59.571995
where:
bonds (distance) C4'-P energy: -15.054
bonds (distance) P-C4' energy: -12.713
flat angles C4'-P-C4' energy: -9.022
flat angles P-C4'-P energy: -12.184
tors. eta vs tors. theta energy: -10.598
Dist. restrs. and SS energy: 3.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -145.209321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.209321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.191854 (E_RNA)
where:
Base-Base interactions energy: -100.782
where: short stacking energy: -25.147
Base-Backbone interact. energy: -0.371
local terms energy: -47.055872
where:
bonds (distance) C4'-P energy: -12.993
bonds (distance) P-C4' energy: -11.989
flat angles C4'-P-C4' energy: -7.330
flat angles P-C4'-P energy: -6.276
tors. eta vs tors. theta energy: -8.468
Dist. restrs. and SS energy: 2.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -138.747704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.747704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.738642 (E_RNA)
where:
Base-Base interactions energy: -94.684
where: short stacking energy: -28.829
Base-Backbone interact. energy: 0.399
local terms energy: -50.453549
where:
bonds (distance) C4'-P energy: -16.525
bonds (distance) P-C4' energy: -13.570
flat angles C4'-P-C4' energy: -12.583
flat angles P-C4'-P energy: -4.005
tors. eta vs tors. theta energy: -3.770
Dist. restrs. and SS energy: 5.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -225.223669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.223669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.436511 (E_RNA)
where:
Base-Base interactions energy: -147.396
where: short stacking energy: -67.862
Base-Backbone interact. energy: -0.297
local terms energy: -77.743927
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -16.412
flat angles C4'-P-C4' energy: -12.872
flat angles P-C4'-P energy: -15.330
tors. eta vs tors. theta energy: -15.625
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: 4
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -220.253681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.253681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.681706 (E_RNA)
where:
Base-Base interactions energy: -146.389
where: short stacking energy: -56.066
Base-Backbone interact. energy: -0.571
local terms energy: -73.721795
where:
bonds (distance) C4'-P energy: -15.564
bonds (distance) P-C4' energy: -14.439
flat angles C4'-P-C4' energy: -12.505
flat angles P-C4'-P energy: -12.654
tors. eta vs tors. theta energy: -18.560
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -215.555882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.555882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.941427 (E_RNA)
where:
Base-Base interactions energy: -137.473
where: short stacking energy: -55.615
Base-Backbone interact. energy: 0.478
local terms energy: -78.988635
where:
bonds (distance) C4'-P energy: -16.305
bonds (distance) P-C4' energy: -15.233
flat angles C4'-P-C4' energy: -18.673
flat angles P-C4'-P energy: -12.462
tors. eta vs tors. theta energy: -16.316
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -197.099677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.099677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.431673 (E_RNA)
where:
Base-Base interactions energy: -129.764
where: short stacking energy: -57.091
Base-Backbone interact. energy: 1.580
local terms energy: -72.247697
where:
bonds (distance) C4'-P energy: -18.272
bonds (distance) P-C4' energy: -18.306
flat angles C4'-P-C4' energy: -14.083
flat angles P-C4'-P energy: -8.004
tors. eta vs tors. theta energy: -13.583
Dist. restrs. and SS energy: 3.332 (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: 3
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -178.015783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.015783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.864914 (E_RNA)
where:
Base-Base interactions energy: -121.183
where: short stacking energy: -42.314
Base-Backbone interact. energy: -0.268
local terms energy: -62.561148
where:
bonds (distance) C4'-P energy: -16.609
bonds (distance) P-C4' energy: -13.774
flat angles C4'-P-C4' energy: -12.374
flat angles P-C4'-P energy: -9.045
tors. eta vs tors. theta energy: -10.758
Dist. restrs. and SS energy: 2.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -175.332251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.332251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.684651 (E_RNA)
where:
Base-Base interactions energy: -118.044
where: short stacking energy: -38.691
Base-Backbone interact. energy: 1.240
local terms energy: -60.881401
where:
bonds (distance) C4'-P energy: -12.704
bonds (distance) P-C4' energy: -13.247
flat angles C4'-P-C4' energy: -18.249
flat angles P-C4'-P energy: -9.832
tors. eta vs tors. theta energy: -6.850
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: 7, replica: 6
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -147.482971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.482971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.300511 (E_RNA)
where:
Base-Base interactions energy: -99.438
where: short stacking energy: -33.377
Base-Backbone interact. energy: -0.580
local terms energy: -50.370215
where:
bonds (distance) C4'-P energy: -12.931
bonds (distance) P-C4' energy: -14.106
flat angles C4'-P-C4' energy: -13.506
flat angles P-C4'-P energy: -6.937
tors. eta vs tors. theta energy: -2.891
Dist. restrs. and SS energy: 2.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -113.799372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.799372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.109960 (E_RNA)
where:
Base-Base interactions energy: -69.542
where: short stacking energy: -26.301
Base-Backbone interact. energy: -0.072
local terms energy: -50.495811
where:
bonds (distance) C4'-P energy: -12.238
bonds (distance) P-C4' energy: -16.331
flat angles C4'-P-C4' energy: -13.501
flat angles P-C4'-P energy: -6.216
tors. eta vs tors. theta energy: -2.209
Dist. restrs. and SS energy: 6.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -218.027727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.027727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.157354 (E_RNA)
where:
Base-Base interactions energy: -140.662
where: short stacking energy: -57.176
Base-Backbone interact. energy: 0.551
local terms energy: -78.046080
where:
bonds (distance) C4'-P energy: -13.673
bonds (distance) P-C4' energy: -14.935
flat angles C4'-P-C4' energy: -19.919
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -16.287
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -218.408278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.408278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.551608 (E_RNA)
where:
Base-Base interactions energy: -136.900
where: short stacking energy: -52.155
Base-Backbone interact. energy: -0.060
local terms energy: -82.221735
where:
bonds (distance) C4'-P energy: -18.823
bonds (distance) P-C4' energy: -14.893
flat angles C4'-P-C4' energy: -16.508
flat angles P-C4'-P energy: -15.431
tors. eta vs tors. theta energy: -16.567
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -231.552612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.552612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.150895 (E_RNA)
where:
Base-Base interactions energy: -152.398
where: short stacking energy: -62.436
Base-Backbone interact. energy: -0.406
local terms energy: -79.346754
where:
bonds (distance) C4'-P energy: -17.261
bonds (distance) P-C4' energy: -16.547
flat angles C4'-P-C4' energy: -14.851
flat angles P-C4'-P energy: -13.445
tors. eta vs tors. theta energy: -17.243
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: 4, replica: 3
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -188.277778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.277778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.698690 (E_RNA)
where:
Base-Base interactions energy: -121.445
where: short stacking energy: -46.781
Base-Backbone interact. energy: -0.316
local terms energy: -68.938006
where:
bonds (distance) C4'-P energy: -16.608
bonds (distance) P-C4' energy: -19.053
flat angles C4'-P-C4' energy: -11.951
flat angles P-C4'-P energy: -11.011
tors. eta vs tors. theta energy: -10.316
Dist. restrs. and SS energy: 2.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -177.082584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.082584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.806946 (E_RNA)
where:
Base-Base interactions energy: -122.219
where: short stacking energy: -52.683
Base-Backbone interact. energy: -0.255
local terms energy: -61.741761
where:
bonds (distance) C4'-P energy: -16.313
bonds (distance) P-C4' energy: -14.126
flat angles C4'-P-C4' energy: -13.622
flat angles P-C4'-P energy: -4.636
tors. eta vs tors. theta energy: -13.046
Dist. restrs. and SS energy: 6.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -154.023613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.023613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.462059 (E_RNA)
where:
Base-Base interactions energy: -98.233
where: short stacking energy: -32.978
Base-Backbone interact. energy: -0.091
local terms energy: -59.058779
where:
bonds (distance) C4'-P energy: -17.848
bonds (distance) P-C4' energy: -13.915
flat angles C4'-P-C4' energy: -11.484
flat angles P-C4'-P energy: -9.164
tors. eta vs tors. theta energy: -6.647
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -162.226728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.226728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.259627 (E_RNA)
where:
Base-Base interactions energy: -100.438
where: short stacking energy: -34.952
Base-Backbone interact. energy: 0.104
local terms energy: -64.924780
where:
bonds (distance) C4'-P energy: -12.642
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -10.168
flat angles P-C4'-P energy: -7.841
tors. eta vs tors. theta energy: -16.102
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -145.707467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.707467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.898129 (E_RNA)
where:
Base-Base interactions energy: -98.144
where: short stacking energy: -39.006
Base-Backbone interact. energy: -0.119
local terms energy: -51.472761
where:
bonds (distance) C4'-P energy: -9.589
bonds (distance) P-C4' energy: -10.285
flat angles C4'-P-C4' energy: -14.231
flat angles P-C4'-P energy: -10.439
tors. eta vs tors. theta energy: -6.929
Dist. restrs. and SS energy: 3.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -204.616316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.616316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.770363 (E_RNA)
where:
Base-Base interactions energy: -129.675
where: short stacking energy: -47.233
Base-Backbone interact. energy: 0.797
local terms energy: -75.891987
where:
bonds (distance) C4'-P energy: -16.623
bonds (distance) P-C4' energy: -18.192
flat angles C4'-P-C4' energy: -16.711
flat angles P-C4'-P energy: -14.347
tors. eta vs tors. theta energy: -10.019
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -232.612240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.612240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.945023 (E_RNA)
where:
Base-Base interactions energy: -150.749
where: short stacking energy: -65.290
Base-Backbone interact. energy: -0.110
local terms energy: -82.739728
where:
bonds (distance) C4'-P energy: -17.336
bonds (distance) P-C4' energy: -20.799
flat angles C4'-P-C4' energy: -16.753
flat angles P-C4'-P energy: -9.560
tors. eta vs tors. theta energy: -18.292
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -209.154235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.154235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.232238 (E_RNA)
where:
Base-Base interactions energy: -142.016
where: short stacking energy: -57.596
Base-Backbone interact. energy: -0.192
local terms energy: -67.060528
where:
bonds (distance) C4'-P energy: -13.271
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -11.528
flat angles P-C4'-P energy: -8.870
tors. eta vs tors. theta energy: -15.305
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -185.065028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.065028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.429630 (E_RNA)
where:
Base-Base interactions energy: -116.838
where: short stacking energy: -45.584
Base-Backbone interact. energy: -0.271
local terms energy: -72.320566
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -14.416
flat angles C4'-P-C4' energy: -19.456
flat angles P-C4'-P energy: -8.453
tors. eta vs tors. theta energy: -10.972
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: 5, replica: 8
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -190.664998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.664998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.225973 (E_RNA)
where:
Base-Base interactions energy: -121.134
where: short stacking energy: -39.912
Base-Backbone interact. energy: -0.101
local terms energy: -71.990975
where:
bonds (distance) C4'-P energy: -15.971
bonds (distance) P-C4' energy: -15.889
flat angles C4'-P-C4' energy: -14.109
flat angles P-C4'-P energy: -10.348
tors. eta vs tors. theta energy: -15.673
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -150.078767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.078767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.661197 (E_RNA)
where:
Base-Base interactions energy: -96.826
where: short stacking energy: -28.863
Base-Backbone interact. energy: 0.612
local terms energy: -60.737712
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -19.129
flat angles C4'-P-C4' energy: -12.567
flat angles P-C4'-P energy: -10.195
tors. eta vs tors. theta energy: -4.906
Dist. restrs. and SS energy: 3.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.291 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -191.799881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.799881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.965925 (E_RNA)
where:
Base-Base interactions energy: -127.889
where: short stacking energy: -51.702
Base-Backbone interact. energy: -0.458
local terms energy: -68.619436
where:
bonds (distance) C4'-P energy: -16.557
bonds (distance) P-C4' energy: -15.725
flat angles C4'-P-C4' energy: -8.890
flat angles P-C4'-P energy: -8.478
tors. eta vs tors. theta energy: -18.970
Dist. restrs. and SS energy: 5.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -143.615972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.615972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.524843 (E_RNA)
where:
Base-Base interactions energy: -100.260
where: short stacking energy: -32.188
Base-Backbone interact. energy: 0.173
local terms energy: -49.254544
where:
bonds (distance) C4'-P energy: -9.790
bonds (distance) P-C4' energy: -12.450
flat angles C4'-P-C4' energy: -12.244
flat angles P-C4'-P energy: -10.211
tors. eta vs tors. theta energy: -4.560
Dist. restrs. and SS energy: 2.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -208.900418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.900418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.281033 (E_RNA)
where:
Base-Base interactions energy: -144.849
where: short stacking energy: -53.910
Base-Backbone interact. energy: -0.366
local terms energy: -64.375272
where:
bonds (distance) C4'-P energy: -14.055
bonds (distance) P-C4' energy: -12.587
flat angles C4'-P-C4' energy: -17.539
flat angles P-C4'-P energy: -10.225
tors. eta vs tors. theta energy: -9.968
Dist. restrs. and SS energy: 0.381 (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: 4
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -222.819473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.819473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.064545 (E_RNA)
where:
Base-Base interactions energy: -149.452
where: short stacking energy: -66.105
Base-Backbone interact. energy: 4.952
local terms energy: -78.790885
where:
bonds (distance) C4'-P energy: -14.550
bonds (distance) P-C4' energy: -18.584
flat angles C4'-P-C4' energy: -16.329
flat angles P-C4'-P energy: -9.953
tors. eta vs tors. theta energy: -19.376
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -223.630290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.630290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.738285 (E_RNA)
where:
Base-Base interactions energy: -144.636
where: short stacking energy: -58.797
Base-Backbone interact. energy: -0.230
local terms energy: -79.546425
where:
bonds (distance) C4'-P energy: -18.653
bonds (distance) P-C4' energy: -16.095
flat angles C4'-P-C4' energy: -16.826
flat angles P-C4'-P energy: -11.102
tors. eta vs tors. theta energy: -16.869
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -203.229498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.229498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.614095 (E_RNA)
where:
Base-Base interactions energy: -133.483
where: short stacking energy: -59.576
Base-Backbone interact. energy: -0.063
local terms energy: -72.067980
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -15.937
flat angles C4'-P-C4' energy: -15.425
flat angles P-C4'-P energy: -6.096
tors. eta vs tors. theta energy: -17.262
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -184.875987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.875987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.843409 (E_RNA)
where:
Base-Base interactions energy: -121.679
where: short stacking energy: -53.689
Base-Backbone interact. energy: -0.177
local terms energy: -67.987677
where:
bonds (distance) C4'-P energy: -15.256
bonds (distance) P-C4' energy: -17.054
flat angles C4'-P-C4' energy: -12.856
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -11.611
Dist. restrs. and SS energy: 4.967 (S_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: -165.616248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.616248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.614263 (E_RNA)
where:
Base-Base interactions energy: -105.552
where: short stacking energy: -41.166
Base-Backbone interact. energy: -0.183
local terms energy: -62.878555
where:
bonds (distance) C4'-P energy: -14.384
bonds (distance) P-C4' energy: -15.196
flat angles C4'-P-C4' energy: -15.004
flat angles P-C4'-P energy: -9.289
tors. eta vs tors. theta energy: -9.005
Dist. restrs. and SS energy: 2.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -134.351691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.351691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.495636 (E_RNA)
where:
Base-Base interactions energy: -93.117
where: short stacking energy: -29.530
Base-Backbone interact. energy: -0.590
local terms energy: -44.789235
where:
bonds (distance) C4'-P energy: -16.657
bonds (distance) P-C4' energy: -10.958
flat angles C4'-P-C4' energy: -5.624
flat angles P-C4'-P energy: -10.159
tors. eta vs tors. theta energy: -1.392
Dist. restrs. and SS energy: 4.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -118.400581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.400581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.777710 (E_RNA)
where:
Base-Base interactions energy: -77.857
where: short stacking energy: -28.728
Base-Backbone interact. energy: -0.288
local terms energy: -48.106186
where:
bonds (distance) C4'-P energy: -9.470
bonds (distance) P-C4' energy: -19.507
flat angles C4'-P-C4' energy: -11.177
flat angles P-C4'-P energy: -5.751
tors. eta vs tors. theta energy: -2.202
Dist. restrs. and SS energy: 7.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -217.943372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.943372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.723248 (E_RNA)
where:
Base-Base interactions energy: -144.774
where: short stacking energy: -59.138
Base-Backbone interact. energy: -0.258
local terms energy: -73.690962
where:
bonds (distance) C4'-P energy: -15.079
bonds (distance) P-C4' energy: -18.724
flat angles C4'-P-C4' energy: -15.535
flat angles P-C4'-P energy: -11.883
tors. eta vs tors. theta energy: -12.469
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: 2, replica: 4
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -212.808929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.808929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.109239 (E_RNA)
where:
Base-Base interactions energy: -142.401
where: short stacking energy: -60.198
Base-Backbone interact. energy: -0.333
local terms energy: -71.237831
where:
bonds (distance) C4'-P energy: -16.644
bonds (distance) P-C4' energy: -13.864
flat angles C4'-P-C4' energy: -13.545
flat angles P-C4'-P energy: -12.842
tors. eta vs tors. theta energy: -14.342
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -219.213657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.213657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.415481 (E_RNA)
where:
Base-Base interactions energy: -139.976
where: short stacking energy: -58.161
Base-Backbone interact. energy: -0.271
local terms energy: -79.168410
where:
bonds (distance) C4'-P energy: -13.396
bonds (distance) P-C4' energy: -17.928
flat angles C4'-P-C4' energy: -18.808
flat angles P-C4'-P energy: -10.597
tors. eta vs tors. theta energy: -18.438
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -195.834838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.834838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.176383 (E_RNA)
where:
Base-Base interactions energy: -137.309
where: short stacking energy: -54.086
Base-Backbone interact. energy: 1.192
local terms energy: -62.059434
where:
bonds (distance) C4'-P energy: -13.191
bonds (distance) P-C4' energy: -10.804
flat angles C4'-P-C4' energy: -12.808
flat angles P-C4'-P energy: -8.761
tors. eta vs tors. theta energy: -16.496
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: 5, replica: 3
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -176.358082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.358082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.819654 (E_RNA)
where:
Base-Base interactions energy: -123.584
where: short stacking energy: -47.251
Base-Backbone interact. energy: -0.232
local terms energy: -58.003150
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -12.353
flat angles C4'-P-C4' energy: -11.798
flat angles P-C4'-P energy: -5.414
tors. eta vs tors. theta energy: -14.352
Dist. restrs. and SS energy: 5.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -175.768888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.768888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.703036 (E_RNA)
where:
Base-Base interactions energy: -106.203
where: short stacking energy: -36.186
Base-Backbone interact. energy: -0.102
local terms energy: -72.397817
where:
bonds (distance) C4'-P energy: -18.929
bonds (distance) P-C4' energy: -19.651
flat angles C4'-P-C4' energy: -16.095
flat angles P-C4'-P energy: -8.936
tors. eta vs tors. theta energy: -8.787
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: 7, replica: 5
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -122.725312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.725312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.529952 (E_RNA)
where:
Base-Base interactions energy: -80.520
where: short stacking energy: -31.348
Base-Backbone interact. energy: -0.431
local terms energy: -47.516956
where:
bonds (distance) C4'-P energy: -12.757
bonds (distance) P-C4' energy: -10.400
flat angles C4'-P-C4' energy: -10.862
flat angles P-C4'-P energy: -5.671
tors. eta vs tors. theta energy: -7.827
Dist. restrs. and SS energy: 3.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -129.594441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.594441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.635024 (E_RNA)
where:
Base-Base interactions energy: -80.052
where: short stacking energy: -21.418
Base-Backbone interact. energy: 0.590
local terms energy: -55.172557
where:
bonds (distance) C4'-P energy: -14.731
bonds (distance) P-C4' energy: -9.944
flat angles C4'-P-C4' energy: -17.301
flat angles P-C4'-P energy: -11.674
tors. eta vs tors. theta energy: -1.521
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: 1, replica: 7
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -218.065686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.065686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.355702 (E_RNA)
where:
Base-Base interactions energy: -138.293
where: short stacking energy: -56.848
Base-Backbone interact. energy: -0.629
local terms energy: -80.416246
where:
bonds (distance) C4'-P energy: -14.178
bonds (distance) P-C4' energy: -21.773
flat angles C4'-P-C4' energy: -16.601
flat angles P-C4'-P energy: -14.882
tors. eta vs tors. theta energy: -12.982
Dist. restrs. and SS energy: 0.290 (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: 4
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -223.276880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.276880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.098318 (E_RNA)
where:
Base-Base interactions energy: -150.989
where: short stacking energy: -62.148
Base-Backbone interact. energy: -0.528
local terms energy: -72.580730
where:
bonds (distance) C4'-P energy: -9.861
bonds (distance) P-C4' energy: -21.296
flat angles C4'-P-C4' energy: -14.417
flat angles P-C4'-P energy: -12.469
tors. eta vs tors. theta energy: -14.537
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -222.907504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.907504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.687370 (E_RNA)
where:
Base-Base interactions energy: -145.616
where: short stacking energy: -59.270
Base-Backbone interact. energy: -0.233
local terms energy: -77.838582
where:
bonds (distance) C4'-P energy: -13.997
bonds (distance) P-C4' energy: -14.440
flat angles C4'-P-C4' energy: -15.974
flat angles P-C4'-P energy: -13.496
tors. eta vs tors. theta energy: -19.931
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: 4, replica: 3
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -182.483687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.483687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.623446 (E_RNA)
where:
Base-Base interactions energy: -114.782
where: short stacking energy: -40.490
Base-Backbone interact. energy: -0.129
local terms energy: -69.713166
where:
bonds (distance) C4'-P energy: -13.529
bonds (distance) P-C4' energy: -16.202
flat angles C4'-P-C4' energy: -15.939
flat angles P-C4'-P energy: -11.367
tors. eta vs tors. theta energy: -12.676
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -193.410592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.410592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.989530 (E_RNA)
where:
Base-Base interactions energy: -128.444
where: short stacking energy: -55.237
Base-Backbone interact. energy: -0.102
local terms energy: -66.806886
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -14.114
flat angles C4'-P-C4' energy: -16.257
flat angles P-C4'-P energy: -5.352
tors. eta vs tors. theta energy: -14.949
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -181.702942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.702942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.692410 (E_RNA)
where:
Base-Base interactions energy: -123.466
where: short stacking energy: -59.915
Base-Backbone interact. energy: -0.175
local terms energy: -61.050648
where:
bonds (distance) C4'-P energy: -12.161
bonds (distance) P-C4' energy: -5.694
flat angles C4'-P-C4' energy: -15.185
flat angles P-C4'-P energy: -9.317
tors. eta vs tors. theta energy: -18.693
Dist. restrs. and SS energy: 2.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -153.554086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.554086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.995881 (E_RNA)
where:
Base-Base interactions energy: -103.648
where: short stacking energy: -42.185
Base-Backbone interact. energy: -0.027
local terms energy: -53.741722
where:
bonds (distance) C4'-P energy: -13.353
bonds (distance) P-C4' energy: -18.494
flat angles C4'-P-C4' energy: -10.396
flat angles P-C4'-P energy: -1.741
tors. eta vs tors. theta energy: -9.757
Dist. restrs. and SS energy: 3.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -96.755419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.755419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.649065 (E_RNA)
where:
Base-Base interactions energy: -60.547
where: short stacking energy: -23.874
Base-Backbone interact. energy: -0.536
local terms energy: -44.565279
where:
bonds (distance) C4'-P energy: -12.468
bonds (distance) P-C4' energy: -17.024
flat angles C4'-P-C4' energy: -10.319
flat angles P-C4'-P energy: -4.657
tors. eta vs tors. theta energy: -0.098
Dist. restrs. and SS energy: 8.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -225.425006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.425006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.850639 (E_RNA)
where:
Base-Base interactions energy: -148.933
where: short stacking energy: -61.500
Base-Backbone interact. energy: -0.286
local terms energy: -76.631634
where:
bonds (distance) C4'-P energy: -17.163
bonds (distance) P-C4' energy: -17.589
flat angles C4'-P-C4' energy: -14.227
flat angles P-C4'-P energy: -12.334
tors. eta vs tors. theta energy: -15.319
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: 2, replica: 7
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -214.480874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.480874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.926612 (E_RNA)
where:
Base-Base interactions energy: -144.813
where: short stacking energy: -61.116
Base-Backbone interact. energy: -0.339
local terms energy: -70.775036
where:
bonds (distance) C4'-P energy: -14.981
bonds (distance) P-C4' energy: -17.539
flat angles C4'-P-C4' energy: -14.260
flat angles P-C4'-P energy: -5.761
tors. eta vs tors. theta energy: -18.233
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -214.178941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.178941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.476006 (E_RNA)
where:
Base-Base interactions energy: -139.516
where: short stacking energy: -62.202
Base-Backbone interact. energy: -0.248
local terms energy: -74.711938
where:
bonds (distance) C4'-P energy: -13.696
bonds (distance) P-C4' energy: -15.187
flat angles C4'-P-C4' energy: -15.237
flat angles P-C4'-P energy: -15.837
tors. eta vs tors. theta energy: -14.755
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: 4, replica: 3
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -174.388364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.388364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.160276 (E_RNA)
where:
Base-Base interactions energy: -109.420
where: short stacking energy: -52.097
Base-Backbone interact. energy: -1.007
local terms energy: -71.733108
where:
bonds (distance) C4'-P energy: -14.951
bonds (distance) P-C4' energy: -13.627
flat angles C4'-P-C4' energy: -16.562
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: -15.397
Dist. restrs. and SS energy: 7.772 (S_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: 38
Temperature: 1.157143
Total energy: -185.977809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.977809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.267367 (E_RNA)
where:
Base-Base interactions energy: -124.979
where: short stacking energy: -44.961
Base-Backbone interact. energy: -0.133
local terms energy: -62.450818
where:
bonds (distance) C4'-P energy: -13.950
bonds (distance) P-C4' energy: -11.824
flat angles C4'-P-C4' energy: -13.949
flat angles P-C4'-P energy: -7.745
tors. eta vs tors. theta energy: -14.982
Dist. restrs. and SS energy: 1.290 (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: 2
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -156.698172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.698172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.384645 (E_RNA)
where:
Base-Base interactions energy: -99.378
where: short stacking energy: -38.106
Base-Backbone interact. energy: -0.104
local terms energy: -62.902518
where:
bonds (distance) C4'-P energy: -18.864
bonds (distance) P-C4' energy: -16.732
flat angles C4'-P-C4' energy: -5.163
flat angles P-C4'-P energy: -10.784
tors. eta vs tors. theta energy: -11.359
Dist. restrs. and SS energy: 5.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -144.616508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.616508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.686528 (E_RNA)
where:
Base-Base interactions energy: -90.246
where: short stacking energy: -33.281
Base-Backbone interact. energy: 0.093
local terms energy: -59.345608
where:
bonds (distance) C4'-P energy: -11.573
bonds (distance) P-C4' energy: -15.564
flat angles C4'-P-C4' energy: -16.879
flat angles P-C4'-P energy: -9.484
tors. eta vs tors. theta energy: -5.847
Dist. restrs. and SS energy: 4.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -148.652625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.652625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.991183 (E_RNA)
where:
Base-Base interactions energy: -101.538
where: short stacking energy: -32.519
Base-Backbone interact. energy: -0.258
local terms energy: -49.195026
where:
bonds (distance) C4'-P energy: -14.959
bonds (distance) P-C4' energy: -10.276
flat angles C4'-P-C4' energy: -13.998
flat angles P-C4'-P energy: -5.758
tors. eta vs tors. theta energy: -4.205
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -229.469842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.469842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.699486 (E_RNA)
where:
Base-Base interactions energy: -154.389
where: short stacking energy: -64.519
Base-Backbone interact. energy: -1.254
local terms energy: -74.263986
where:
bonds (distance) C4'-P energy: -15.841
bonds (distance) P-C4' energy: -16.830
flat angles C4'-P-C4' energy: -13.938
flat angles P-C4'-P energy: -11.596
tors. eta vs tors. theta energy: -16.059
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -215.137631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.137631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.227797 (E_RNA)
where:
Base-Base interactions energy: -135.520
where: short stacking energy: -53.070
Base-Backbone interact. energy: -0.310
local terms energy: -80.397549
where:
bonds (distance) C4'-P energy: -18.339
bonds (distance) P-C4' energy: -17.183
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -11.073
tors. eta vs tors. theta energy: -17.950
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -227.554811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.554811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.591312 (E_RNA)
where:
Base-Base interactions energy: -148.850
where: short stacking energy: -55.749
Base-Backbone interact. energy: 0.295
local terms energy: -79.435045
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -17.597
flat angles C4'-P-C4' energy: -15.148
flat angles P-C4'-P energy: -14.428
tors. eta vs tors. theta energy: -16.760
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -186.319382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.319382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.203732 (E_RNA)
where:
Base-Base interactions energy: -128.938
where: short stacking energy: -53.731
Base-Backbone interact. energy: 0.301
local terms energy: -64.566566
where:
bonds (distance) C4'-P energy: -14.479
bonds (distance) P-C4' energy: -11.813
flat angles C4'-P-C4' energy: -15.821
flat angles P-C4'-P energy: -7.690
tors. eta vs tors. theta energy: -14.763
Dist. restrs. and SS energy: 6.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -178.139954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.139954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.246961 (E_RNA)
where:
Base-Base interactions energy: -115.649
where: short stacking energy: -44.254
Base-Backbone interact. energy: -0.213
local terms energy: -65.384490
where:
bonds (distance) C4'-P energy: -13.588
bonds (distance) P-C4' energy: -16.235
flat angles C4'-P-C4' energy: -13.315
flat angles P-C4'-P energy: -9.861
tors. eta vs tors. theta energy: -12.385
Dist. restrs. and SS energy: 3.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -148.666877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.666877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.894261 (E_RNA)
where:
Base-Base interactions energy: -105.231
where: short stacking energy: -35.376
Base-Backbone interact. energy: 0.382
local terms energy: -47.182365
where:
bonds (distance) C4'-P energy: -12.533
bonds (distance) P-C4' energy: -9.088
flat angles C4'-P-C4' energy: -8.926
flat angles P-C4'-P energy: -12.044
tors. eta vs tors. theta energy: -4.591
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -138.113229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.113229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.206463 (E_RNA)
where:
Base-Base interactions energy: -86.965
where: short stacking energy: -25.780
Base-Backbone interact. energy: -0.210
local terms energy: -53.031357
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -15.732
flat angles C4'-P-C4' energy: -11.147
flat angles P-C4'-P energy: -6.053
tors. eta vs tors. theta energy: -4.876
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: 8, replica: 6
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -145.545891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.545891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.925751 (E_RNA)
where:
Base-Base interactions energy: -96.026
where: short stacking energy: -39.224
Base-Backbone interact. energy: -0.246
local terms energy: -49.653145
where:
bonds (distance) C4'-P energy: -7.165
bonds (distance) P-C4' energy: -19.667
flat angles C4'-P-C4' energy: -12.685
flat angles P-C4'-P energy: -3.375
tors. eta vs tors. theta energy: -6.762
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: 1, replica: 4
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -231.688255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.688255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.093392 (E_RNA)
where:
Base-Base interactions energy: -150.790
where: short stacking energy: -61.555
Base-Backbone interact. energy: -1.076
local terms energy: -80.877164
where:
bonds (distance) C4'-P energy: -16.902
bonds (distance) P-C4' energy: -17.566
flat angles C4'-P-C4' energy: -15.045
flat angles P-C4'-P energy: -16.205
tors. eta vs tors. theta energy: -15.159
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -202.851737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.851737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.776711 (E_RNA)
where:
Base-Base interactions energy: -136.818
where: short stacking energy: -55.778
Base-Backbone interact. energy: -0.122
local terms energy: -68.762466
where:
bonds (distance) C4'-P energy: -14.370
bonds (distance) P-C4' energy: -17.466
flat angles C4'-P-C4' energy: -11.249
flat angles P-C4'-P energy: -13.688
tors. eta vs tors. theta energy: -11.989
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -221.908743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.908743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.094781 (E_RNA)
where:
Base-Base interactions energy: -138.909
where: short stacking energy: -55.679
Base-Backbone interact. energy: -0.491
local terms energy: -82.846674
where:
bonds (distance) C4'-P energy: -17.117
bonds (distance) P-C4' energy: -20.756
flat angles C4'-P-C4' energy: -17.018
flat angles P-C4'-P energy: -11.700
tors. eta vs tors. theta energy: -16.256
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -186.805843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.805843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.145968 (E_RNA)
where:
Base-Base interactions energy: -118.821
where: short stacking energy: -47.378
Base-Backbone interact. energy: -0.937
local terms energy: -72.388342
where:
bonds (distance) C4'-P energy: -13.448
bonds (distance) P-C4' energy: -19.460
flat angles C4'-P-C4' energy: -15.809
flat angles P-C4'-P energy: -9.209
tors. eta vs tors. theta energy: -14.463
Dist. restrs. and SS energy: 5.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -162.184095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.184095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.220294 (E_RNA)
where:
Base-Base interactions energy: -114.070
where: short stacking energy: -44.195
Base-Backbone interact. energy: -0.386
local terms energy: -50.520723
where:
bonds (distance) C4'-P energy: -11.933
bonds (distance) P-C4' energy: -14.928
flat angles C4'-P-C4' energy: -12.233
flat angles P-C4'-P energy: -2.270
tors. eta vs tors. theta energy: -9.157
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -156.012950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.012950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.567124 (E_RNA)
where:
Base-Base interactions energy: -96.608
where: short stacking energy: -38.597
Base-Backbone interact. energy: -0.104
local terms energy: -67.855334
where:
bonds (distance) C4'-P energy: -14.795
bonds (distance) P-C4' energy: -15.379
flat angles C4'-P-C4' energy: -17.808
flat angles P-C4'-P energy: -11.006
tors. eta vs tors. theta energy: -8.867
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: 7, replica: 6
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -118.716568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.716568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.070023 (E_RNA)
where:
Base-Base interactions energy: -78.625
where: short stacking energy: -22.422
Base-Backbone interact. energy: -0.743
local terms energy: -45.701427
where:
bonds (distance) C4'-P energy: -12.515
bonds (distance) P-C4' energy: -16.247
flat angles C4'-P-C4' energy: -13.940
flat angles P-C4'-P energy: -3.351
tors. eta vs tors. theta energy: 0.352
Dist. restrs. and SS energy: 6.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -162.164549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.164549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.105633 (E_RNA)
where:
Base-Base interactions energy: -110.118
where: short stacking energy: -39.472
Base-Backbone interact. energy: 2.121
local terms energy: -58.108603
where:
bonds (distance) C4'-P energy: -14.981
bonds (distance) P-C4' energy: -17.506
flat angles C4'-P-C4' energy: -11.066
flat angles P-C4'-P energy: -9.467
tors. eta vs tors. theta energy: -5.089
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: 4
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -236.903787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.903787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.937107 (E_RNA)
where:
Base-Base interactions energy: -152.877
where: short stacking energy: -68.231
Base-Backbone interact. energy: -0.630
local terms energy: -83.719260
where:
bonds (distance) C4'-P energy: -17.589
bonds (distance) P-C4' energy: -14.888
flat angles C4'-P-C4' energy: -18.312
flat angles P-C4'-P energy: -15.576
tors. eta vs tors. theta energy: -17.355
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -230.964720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.964720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.052107 (E_RNA)
where:
Base-Base interactions energy: -151.597
where: short stacking energy: -58.722
Base-Backbone interact. energy: -0.546
local terms energy: -79.014976
where:
bonds (distance) C4'-P energy: -17.026
bonds (distance) P-C4' energy: -15.684
flat angles C4'-P-C4' energy: -16.507
flat angles P-C4'-P energy: -15.005
tors. eta vs tors. theta energy: -14.793
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -207.494340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.494340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.153118 (E_RNA)
where:
Base-Base interactions energy: -145.390
where: short stacking energy: -61.256
Base-Backbone interact. energy: 1.047
local terms energy: -65.064681
where:
bonds (distance) C4'-P energy: -14.244
bonds (distance) P-C4' energy: -14.066
flat angles C4'-P-C4' energy: -14.573
flat angles P-C4'-P energy: -6.509
tors. eta vs tors. theta energy: -15.673
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -197.507687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.507687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.614110 (E_RNA)
where:
Base-Base interactions energy: -128.037
where: short stacking energy: -46.353
Base-Backbone interact. energy: -0.044
local terms energy: -74.533281
where:
bonds (distance) C4'-P energy: -16.558
bonds (distance) P-C4' energy: -15.005
flat angles C4'-P-C4' energy: -15.174
flat angles P-C4'-P energy: -12.043
tors. eta vs tors. theta energy: -15.754
Dist. restrs. and SS energy: 5.106 (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: 5
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -167.476006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.476006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.943980 (E_RNA)
where:
Base-Base interactions energy: -109.800
where: short stacking energy: -42.553
Base-Backbone interact. energy: -0.248
local terms energy: -59.867641
where:
bonds (distance) C4'-P energy: -18.480
bonds (distance) P-C4' energy: -14.391
flat angles C4'-P-C4' energy: -10.733
flat angles P-C4'-P energy: -9.639
tors. eta vs tors. theta energy: -6.625
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -159.237429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.237429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.924316 (E_RNA)
where:
Base-Base interactions energy: -110.447
where: short stacking energy: -50.922
Base-Backbone interact. energy: -0.232
local terms energy: -58.245744
where:
bonds (distance) C4'-P energy: -10.469
bonds (distance) P-C4' energy: -18.389
flat angles C4'-P-C4' energy: -17.592
flat angles P-C4'-P energy: -3.899
tors. eta vs tors. theta energy: -7.897
Dist. restrs. and SS energy: 9.687 (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: 6
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -133.745513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.745513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.687284 (E_RNA)
where:
Base-Base interactions energy: -94.948
where: short stacking energy: -31.586
Base-Backbone interact. energy: -0.352
local terms energy: -41.387323
where:
bonds (distance) C4'-P energy: -8.576
bonds (distance) P-C4' energy: -15.965
flat angles C4'-P-C4' energy: -6.871
flat angles P-C4'-P energy: -10.074
tors. eta vs tors. theta energy: 0.099
Dist. restrs. and SS energy: 2.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -164.140498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.140498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.529550 (E_RNA)
where:
Base-Base interactions energy: -104.585
where: short stacking energy: -47.914
Base-Backbone interact. energy: -0.186
local terms energy: -63.584132
where:
bonds (distance) C4'-P energy: -14.745
bonds (distance) P-C4' energy: -15.127
flat angles C4'-P-C4' energy: -15.927
flat angles P-C4'-P energy: -3.800
tors. eta vs tors. theta energy: -13.985
Dist. restrs. and SS energy: 3.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -237.286351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.286351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.409446 (E_RNA)
where:
Base-Base interactions energy: -152.201
where: short stacking energy: -63.308
Base-Backbone interact. energy: -0.475
local terms energy: -84.733523
where:
bonds (distance) C4'-P energy: -16.139
bonds (distance) P-C4' energy: -17.216
flat angles C4'-P-C4' energy: -18.244
flat angles P-C4'-P energy: -14.906
tors. eta vs tors. theta energy: -18.228
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: 1
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -216.917835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.917835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.281830 (E_RNA)
where:
Base-Base interactions energy: -140.191
where: short stacking energy: -57.802
Base-Backbone interact. energy: -0.076
local terms energy: -77.015199
where:
bonds (distance) C4'-P energy: -14.625
bonds (distance) P-C4' energy: -17.591
flat angles C4'-P-C4' energy: -17.622
flat angles P-C4'-P energy: -9.639
tors. eta vs tors. theta energy: -17.538
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: 3
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -198.075874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.075874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.145970 (E_RNA)
where:
Base-Base interactions energy: -133.590
where: short stacking energy: -46.710
Base-Backbone interact. energy: -0.056
local terms energy: -68.499923
where:
bonds (distance) C4'-P energy: -11.445
bonds (distance) P-C4' energy: -16.426
flat angles C4'-P-C4' energy: -12.499
flat angles P-C4'-P energy: -12.520
tors. eta vs tors. theta energy: -15.610
Dist. restrs. and SS energy: 4.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -205.605849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.605849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.639612 (E_RNA)
where:
Base-Base interactions energy: -138.241
where: short stacking energy: -53.700
Base-Backbone interact. energy: -0.344
local terms energy: -67.346777
where:
bonds (distance) C4'-P energy: -12.853
bonds (distance) P-C4' energy: -15.900
flat angles C4'-P-C4' energy: -9.087
flat angles P-C4'-P energy: -12.144
tors. eta vs tors. theta energy: -17.363
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -174.298759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.298759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.484286 (E_RNA)
where:
Base-Base interactions energy: -118.140
where: short stacking energy: -47.824
Base-Backbone interact. energy: -0.209
local terms energy: -62.134949
where:
bonds (distance) C4'-P energy: -12.905
bonds (distance) P-C4' energy: -14.292
flat angles C4'-P-C4' energy: -14.765
flat angles P-C4'-P energy: -7.242
tors. eta vs tors. theta energy: -12.931
Dist. restrs. and SS energy: 6.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -172.885947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.885947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.135610 (E_RNA)
where:
Base-Base interactions energy: -108.471
where: short stacking energy: -36.772
Base-Backbone interact. energy: -0.302
local terms energy: -64.363104
where:
bonds (distance) C4'-P energy: -16.496
bonds (distance) P-C4' energy: -15.204
flat angles C4'-P-C4' energy: -11.328
flat angles P-C4'-P energy: -9.242
tors. eta vs tors. theta energy: -12.094
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: 7, replica: 2
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -154.292554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.292554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.409216 (E_RNA)
where:
Base-Base interactions energy: -101.957
where: short stacking energy: -37.487
Base-Backbone interact. energy: -0.047
local terms energy: -56.405209
where:
bonds (distance) C4'-P energy: -10.107
bonds (distance) P-C4' energy: -14.516
flat angles C4'-P-C4' energy: -12.372
flat angles P-C4'-P energy: -6.856
tors. eta vs tors. theta energy: -12.554
Dist. restrs. and SS energy: 4.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -124.366973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.366973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.654549 (E_RNA)
where:
Base-Base interactions energy: -71.140
where: short stacking energy: -26.183
Base-Backbone interact. energy: -0.198
local terms energy: -58.316495
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -15.548
flat angles C4'-P-C4' energy: -12.828
flat angles P-C4'-P energy: -10.963
tors. eta vs tors. theta energy: -2.097
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: 1, replica: 4
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -239.169766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.169766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.506374 (E_RNA)
where:
Base-Base interactions energy: -147.757
where: short stacking energy: -61.788
Base-Backbone interact. energy: -0.688
local terms energy: -91.061487
where:
bonds (distance) C4'-P energy: -18.412
bonds (distance) P-C4' energy: -19.726
flat angles C4'-P-C4' energy: -20.397
flat angles P-C4'-P energy: -14.003
tors. eta vs tors. theta energy: -18.523
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -222.226777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.226777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.445499 (E_RNA)
where:
Base-Base interactions energy: -149.181
where: short stacking energy: -56.635
Base-Backbone interact. energy: -0.611
local terms energy: -72.974850
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -14.970
flat angles C4'-P-C4' energy: -17.940
flat angles P-C4'-P energy: -12.446
tors. eta vs tors. theta energy: -12.397
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -189.278154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.278154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.652982 (E_RNA)
where:
Base-Base interactions energy: -128.605
where: short stacking energy: -44.501
Base-Backbone interact. energy: -0.137
local terms energy: -67.911548
where:
bonds (distance) C4'-P energy: -14.354
bonds (distance) P-C4' energy: -14.867
flat angles C4'-P-C4' energy: -17.917
flat angles P-C4'-P energy: -7.812
tors. eta vs tors. theta energy: -12.962
Dist. restrs. and SS energy: 7.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -213.023704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.023704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.105056 (E_RNA)
where:
Base-Base interactions energy: -141.250
where: short stacking energy: -58.882
Base-Backbone interact. energy: 0.086
local terms energy: -73.124299
where:
bonds (distance) C4'-P energy: -18.368
bonds (distance) P-C4' energy: -12.447
flat angles C4'-P-C4' energy: -15.575
flat angles P-C4'-P energy: -7.711
tors. eta vs tors. theta energy: -19.022
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -152.230535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.230535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.653197 (E_RNA)
where:
Base-Base interactions energy: -100.530
where: short stacking energy: -48.462
Base-Backbone interact. energy: -0.150
local terms energy: -62.598624
where:
bonds (distance) C4'-P energy: -16.431
bonds (distance) P-C4' energy: -13.026
flat angles C4'-P-C4' energy: -13.070
flat angles P-C4'-P energy: -7.996
tors. eta vs tors. theta energy: -12.076
Dist. restrs. and SS energy: 9.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -178.184763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.184763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.699871 (E_RNA)
where:
Base-Base interactions energy: -110.670
where: short stacking energy: -39.194
Base-Backbone interact. energy: -0.024
local terms energy: -72.005898
where:
bonds (distance) C4'-P energy: -15.986
bonds (distance) P-C4' energy: -16.741
flat angles C4'-P-C4' energy: -10.546
flat angles P-C4'-P energy: -12.478
tors. eta vs tors. theta energy: -16.256
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: 7, replica: 5
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -188.348247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.348247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.651322 (E_RNA)
where:
Base-Base interactions energy: -121.551
where: short stacking energy: -54.409
Base-Backbone interact. energy: -0.279
local terms energy: -66.820723
where:
bonds (distance) C4'-P energy: -16.993
bonds (distance) P-C4' energy: -16.716
flat angles C4'-P-C4' energy: -13.375
flat angles P-C4'-P energy: -10.365
tors. eta vs tors. theta energy: -9.371
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: 8, replica: 6
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -114.353415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.353415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.799195 (E_RNA)
where:
Base-Base interactions energy: -81.385
where: short stacking energy: -33.304
Base-Backbone interact. energy: -0.098
local terms energy: -38.666794
where:
bonds (distance) C4'-P energy: -13.581
bonds (distance) P-C4' energy: -16.489
flat angles C4'-P-C4' energy: -6.961
flat angles P-C4'-P energy: 1.761
tors. eta vs tors. theta energy: -3.397
Dist. restrs. and SS energy: 5.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -237.941669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.941669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.370400 (E_RNA)
where:
Base-Base interactions energy: -151.308
where: short stacking energy: -66.856
Base-Backbone interact. energy: -0.765
local terms energy: -86.298016
where:
bonds (distance) C4'-P energy: -17.672
bonds (distance) P-C4' energy: -17.796
flat angles C4'-P-C4' energy: -19.427
flat angles P-C4'-P energy: -11.926
tors. eta vs tors. theta energy: -19.477
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: 1
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -223.525459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.525459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.488229 (E_RNA)
where:
Base-Base interactions energy: -144.284
where: short stacking energy: -60.076
Base-Backbone interact. energy: -0.221
local terms energy: -79.982770
where:
bonds (distance) C4'-P energy: -16.032
bonds (distance) P-C4' energy: -14.950
flat angles C4'-P-C4' energy: -18.262
flat angles P-C4'-P energy: -13.000
tors. eta vs tors. theta energy: -17.739
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -215.484935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.484935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.761928 (E_RNA)
where:
Base-Base interactions energy: -140.846
where: short stacking energy: -61.213
Base-Backbone interact. energy: -0.409
local terms energy: -76.177101
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -19.306
flat angles C4'-P-C4' energy: -12.190
flat angles P-C4'-P energy: -13.297
tors. eta vs tors. theta energy: -17.005
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -184.391768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.391768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.719327 (E_RNA)
where:
Base-Base interactions energy: -122.173
where: short stacking energy: -51.560
Base-Backbone interact. energy: -0.250
local terms energy: -67.296574
where:
bonds (distance) C4'-P energy: -14.608
bonds (distance) P-C4' energy: -16.138
flat angles C4'-P-C4' energy: -15.348
flat angles P-C4'-P energy: -11.094
tors. eta vs tors. theta energy: -10.109
Dist. restrs. and SS energy: 5.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -169.013208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.013208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.481790 (E_RNA)
where:
Base-Base interactions energy: -112.610
where: short stacking energy: -40.442
Base-Backbone interact. energy: -0.023
local terms energy: -64.559993
where:
bonds (distance) C4'-P energy: -14.377
bonds (distance) P-C4' energy: -16.597
flat angles C4'-P-C4' energy: -11.315
flat angles P-C4'-P energy: -9.887
tors. eta vs tors. theta energy: -12.385
Dist. restrs. and SS energy: 7.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -165.458354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.458354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.168008 (E_RNA)
where:
Base-Base interactions energy: -107.075
where: short stacking energy: -46.077
Base-Backbone interact. energy: -0.633
local terms energy: -60.459216
where:
bonds (distance) C4'-P energy: -14.707
bonds (distance) P-C4' energy: -16.826
flat angles C4'-P-C4' energy: -8.450
flat angles P-C4'-P energy: -8.060
tors. eta vs tors. theta energy: -12.416
Dist. restrs. and SS energy: 2.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -182.785608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.785608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.922787 (E_RNA)
where:
Base-Base interactions energy: -129.107
where: short stacking energy: -49.420
Base-Backbone interact. energy: -0.293
local terms energy: -54.028636
where:
bonds (distance) C4'-P energy: -6.747
bonds (distance) P-C4' energy: -15.434
flat angles C4'-P-C4' energy: -11.326
flat angles P-C4'-P energy: -8.410
tors. eta vs tors. theta energy: -12.111
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -98.791972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.791972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.631889 (E_RNA)
where:
Base-Base interactions energy: -56.200
where: short stacking energy: -29.446
Base-Backbone interact. energy: -0.002
local terms energy: -57.430332
where:
bonds (distance) C4'-P energy: -12.149
bonds (distance) P-C4' energy: -10.580
flat angles C4'-P-C4' energy: -15.566
flat angles P-C4'-P energy: -11.978
tors. eta vs tors. theta energy: -7.157
Dist. restrs. and SS energy: 14.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -235.152051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.152051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.664883 (E_RNA)
where:
Base-Base interactions energy: -153.920
where: short stacking energy: -65.172
Base-Backbone interact. energy: -0.518
local terms energy: -81.226177
where:
bonds (distance) C4'-P energy: -15.410
bonds (distance) P-C4' energy: -19.472
flat angles C4'-P-C4' energy: -17.377
flat angles P-C4'-P energy: -12.997
tors. eta vs tors. theta energy: -15.970
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: 45
Temperature: 0.964286
Total energy: -233.212213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.212213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.311641 (E_RNA)
where:
Base-Base interactions energy: -158.715
where: short stacking energy: -69.171
Base-Backbone interact. energy: 0.094
local terms energy: -75.468172
where:
bonds (distance) C4'-P energy: -12.695
bonds (distance) P-C4' energy: -11.789
flat angles C4'-P-C4' energy: -19.585
flat angles P-C4'-P energy: -14.376
tors. eta vs tors. theta energy: -17.023
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -220.523853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.523853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.894554 (E_RNA)
where:
Base-Base interactions energy: -144.795
where: short stacking energy: -64.401
Base-Backbone interact. energy: -0.190
local terms energy: -76.921243
where:
bonds (distance) C4'-P energy: -14.868
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -17.872
flat angles P-C4'-P energy: -8.496
tors. eta vs tors. theta energy: -17.521
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -182.597154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.597154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.082918 (E_RNA)
where:
Base-Base interactions energy: -125.421
where: short stacking energy: -52.904
Base-Backbone interact. energy: -0.183
local terms energy: -64.479482
where:
bonds (distance) C4'-P energy: -16.015
bonds (distance) P-C4' energy: -16.216
flat angles C4'-P-C4' energy: -9.860
flat angles P-C4'-P energy: -6.656
tors. eta vs tors. theta energy: -15.733
Dist. restrs. and SS energy: 7.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -181.451646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.451646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.941610 (E_RNA)
where:
Base-Base interactions energy: -113.338
where: short stacking energy: -39.309
Base-Backbone interact. energy: -0.180
local terms energy: -71.423548
where:
bonds (distance) C4'-P energy: -19.796
bonds (distance) P-C4' energy: -20.441
flat angles C4'-P-C4' energy: -8.276
flat angles P-C4'-P energy: -14.000
tors. eta vs tors. theta energy: -8.911
Dist. restrs. and SS energy: 3.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -189.021894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.021894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.759049 (E_RNA)
where:
Base-Base interactions energy: -129.227
where: short stacking energy: -52.386
Base-Backbone interact. energy: -0.966
local terms energy: -59.566250
where:
bonds (distance) C4'-P energy: -5.564
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -16.083
flat angles P-C4'-P energy: -10.904
tors. eta vs tors. theta energy: -12.399
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: 7, replica: 8
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -139.902840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.902840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.201648 (E_RNA)
where:
Base-Base interactions energy: -91.264
where: short stacking energy: -40.824
Base-Backbone interact. energy: -0.328
local terms energy: -53.609555
where:
bonds (distance) C4'-P energy: -12.858
bonds (distance) P-C4' energy: -13.109
flat angles C4'-P-C4' energy: -9.348
flat angles P-C4'-P energy: -5.548
tors. eta vs tors. theta energy: -12.747
Dist. restrs. and SS energy: 5.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -100.654414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.654414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.622595 (E_RNA)
where:
Base-Base interactions energy: -52.923
where: short stacking energy: -23.037
Base-Backbone interact. energy: -0.391
local terms energy: -60.308300
where:
bonds (distance) C4'-P energy: -13.415
bonds (distance) P-C4' energy: -17.079
flat angles C4'-P-C4' energy: -15.138
flat angles P-C4'-P energy: -12.526
tors. eta vs tors. theta energy: -2.149
Dist. restrs. and SS energy: 12.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -226.137391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.137391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.388210 (E_RNA)
where:
Base-Base interactions energy: -151.136
where: short stacking energy: -63.596
Base-Backbone interact. energy: -0.811
local terms energy: -74.440899
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -16.266
flat angles C4'-P-C4' energy: -15.854
flat angles P-C4'-P energy: -7.770
tors. eta vs tors. theta energy: -15.526
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -226.949502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.949502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.293135 (E_RNA)
where:
Base-Base interactions energy: -147.712
where: short stacking energy: -67.581
Base-Backbone interact. energy: -0.362
local terms energy: -79.779664
where:
bonds (distance) C4'-P energy: -17.409
bonds (distance) P-C4' energy: -17.903
flat angles C4'-P-C4' energy: -14.545
flat angles P-C4'-P energy: -13.810
tors. eta vs tors. theta energy: -16.111
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -220.087722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.087722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.334741 (E_RNA)
where:
Base-Base interactions energy: -141.157
where: short stacking energy: -56.619
Base-Backbone interact. energy: -0.218
local terms energy: -79.677894
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -18.284
flat angles C4'-P-C4' energy: -17.318
flat angles P-C4'-P energy: -11.635
tors. eta vs tors. theta energy: -16.554
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -180.257658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.257658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.425928 (E_RNA)
where:
Base-Base interactions energy: -120.934
where: short stacking energy: -59.453
Base-Backbone interact. energy: -0.204
local terms energy: -66.733791
where:
bonds (distance) C4'-P energy: -15.586
bonds (distance) P-C4' energy: -12.554
flat angles C4'-P-C4' energy: -14.978
flat angles P-C4'-P energy: -7.130
tors. eta vs tors. theta energy: -16.486
Dist. restrs. and SS energy: 7.168 (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: 5
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -203.210519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.210519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.266235 (E_RNA)
where:
Base-Base interactions energy: -136.374
where: short stacking energy: -52.454
Base-Backbone interact. energy: 3.019
local terms energy: -70.648415
where:
bonds (distance) C4'-P energy: -14.948
bonds (distance) P-C4' energy: -10.228
flat angles C4'-P-C4' energy: -15.020
flat angles P-C4'-P energy: -12.414
tors. eta vs tors. theta energy: -18.038
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -171.686676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.686676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.763931 (E_RNA)
where:
Base-Base interactions energy: -108.375
where: short stacking energy: -37.819
Base-Backbone interact. energy: -0.282
local terms energy: -65.107074
where:
bonds (distance) C4'-P energy: -9.528
bonds (distance) P-C4' energy: -14.492
flat angles C4'-P-C4' energy: -18.968
flat angles P-C4'-P energy: -8.344
tors. eta vs tors. theta energy: -13.775
Dist. restrs. and SS energy: 2.077 (S_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: 46
Temperature: 1.285714
Total energy: -144.923742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.923742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.278492 (E_RNA)
where:
Base-Base interactions energy: -86.454
where: short stacking energy: -28.108
Base-Backbone interact. energy: 0.507
local terms energy: -64.331560
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -18.354
flat angles C4'-P-C4' energy: -13.223
flat angles P-C4'-P energy: -4.479
tors. eta vs tors. theta energy: -12.182
Dist. restrs. and SS energy: 5.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -98.521675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.521675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.866425 (E_RNA)
where:
Base-Base interactions energy: -62.770
where: short stacking energy: -30.858
Base-Backbone interact. energy: -0.204
local terms energy: -44.542540
where:
bonds (distance) C4'-P energy: -13.317
bonds (distance) P-C4' energy: -14.217
flat angles C4'-P-C4' energy: -12.999
flat angles P-C4'-P energy: -4.517
tors. eta vs tors. theta energy: 0.508
Dist. restrs. and SS energy: 8.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -237.140069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.140069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.579397 (E_RNA)
where:
Base-Base interactions energy: -161.589
where: short stacking energy: -70.499
Base-Backbone interact. energy: -0.358
local terms energy: -75.633237
where:
bonds (distance) C4'-P energy: -16.156
bonds (distance) P-C4' energy: -13.267
flat angles C4'-P-C4' energy: -16.453
flat angles P-C4'-P energy: -12.768
tors. eta vs tors. theta energy: -16.989
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: 1
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -223.240133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.240133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.908679 (E_RNA)
where:
Base-Base interactions energy: -151.647
where: short stacking energy: -67.097
Base-Backbone interact. energy: -0.219
local terms energy: -72.770311
where:
bonds (distance) C4'-P energy: -12.132
bonds (distance) P-C4' energy: -10.761
flat angles C4'-P-C4' energy: -18.779
flat angles P-C4'-P energy: -12.740
tors. eta vs tors. theta energy: -18.359
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -215.750324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.750324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.132086 (E_RNA)
where:
Base-Base interactions energy: -140.313
where: short stacking energy: -62.062
Base-Backbone interact. energy: -0.411
local terms energy: -75.408056
where:
bonds (distance) C4'-P energy: -19.395
bonds (distance) P-C4' energy: -11.886
flat angles C4'-P-C4' energy: -14.491
flat angles P-C4'-P energy: -12.667
tors. eta vs tors. theta energy: -16.970
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: 5
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -209.495418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.495418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.849937 (E_RNA)
where:
Base-Base interactions energy: -139.453
where: short stacking energy: -55.870
Base-Backbone interact. energy: -0.236
local terms energy: -70.160593
where:
bonds (distance) C4'-P energy: -18.917
bonds (distance) P-C4' energy: -14.101
flat angles C4'-P-C4' energy: -18.839
flat angles P-C4'-P energy: -4.929
tors. eta vs tors. theta energy: -13.375
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: 5, replica: 2
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -172.043811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.043811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.046071 (E_RNA)
where:
Base-Base interactions energy: -104.552
where: short stacking energy: -39.284
Base-Backbone interact. energy: -0.091
local terms energy: -71.403022
where:
bonds (distance) C4'-P energy: -15.721
bonds (distance) P-C4' energy: -15.382
flat angles C4'-P-C4' energy: -10.114
flat angles P-C4'-P energy: -14.617
tors. eta vs tors. theta energy: -15.569
Dist. restrs. and SS energy: 4.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -192.284443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.284443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.428436 (E_RNA)
where:
Base-Base interactions energy: -125.253
where: short stacking energy: -56.755
Base-Backbone interact. energy: -0.057
local terms energy: -72.079432
where:
bonds (distance) C4'-P energy: -13.537
bonds (distance) P-C4' energy: -17.689
flat angles C4'-P-C4' energy: -15.138
flat angles P-C4'-P energy: -12.123
tors. eta vs tors. theta energy: -13.593
Dist. restrs. and SS energy: 4.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -136.801841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.801841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.451437 (E_RNA)
where:
Base-Base interactions energy: -77.847
where: short stacking energy: -30.487
Base-Backbone interact. energy: -0.186
local terms energy: -67.417468
where:
bonds (distance) C4'-P energy: -15.853
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -12.597
flat angles P-C4'-P energy: -11.706
tors. eta vs tors. theta energy: -7.784
Dist. restrs. and SS energy: 8.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -98.688390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.688390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.176443 (E_RNA)
where:
Base-Base interactions energy: -61.234
where: short stacking energy: -20.833
Base-Backbone interact. energy: -0.337
local terms energy: -40.734447
where:
bonds (distance) C4'-P energy: -9.498
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -11.903
flat angles P-C4'-P energy: 1.018
tors. eta vs tors. theta energy: -1.722
Dist. restrs. and SS energy: 3.488 (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: 4
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -239.369704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.369704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.737383 (E_RNA)
where:
Base-Base interactions energy: -156.417
where: short stacking energy: -65.951
Base-Backbone interact. energy: -1.108
local terms energy: -82.212812
where:
bonds (distance) C4'-P energy: -17.300
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -16.867
flat angles P-C4'-P energy: -12.918
tors. eta vs tors. theta energy: -15.422
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -216.976959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.976959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.538149 (E_RNA)
where:
Base-Base interactions energy: -142.181
where: short stacking energy: -53.539
Base-Backbone interact. energy: -0.405
local terms energy: -74.952511
where:
bonds (distance) C4'-P energy: -17.241
bonds (distance) P-C4' energy: -14.340
flat angles C4'-P-C4' energy: -16.976
flat angles P-C4'-P energy: -12.309
tors. eta vs tors. theta energy: -14.086
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: 3, replica: 7
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -228.797925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.797925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.056362 (E_RNA)
where:
Base-Base interactions energy: -151.181
where: short stacking energy: -70.159
Base-Backbone interact. energy: -0.601
local terms energy: -77.814695
where:
bonds (distance) C4'-P energy: -12.355
bonds (distance) P-C4' energy: -14.822
flat angles C4'-P-C4' energy: -19.322
flat angles P-C4'-P energy: -11.965
tors. eta vs tors. theta energy: -19.350
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -207.076607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.076607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.328765 (E_RNA)
where:
Base-Base interactions energy: -138.233
where: short stacking energy: -54.865
Base-Backbone interact. energy: -0.414
local terms energy: -68.682543
where:
bonds (distance) C4'-P energy: -16.608
bonds (distance) P-C4' energy: -12.816
flat angles C4'-P-C4' energy: -14.779
flat angles P-C4'-P energy: -9.334
tors. eta vs tors. theta energy: -15.145
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: 5, replica: 8
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -189.617534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.617534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.336923 (E_RNA)
where:
Base-Base interactions energy: -125.300
where: short stacking energy: -45.359
Base-Backbone interact. energy: -0.086
local terms energy: -69.831976
where:
bonds (distance) C4'-P energy: -11.354
bonds (distance) P-C4' energy: -19.944
flat angles C4'-P-C4' energy: -16.257
flat angles P-C4'-P energy: -8.675
tors. eta vs tors. theta energy: -13.602
Dist. restrs. and SS energy: 3.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -156.369331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.369331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.298537 (E_RNA)
where:
Base-Base interactions energy: -102.259
where: short stacking energy: -45.747
Base-Backbone interact. energy: -0.142
local terms energy: -57.898045
where:
bonds (distance) C4'-P energy: -14.533
bonds (distance) P-C4' energy: -13.750
flat angles C4'-P-C4' energy: -13.404
flat angles P-C4'-P energy: -5.982
tors. eta vs tors. theta energy: -10.228
Dist. restrs. and SS energy: 3.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -125.385191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.385191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.740973 (E_RNA)
where:
Base-Base interactions energy: -70.460
where: short stacking energy: -22.141
Base-Backbone interact. energy: -0.228
local terms energy: -62.053421
where:
bonds (distance) C4'-P energy: -16.813
bonds (distance) P-C4' energy: -20.125
flat angles C4'-P-C4' energy: -14.433
flat angles P-C4'-P energy: -4.503
tors. eta vs tors. theta energy: -6.178
Dist. restrs. and SS energy: 7.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -108.038267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.038267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.532471 (E_RNA)
where:
Base-Base interactions energy: -70.234
where: short stacking energy: -29.321
Base-Backbone interact. energy: 0.261
local terms energy: -48.079452
where:
bonds (distance) C4'-P energy: -13.562
bonds (distance) P-C4' energy: -16.713
flat angles C4'-P-C4' energy: -10.881
flat angles P-C4'-P energy: -4.523
tors. eta vs tors. theta energy: -2.401
Dist. restrs. and SS energy: 9.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -226.081274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.081274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.867753 (E_RNA)
where:
Base-Base interactions energy: -153.383
where: short stacking energy: -64.834
Base-Backbone interact. energy: -0.659
local terms energy: -72.826351
where:
bonds (distance) C4'-P energy: -11.380
bonds (distance) P-C4' energy: -14.353
flat angles C4'-P-C4' energy: -16.931
flat angles P-C4'-P energy: -13.830
tors. eta vs tors. theta energy: -16.333
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -229.059337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.059337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.267447 (E_RNA)
where:
Base-Base interactions energy: -143.644
where: short stacking energy: -62.812
Base-Backbone interact. energy: -0.201
local terms energy: -85.422002
where:
bonds (distance) C4'-P energy: -18.375
bonds (distance) P-C4' energy: -18.727
flat angles C4'-P-C4' energy: -18.014
flat angles P-C4'-P energy: -13.762
tors. eta vs tors. theta energy: -16.544
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: 7
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -216.819572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.819572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.527425 (E_RNA)
where:
Base-Base interactions energy: -142.137
where: short stacking energy: -58.750
Base-Backbone interact. energy: -0.685
local terms energy: -75.705863
where:
bonds (distance) C4'-P energy: -17.825
bonds (distance) P-C4' energy: -15.438
flat angles C4'-P-C4' energy: -17.647
flat angles P-C4'-P energy: -8.572
tors. eta vs tors. theta energy: -16.224
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -203.178353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.178353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.408272 (E_RNA)
where:
Base-Base interactions energy: -134.804
where: short stacking energy: -52.643
Base-Backbone interact. energy: -0.340
local terms energy: -70.264319
where:
bonds (distance) C4'-P energy: -16.365
bonds (distance) P-C4' energy: -19.316
flat angles C4'-P-C4' energy: -10.497
flat angles P-C4'-P energy: -9.462
tors. eta vs tors. theta energy: -14.625
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -175.663855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.663855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.837269 (E_RNA)
where:
Base-Base interactions energy: -113.375
where: short stacking energy: -44.894
Base-Backbone interact. energy: -0.621
local terms energy: -65.899170
where:
bonds (distance) C4'-P energy: -8.116
bonds (distance) P-C4' energy: -21.193
flat angles C4'-P-C4' energy: -12.267
flat angles P-C4'-P energy: -11.714
tors. eta vs tors. theta energy: -12.609
Dist. restrs. and SS energy: 4.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -174.418089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.418089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.542957 (E_RNA)
where:
Base-Base interactions energy: -119.860
where: short stacking energy: -37.316
Base-Backbone interact. energy: -0.107
local terms energy: -58.703725
where:
bonds (distance) C4'-P energy: -14.364
bonds (distance) P-C4' energy: -13.532
flat angles C4'-P-C4' energy: -13.555
flat angles P-C4'-P energy: -10.775
tors. eta vs tors. theta energy: -6.478
Dist. restrs. and SS energy: 4.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -138.237833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.237833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.979454 (E_RNA)
where:
Base-Base interactions energy: -87.129
where: short stacking energy: -31.447
Base-Backbone interact. energy: 0.387
local terms energy: -56.237190
where:
bonds (distance) C4'-P energy: -14.505
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -6.989
flat angles P-C4'-P energy: -8.943
tors. eta vs tors. theta energy: -6.924
Dist. restrs. and SS energy: 4.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -114.123431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.123431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.020993 (E_RNA)
where:
Base-Base interactions energy: -60.938
where: short stacking energy: -26.869
Base-Backbone interact. energy: -0.600
local terms energy: -63.483510
where:
bonds (distance) C4'-P energy: -15.427
bonds (distance) P-C4' energy: -16.508
flat angles C4'-P-C4' energy: -15.601
flat angles P-C4'-P energy: -9.903
tors. eta vs tors. theta energy: -6.045
Dist. restrs. and SS energy: 10.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -230.339785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.339785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.625326 (E_RNA)
where:
Base-Base interactions energy: -151.795
where: short stacking energy: -64.242
Base-Backbone interact. energy: -0.212
local terms energy: -78.691674
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -11.733
flat angles C4'-P-C4' energy: -18.716
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -16.258
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -228.391272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.391272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.780448 (E_RNA)
where:
Base-Base interactions energy: -145.140
where: short stacking energy: -63.039
Base-Backbone interact. energy: -0.576
local terms energy: -83.064438
where:
bonds (distance) C4'-P energy: -19.468
bonds (distance) P-C4' energy: -14.655
flat angles C4'-P-C4' energy: -17.965
flat angles P-C4'-P energy: -15.407
tors. eta vs tors. theta energy: -15.569
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: 3, replica: 7
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -217.563104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.563104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.877713 (E_RNA)
where:
Base-Base interactions energy: -137.350
where: short stacking energy: -59.900
Base-Backbone interact. energy: -0.445
local terms energy: -80.082123
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -19.849
flat angles C4'-P-C4' energy: -16.169
flat angles P-C4'-P energy: -9.017
tors. eta vs tors. theta energy: -17.682
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: 4, replica: 5
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -188.697577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.697577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.907981 (E_RNA)
where:
Base-Base interactions energy: -128.641
where: short stacking energy: -51.608
Base-Backbone interact. energy: -0.290
local terms energy: -60.313220
where:
bonds (distance) C4'-P energy: -16.177
bonds (distance) P-C4' energy: -14.554
flat angles C4'-P-C4' energy: -13.190
flat angles P-C4'-P energy: -8.478
tors. eta vs tors. theta energy: -7.915
Dist. restrs. and SS energy: 0.210 (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: 2
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -194.107945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.107945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.745428 (E_RNA)
where:
Base-Base interactions energy: -133.264
where: short stacking energy: -53.023
Base-Backbone interact. energy: -0.095
local terms energy: -63.386196
where:
bonds (distance) C4'-P energy: -16.433
bonds (distance) P-C4' energy: -13.585
flat angles C4'-P-C4' energy: -15.500
flat angles P-C4'-P energy: -8.460
tors. eta vs tors. theta energy: -9.408
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -161.568228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.568228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.928536 (E_RNA)
where:
Base-Base interactions energy: -100.189
where: short stacking energy: -35.416
Base-Backbone interact. energy: -0.064
local terms energy: -66.835395
where:
bonds (distance) C4'-P energy: -10.932
bonds (distance) P-C4' energy: -18.555
flat angles C4'-P-C4' energy: -14.656
flat angles P-C4'-P energy: -11.243
tors. eta vs tors. theta energy: -11.450
Dist. restrs. and SS energy: 5.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -170.480204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.480204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.699034 (E_RNA)
where:
Base-Base interactions energy: -116.154
where: short stacking energy: -42.552
Base-Backbone interact. energy: -0.085
local terms energy: -57.599378
where:
bonds (distance) C4'-P energy: -15.917
bonds (distance) P-C4' energy: -10.725
flat angles C4'-P-C4' energy: -7.982
flat angles P-C4'-P energy: -8.036
tors. eta vs tors. theta energy: -14.939
Dist. restrs. and SS energy: 3.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -111.263209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.263209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.234744 (E_RNA)
where:
Base-Base interactions energy: -62.128
where: short stacking energy: -22.354
Base-Backbone interact. energy: -0.357
local terms energy: -56.750039
where:
bonds (distance) C4'-P energy: -14.248
bonds (distance) P-C4' energy: -16.137
flat angles C4'-P-C4' energy: -13.444
flat angles P-C4'-P energy: -10.111
tors. eta vs tors. theta energy: -2.811
Dist. restrs. and SS energy: 7.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -222.681891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.681891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.034368 (E_RNA)
where:
Base-Base interactions energy: -144.890
where: short stacking energy: -58.151
Base-Backbone interact. energy: -0.166
local terms energy: -77.977891
where:
bonds (distance) C4'-P energy: -19.519
bonds (distance) P-C4' energy: -14.086
flat angles C4'-P-C4' energy: -15.913
flat angles P-C4'-P energy: -8.502
tors. eta vs tors. theta energy: -19.958
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -229.900798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.900798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.103452 (E_RNA)
where:
Base-Base interactions energy: -155.540
where: short stacking energy: -65.289
Base-Backbone interact. energy: -0.340
local terms energy: -74.223479
where:
bonds (distance) C4'-P energy: -15.783
bonds (distance) P-C4' energy: -16.668
flat angles C4'-P-C4' energy: -16.026
flat angles P-C4'-P energy: -8.634
tors. eta vs tors. theta energy: -17.113
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: 3, replica: 7
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -215.706065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.706065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.850580 (E_RNA)
where:
Base-Base interactions energy: -146.154
where: short stacking energy: -61.781
Base-Backbone interact. energy: 0.847
local terms energy: -72.454967
where:
bonds (distance) C4'-P energy: -16.032
bonds (distance) P-C4' energy: -16.354
flat angles C4'-P-C4' energy: -14.518
flat angles P-C4'-P energy: -11.349
tors. eta vs tors. theta energy: -14.201
Dist. restrs. and SS energy: 0.145 (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: 51
Temperature: 1.092857
Total energy: -193.959047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.959047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.005816 (E_RNA)
where:
Base-Base interactions energy: -124.594
where: short stacking energy: -53.755
Base-Backbone interact. energy: 0.916
local terms energy: -71.262775
where:
bonds (distance) C4'-P energy: -14.393
bonds (distance) P-C4' energy: -16.458
flat angles C4'-P-C4' energy: -15.396
flat angles P-C4'-P energy: -14.408
tors. eta vs tors. theta energy: -10.608
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -180.586996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.586996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.143334 (E_RNA)
where:
Base-Base interactions energy: -124.862
where: short stacking energy: -47.807
Base-Backbone interact. energy: -0.215
local terms energy: -60.066248
where:
bonds (distance) C4'-P energy: -14.765
bonds (distance) P-C4' energy: -12.851
flat angles C4'-P-C4' energy: -15.942
flat angles P-C4'-P energy: -5.094
tors. eta vs tors. theta energy: -11.414
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: 8
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -172.796082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.796082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.204445 (E_RNA)
where:
Base-Base interactions energy: -108.843
where: short stacking energy: -48.638
Base-Backbone interact. energy: -0.016
local terms energy: -70.467671
where:
bonds (distance) C4'-P energy: -8.726
bonds (distance) P-C4' energy: -15.781
flat angles C4'-P-C4' energy: -18.342
flat angles P-C4'-P energy: -13.921
tors. eta vs tors. theta energy: -13.698
Dist. restrs. and SS energy: 4.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -175.391702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.391702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.964265 (E_RNA)
where:
Base-Base interactions energy: -118.260
where: short stacking energy: -45.827
Base-Backbone interact. energy: -0.298
local terms energy: -58.406053
where:
bonds (distance) C4'-P energy: -14.384
bonds (distance) P-C4' energy: -17.226
flat angles C4'-P-C4' energy: -8.691
flat angles P-C4'-P energy: -8.935
tors. eta vs tors. theta energy: -9.170
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -130.813894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.813894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.760963 (E_RNA)
where:
Base-Base interactions energy: -88.150
where: short stacking energy: -23.751
Base-Backbone interact. energy: -0.082
local terms energy: -47.529055
where:
bonds (distance) C4'-P energy: -16.877
bonds (distance) P-C4' energy: -10.143
flat angles C4'-P-C4' energy: -3.228
flat angles P-C4'-P energy: -10.732
tors. eta vs tors. theta energy: -6.549
Dist. restrs. and SS energy: 4.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -233.331202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.331202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.348183 (E_RNA)
where:
Base-Base interactions energy: -157.993
where: short stacking energy: -67.885
Base-Backbone interact. energy: 0.904
local terms energy: -76.258642
where:
bonds (distance) C4'-P energy: -15.523
bonds (distance) P-C4' energy: -14.856
flat angles C4'-P-C4' energy: -16.803
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -15.495
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: 1
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -236.595065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.595065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.930307 (E_RNA)
where:
Base-Base interactions energy: -154.524
where: short stacking energy: -70.304
Base-Backbone interact. energy: -0.039
local terms energy: -84.529836
where:
bonds (distance) C4'-P energy: -15.056
bonds (distance) P-C4' energy: -16.466
flat angles C4'-P-C4' energy: -19.172
flat angles P-C4'-P energy: -16.173
tors. eta vs tors. theta energy: -17.663
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -215.879269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.879269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.059311 (E_RNA)
where:
Base-Base interactions energy: -140.717
where: short stacking energy: -52.096
Base-Backbone interact. energy: -0.323
local terms energy: -75.169060
where:
bonds (distance) C4'-P energy: -16.951
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -14.805
flat angles P-C4'-P energy: -13.003
tors. eta vs tors. theta energy: -14.002
Dist. restrs. and SS energy: 0.180 (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: 52
Temperature: 1.092857
Total energy: -209.438040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.438040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.700215 (E_RNA)
where:
Base-Base interactions energy: -141.801
where: short stacking energy: -56.283
Base-Backbone interact. energy: -0.285
local terms energy: -68.090566
where:
bonds (distance) C4'-P energy: -18.007
bonds (distance) P-C4' energy: -11.425
flat angles C4'-P-C4' energy: -13.967
flat angles P-C4'-P energy: -10.338
tors. eta vs tors. theta energy: -14.354
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -174.288943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.288943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.334318 (E_RNA)
where:
Base-Base interactions energy: -118.164
where: short stacking energy: -49.644
Base-Backbone interact. energy: -1.028
local terms energy: -59.142973
where:
bonds (distance) C4'-P energy: -13.189
bonds (distance) P-C4' energy: -14.877
flat angles C4'-P-C4' energy: -11.119
flat angles P-C4'-P energy: -7.077
tors. eta vs tors. theta energy: -12.880
Dist. restrs. and SS energy: 4.045 (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: 8
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -168.130087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.130087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.465051 (E_RNA)
where:
Base-Base interactions energy: -110.033
where: short stacking energy: -46.094
Base-Backbone interact. energy: -0.001
local terms energy: -61.431403
where:
bonds (distance) C4'-P energy: -13.473
bonds (distance) P-C4' energy: -14.445
flat angles C4'-P-C4' energy: -13.700
flat angles P-C4'-P energy: -6.303
tors. eta vs tors. theta energy: -13.511
Dist. restrs. and SS energy: 3.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -156.765376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.765376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.262908 (E_RNA)
where:
Base-Base interactions energy: -99.850
where: short stacking energy: -33.406
Base-Backbone interact. energy: -0.424
local terms energy: -63.898965
where:
bonds (distance) C4'-P energy: -12.265
bonds (distance) P-C4' energy: -16.587
flat angles C4'-P-C4' energy: -13.561
flat angles P-C4'-P energy: -10.284
tors. eta vs tors. theta energy: -11.203
Dist. restrs. and SS energy: 4.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.910 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -126.549735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.549735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.332166 (E_RNA)
where:
Base-Base interactions energy: -90.772
where: short stacking energy: -28.103
Base-Backbone interact. energy: -0.197
local terms energy: -41.362753
where:
bonds (distance) C4'-P energy: -3.667
bonds (distance) P-C4' energy: -8.788
flat angles C4'-P-C4' energy: -15.813
flat angles P-C4'-P energy: -10.230
tors. eta vs tors. theta energy: -2.865
Dist. restrs. and SS energy: 5.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -231.178597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.178597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.454415 (E_RNA)
where:
Base-Base interactions energy: -152.424
where: short stacking energy: -65.738
Base-Backbone interact. energy: -0.229
local terms energy: -78.801185
where:
bonds (distance) C4'-P energy: -11.516
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -17.961
flat angles P-C4'-P energy: -12.982
tors. eta vs tors. theta energy: -16.341
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: 2, replica: 7
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -219.435649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.435649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.590460 (E_RNA)
where:
Base-Base interactions energy: -141.423
where: short stacking energy: -53.895
Base-Backbone interact. energy: -0.440
local terms energy: -80.490355
where:
bonds (distance) C4'-P energy: -13.580
bonds (distance) P-C4' energy: -17.573
flat angles C4'-P-C4' energy: -16.436
flat angles P-C4'-P energy: -14.334
tors. eta vs tors. theta energy: -18.568
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.763 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -224.623679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.623679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.800333 (E_RNA)
where:
Base-Base interactions energy: -145.943
where: short stacking energy: -62.833
Base-Backbone interact. energy: -0.274
local terms energy: -79.754718
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -15.892
flat angles C4'-P-C4' energy: -15.552
flat angles P-C4'-P energy: -12.088
tors. eta vs tors. theta energy: -18.595
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -215.974140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.974140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.556118 (E_RNA)
where:
Base-Base interactions energy: -144.121
where: short stacking energy: -66.788
Base-Backbone interact. energy: -0.429
local terms energy: -72.006658
where:
bonds (distance) C4'-P energy: -19.099
bonds (distance) P-C4' energy: -8.520
flat angles C4'-P-C4' energy: -13.285
flat angles P-C4'-P energy: -10.740
tors. eta vs tors. theta energy: -20.363
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: 2
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -165.980011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.980011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.900614 (E_RNA)
where:
Base-Base interactions energy: -107.686
where: short stacking energy: -49.555
Base-Backbone interact. energy: -0.316
local terms energy: -64.132421
where:
bonds (distance) C4'-P energy: -16.078
bonds (distance) P-C4' energy: -14.063
flat angles C4'-P-C4' energy: -12.039
flat angles P-C4'-P energy: -9.647
tors. eta vs tors. theta energy: -12.306
Dist. restrs. and SS energy: 4.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -183.298971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.298971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.289635 (E_RNA)
where:
Base-Base interactions energy: -123.903
where: short stacking energy: -44.050
Base-Backbone interact. energy: 1.604
local terms energy: -63.990195
where:
bonds (distance) C4'-P energy: -12.827
bonds (distance) P-C4' energy: -13.270
flat angles C4'-P-C4' energy: -15.643
flat angles P-C4'-P energy: -10.353
tors. eta vs tors. theta energy: -11.897
Dist. restrs. and SS energy: 2.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -154.859866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.859866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.915339 (E_RNA)
where:
Base-Base interactions energy: -108.139
where: short stacking energy: -47.183
Base-Backbone interact. energy: -0.278
local terms energy: -53.498755
where:
bonds (distance) C4'-P energy: -11.489
bonds (distance) P-C4' energy: -16.335
flat angles C4'-P-C4' energy: -12.072
flat angles P-C4'-P energy: -1.537
tors. eta vs tors. theta energy: -12.065
Dist. restrs. and SS energy: 7.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -113.847636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.847636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.830118 (E_RNA)
where:
Base-Base interactions energy: -64.067
where: short stacking energy: -12.316
Base-Backbone interact. energy: -0.475
local terms energy: -54.288491
where:
bonds (distance) C4'-P energy: -12.941
bonds (distance) P-C4' energy: -16.204
flat angles C4'-P-C4' energy: -11.929
flat angles P-C4'-P energy: -9.616
tors. eta vs tors. theta energy: -3.599
Dist. restrs. and SS energy: 4.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -227.869744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.869744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.991537 (E_RNA)
where:
Base-Base interactions energy: -150.537
where: short stacking energy: -63.644
Base-Backbone interact. energy: 0.601
local terms energy: -78.721989
where:
bonds (distance) C4'-P energy: -12.785
bonds (distance) P-C4' energy: -18.538
flat angles C4'-P-C4' energy: -17.922
flat angles P-C4'-P energy: -12.138
tors. eta vs tors. theta energy: -17.339
Dist. restrs. and SS energy: 0.122 (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: 7
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -217.962655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.962655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.075059 (E_RNA)
where:
Base-Base interactions energy: -143.004
where: short stacking energy: -61.381
Base-Backbone interact. energy: -0.462
local terms energy: -74.609572
where:
bonds (distance) C4'-P energy: -18.226
bonds (distance) P-C4' energy: -14.055
flat angles C4'-P-C4' energy: -14.824
flat angles P-C4'-P energy: -12.636
tors. eta vs tors. theta energy: -14.868
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -225.578353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.578353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.867403 (E_RNA)
where:
Base-Base interactions energy: -148.238
where: short stacking energy: -68.166
Base-Backbone interact. energy: 4.056
local terms energy: -81.902720
where:
bonds (distance) C4'-P energy: -16.521
bonds (distance) P-C4' energy: -19.110
flat angles C4'-P-C4' energy: -13.048
flat angles P-C4'-P energy: -11.272
tors. eta vs tors. theta energy: -21.951
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -200.336955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.336955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.772575 (E_RNA)
where:
Base-Base interactions energy: -132.097
where: short stacking energy: -54.542
Base-Backbone interact. energy: 0.130
local terms energy: -68.849383
where:
bonds (distance) C4'-P energy: -13.894
bonds (distance) P-C4' energy: -15.545
flat angles C4'-P-C4' energy: -15.956
flat angles P-C4'-P energy: -4.938
tors. eta vs tors. theta energy: -18.516
Dist. restrs. and SS energy: 0.436 (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: 3
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -166.043709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.043709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.197813 (E_RNA)
where:
Base-Base interactions energy: -114.029
where: short stacking energy: -36.077
Base-Backbone interact. energy: -0.476
local terms energy: -55.693120
where:
bonds (distance) C4'-P energy: -12.156
bonds (distance) P-C4' energy: -15.155
flat angles C4'-P-C4' energy: -15.100
flat angles P-C4'-P energy: -7.912
tors. eta vs tors. theta energy: -5.370
Dist. restrs. and SS energy: 4.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -145.587904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.587904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.202672 (E_RNA)
where:
Base-Base interactions energy: -108.361
where: short stacking energy: -50.869
Base-Backbone interact. energy: -0.043
local terms energy: -48.165711
where:
bonds (distance) C4'-P energy: -12.849
bonds (distance) P-C4' energy: -12.425
flat angles C4'-P-C4' energy: -9.415
flat angles P-C4'-P energy: -8.767
tors. eta vs tors. theta energy: -4.710
Dist. restrs. and SS energy: 7.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.367 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -129.852782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.852782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.418328 (E_RNA)
where:
Base-Base interactions energy: -83.078
where: short stacking energy: -33.720
Base-Backbone interact. energy: -0.088
local terms energy: -56.384978
where:
bonds (distance) C4'-P energy: -16.918
bonds (distance) P-C4' energy: -16.705
flat angles C4'-P-C4' energy: -6.943
flat angles P-C4'-P energy: -6.511
tors. eta vs tors. theta energy: -9.308
Dist. restrs. and SS energy: 9.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -124.258441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.258441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.338274 (E_RNA)
where:
Base-Base interactions energy: -80.057
where: short stacking energy: -21.554
Base-Backbone interact. energy: -0.368
local terms energy: -49.913176
where:
bonds (distance) C4'-P energy: -10.046
bonds (distance) P-C4' energy: -15.307
flat angles C4'-P-C4' energy: -16.981
flat angles P-C4'-P energy: -9.016
tors. eta vs tors. theta energy: 1.437
Dist. restrs. and SS energy: 6.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -220.322230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.322230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.513913 (E_RNA)
where:
Base-Base interactions energy: -139.708
where: short stacking energy: -59.665
Base-Backbone interact. energy: -0.365
local terms energy: -80.474682
where:
bonds (distance) C4'-P energy: -17.561
bonds (distance) P-C4' energy: -16.987
flat angles C4'-P-C4' energy: -15.687
flat angles P-C4'-P energy: -14.727
tors. eta vs tors. theta energy: -15.512
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -211.850903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.850903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.281012 (E_RNA)
where:
Base-Base interactions energy: -138.510
where: short stacking energy: -53.773
Base-Backbone interact. energy: -0.891
local terms energy: -72.880019
where:
bonds (distance) C4'-P energy: -11.515
bonds (distance) P-C4' energy: -20.492
flat angles C4'-P-C4' energy: -15.598
flat angles P-C4'-P energy: -11.949
tors. eta vs tors. theta energy: -13.326
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: 3, replica: 1
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -214.227353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.227353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.416294 (E_RNA)
where:
Base-Base interactions energy: -139.641
where: short stacking energy: -61.601
Base-Backbone interact. energy: -0.086
local terms energy: -77.080153
where:
bonds (distance) C4'-P energy: -15.169
bonds (distance) P-C4' energy: -19.132
flat angles C4'-P-C4' energy: -17.046
flat angles P-C4'-P energy: -10.244
tors. eta vs tors. theta energy: -15.490
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -202.021931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.021931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.196781 (E_RNA)
where:
Base-Base interactions energy: -134.606
where: short stacking energy: -53.266
Base-Backbone interact. energy: -0.315
local terms energy: -67.275769
where:
bonds (distance) C4'-P energy: -11.457
bonds (distance) P-C4' energy: -15.226
flat angles C4'-P-C4' energy: -15.903
flat angles P-C4'-P energy: -8.644
tors. eta vs tors. theta energy: -16.044
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -178.438935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.438935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.241281 (E_RNA)
where:
Base-Base interactions energy: -120.173
where: short stacking energy: -50.722
Base-Backbone interact. energy: -0.478
local terms energy: -61.590967
where:
bonds (distance) C4'-P energy: -13.092
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -13.314
flat angles P-C4'-P energy: -8.594
tors. eta vs tors. theta energy: -10.825
Dist. restrs. and SS energy: 3.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -157.037412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.037412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.568169 (E_RNA)
where:
Base-Base interactions energy: -108.897
where: short stacking energy: -40.057
Base-Backbone interact. energy: 3.546
local terms energy: -57.337968
where:
bonds (distance) C4'-P energy: -13.502
bonds (distance) P-C4' energy: -17.014
flat angles C4'-P-C4' energy: -12.779
flat angles P-C4'-P energy: -6.317
tors. eta vs tors. theta energy: -7.727
Dist. restrs. and SS energy: 4.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -143.016914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.016914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.754404 (E_RNA)
where:
Base-Base interactions energy: -95.385
where: short stacking energy: -36.010
Base-Backbone interact. energy: -1.064
local terms energy: -50.305593
where:
bonds (distance) C4'-P energy: -12.197
bonds (distance) P-C4' energy: -10.698
flat angles C4'-P-C4' energy: -12.098
flat angles P-C4'-P energy: -8.646
tors. eta vs tors. theta energy: -6.666
Dist. restrs. and SS energy: 3.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -130.816605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.816605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.819665 (E_RNA)
where:
Base-Base interactions energy: -90.715
where: short stacking energy: -34.643
Base-Backbone interact. energy: -0.148
local terms energy: -45.956175
where:
bonds (distance) C4'-P energy: -14.140
bonds (distance) P-C4' energy: -17.008
flat angles C4'-P-C4' energy: -3.205
flat angles P-C4'-P energy: -4.579
tors. eta vs tors. theta energy: -7.025
Dist. restrs. and SS energy: 6.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -241.210382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.210382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.277011 (E_RNA)
where:
Base-Base interactions energy: -159.479
where: short stacking energy: -68.821
Base-Backbone interact. energy: 0.264
local terms energy: -82.062261
where:
bonds (distance) C4'-P energy: -17.444
bonds (distance) P-C4' energy: -13.585
flat angles C4'-P-C4' energy: -16.230
flat angles P-C4'-P energy: -14.803
tors. eta vs tors. theta energy: -20.000
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -219.440589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.440589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.802235 (E_RNA)
where:
Base-Base interactions energy: -140.746
where: short stacking energy: -61.470
Base-Backbone interact. energy: -0.463
local terms energy: -78.626922
where:
bonds (distance) C4'-P energy: -17.030
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -15.555
flat angles P-C4'-P energy: -10.879
tors. eta vs tors. theta energy: -16.802
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -211.229989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.229989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.396494 (E_RNA)
where:
Base-Base interactions energy: -137.649
where: short stacking energy: -56.124
Base-Backbone interact. energy: 0.068
local terms energy: -73.842520
where:
bonds (distance) C4'-P energy: -13.993
bonds (distance) P-C4' energy: -17.211
flat angles C4'-P-C4' energy: -16.493
flat angles P-C4'-P energy: -8.667
tors. eta vs tors. theta energy: -17.480
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -196.007886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.007886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.291879 (E_RNA)
where:
Base-Base interactions energy: -124.572
where: short stacking energy: -53.300
Base-Backbone interact. energy: -0.189
local terms energy: -72.653653
where:
bonds (distance) C4'-P energy: -17.180
bonds (distance) P-C4' energy: -16.479
flat angles C4'-P-C4' energy: -14.315
flat angles P-C4'-P energy: -13.124
tors. eta vs tors. theta energy: -11.555
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -168.220564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.220564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.472971 (E_RNA)
where:
Base-Base interactions energy: -105.465
where: short stacking energy: -29.435
Base-Backbone interact. energy: 0.106
local terms energy: -65.114495
where:
bonds (distance) C4'-P energy: -14.219
bonds (distance) P-C4' energy: -17.203
flat angles C4'-P-C4' energy: -11.669
flat angles P-C4'-P energy: -11.528
tors. eta vs tors. theta energy: -10.496
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -149.557207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.557207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.327699 (E_RNA)
where:
Base-Base interactions energy: -103.689
where: short stacking energy: -33.636
Base-Backbone interact. energy: -0.378
local terms energy: -52.260289
where:
bonds (distance) C4'-P energy: -17.217
bonds (distance) P-C4' energy: -14.405
flat angles C4'-P-C4' energy: -14.430
flat angles P-C4'-P energy: -0.256
tors. eta vs tors. theta energy: -5.953
Dist. restrs. and SS energy: 6.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -149.940424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.940424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.531758 (E_RNA)
where:
Base-Base interactions energy: -94.937
where: short stacking energy: -19.503
Base-Backbone interact. energy: -0.352
local terms energy: -55.242839
where:
bonds (distance) C4'-P energy: -16.600
bonds (distance) P-C4' energy: -12.096
flat angles C4'-P-C4' energy: -11.958
flat angles P-C4'-P energy: -9.238
tors. eta vs tors. theta energy: -5.351
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: 8, replica: 6
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -125.810840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.810840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.731550 (E_RNA)
where:
Base-Base interactions energy: -76.012
where: short stacking energy: -27.810
Base-Backbone interact. energy: 0.723
local terms energy: -56.442148
where:
bonds (distance) C4'-P energy: -16.533
bonds (distance) P-C4' energy: -9.654
flat angles C4'-P-C4' energy: -16.319
flat angles P-C4'-P energy: -7.486
tors. eta vs tors. theta energy: -6.451
Dist. restrs. and SS energy: 5.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -232.890815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.890815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.923784 (E_RNA)
where:
Base-Base interactions energy: -151.601
where: short stacking energy: -63.997
Base-Backbone interact. energy: -0.247
local terms energy: -81.075554
where:
bonds (distance) C4'-P energy: -17.390
bonds (distance) P-C4' energy: -11.250
flat angles C4'-P-C4' energy: -17.163
flat angles P-C4'-P energy: -14.818
tors. eta vs tors. theta energy: -20.455
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: 1
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -231.094934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.094934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.485116 (E_RNA)
where:
Base-Base interactions energy: -151.479
where: short stacking energy: -64.481
Base-Backbone interact. energy: 0.063
local terms energy: -81.564172
where:
bonds (distance) C4'-P energy: -16.422
bonds (distance) P-C4' energy: -17.338
flat angles C4'-P-C4' energy: -17.616
flat angles P-C4'-P energy: -11.037
tors. eta vs tors. theta energy: -19.151
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -213.147682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.147682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.238073 (E_RNA)
where:
Base-Base interactions energy: -144.222
where: short stacking energy: -55.654
Base-Backbone interact. energy: -0.499
local terms energy: -68.517173
where:
bonds (distance) C4'-P energy: -12.618
bonds (distance) P-C4' energy: -14.446
flat angles C4'-P-C4' energy: -16.689
flat angles P-C4'-P energy: -12.375
tors. eta vs tors. theta energy: -12.389
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: 4, replica: 3
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -175.100141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.100141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.886560 (E_RNA)
where:
Base-Base interactions energy: -116.634
where: short stacking energy: -44.665
Base-Backbone interact. energy: -0.407
local terms energy: -62.846027
where:
bonds (distance) C4'-P energy: -14.317
bonds (distance) P-C4' energy: -16.693
flat angles C4'-P-C4' energy: -13.701
flat angles P-C4'-P energy: -7.498
tors. eta vs tors. theta energy: -10.637
Dist. restrs. and SS energy: 4.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -182.140807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.140807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.005026 (E_RNA)
where:
Base-Base interactions energy: -115.380
where: short stacking energy: -44.950
Base-Backbone interact. energy: -0.241
local terms energy: -67.383979
where:
bonds (distance) C4'-P energy: -15.524
bonds (distance) P-C4' energy: -18.351
flat angles C4'-P-C4' energy: -10.074
flat angles P-C4'-P energy: -12.893
tors. eta vs tors. theta energy: -10.542
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -179.830889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.830889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.938454 (E_RNA)
where:
Base-Base interactions energy: -120.355
where: short stacking energy: -44.454
Base-Backbone interact. energy: 1.509
local terms energy: -62.093364
where:
bonds (distance) C4'-P energy: -15.481
bonds (distance) P-C4' energy: -14.531
flat angles C4'-P-C4' energy: -14.359
flat angles P-C4'-P energy: -6.636
tors. eta vs tors. theta energy: -11.087
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -153.607738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.607738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.092777 (E_RNA)
where:
Base-Base interactions energy: -119.665
where: short stacking energy: -41.864
Base-Backbone interact. energy: -0.264
local terms energy: -39.344112
where:
bonds (distance) C4'-P energy: -15.089
bonds (distance) P-C4' energy: -10.367
flat angles C4'-P-C4' energy: -2.715
flat angles P-C4'-P energy: -0.563
tors. eta vs tors. theta energy: -10.609
Dist. restrs. and SS energy: 4.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -125.416495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.416495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.319519 (E_RNA)
where:
Base-Base interactions energy: -79.923
where: short stacking energy: -28.725
Base-Backbone interact. energy: 0.873
local terms energy: -51.268895
where:
bonds (distance) C4'-P energy: -8.459
bonds (distance) P-C4' energy: -12.191
flat angles C4'-P-C4' energy: -14.157
flat angles P-C4'-P energy: -6.068
tors. eta vs tors. theta energy: -10.394
Dist. restrs. and SS energy: 4.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -232.100784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.100784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.463034 (E_RNA)
where:
Base-Base interactions energy: -150.658
where: short stacking energy: -66.197
Base-Backbone interact. energy: -0.311
local terms energy: -86.723072
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -20.571
flat angles P-C4'-P energy: -11.464
tors. eta vs tors. theta energy: -20.326
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.229 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -232.900348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.900348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.218108 (E_RNA)
where:
Base-Base interactions energy: -156.657
where: short stacking energy: -67.905
Base-Backbone interact. energy: -0.670
local terms energy: -76.971485
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -13.885
flat angles C4'-P-C4' energy: -17.044
flat angles P-C4'-P energy: -13.472
tors. eta vs tors. theta energy: -17.151
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -226.620395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.620395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.997406 (E_RNA)
where:
Base-Base interactions energy: -143.408
where: short stacking energy: -66.837
Base-Backbone interact. energy: -0.672
local terms energy: -83.358618
where:
bonds (distance) C4'-P energy: -17.978
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -18.182
flat angles P-C4'-P energy: -9.425
tors. eta vs tors. theta energy: -19.547
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -174.661937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.661937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.757785 (E_RNA)
where:
Base-Base interactions energy: -111.970
where: short stacking energy: -31.864
Base-Backbone interact. energy: -0.327
local terms energy: -65.460434
where:
bonds (distance) C4'-P energy: -13.925
bonds (distance) P-C4' energy: -10.201
flat angles C4'-P-C4' energy: -14.486
flat angles P-C4'-P energy: -16.429
tors. eta vs tors. theta energy: -10.419
Dist. restrs. and SS energy: 3.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -194.359138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.359138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.558732 (E_RNA)
where:
Base-Base interactions energy: -127.203
where: short stacking energy: -46.188
Base-Backbone interact. energy: -0.069
local terms energy: -67.286471
where:
bonds (distance) C4'-P energy: -14.451
bonds (distance) P-C4' energy: -15.841
flat angles C4'-P-C4' energy: -14.537
flat angles P-C4'-P energy: -13.409
tors. eta vs tors. theta energy: -9.048
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: 8
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -168.955603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.955603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.482480 (E_RNA)
where:
Base-Base interactions energy: -112.839
where: short stacking energy: -43.748
Base-Backbone interact. energy: -0.261
local terms energy: -61.249506
where:
bonds (distance) C4'-P energy: -14.431
bonds (distance) P-C4' energy: -15.908
flat angles C4'-P-C4' energy: -12.255
flat angles P-C4'-P energy: -8.627
tors. eta vs tors. theta energy: -10.029
Dist. restrs. and SS energy: 4.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -130.693543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.693543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.526657 (E_RNA)
where:
Base-Base interactions energy: -92.697
where: short stacking energy: -44.340
Base-Backbone interact. energy: 0.806
local terms energy: -43.634999
where:
bonds (distance) C4'-P energy: -4.913
bonds (distance) P-C4' energy: -5.990
flat angles C4'-P-C4' energy: -13.057
flat angles P-C4'-P energy: -8.994
tors. eta vs tors. theta energy: -10.681
Dist. restrs. and SS energy: 4.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -149.638204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.638204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.667495 (E_RNA)
where:
Base-Base interactions energy: -110.363
where: short stacking energy: -36.799
Base-Backbone interact. energy: -1.161
local terms energy: -47.143630
where:
bonds (distance) C4'-P energy: -12.342
bonds (distance) P-C4' energy: -14.511
flat angles C4'-P-C4' energy: -11.837
flat angles P-C4'-P energy: -0.858
tors. eta vs tors. theta energy: -7.596
Dist. restrs. and SS energy: 9.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -242.274914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.274914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.474047 (E_RNA)
where:
Base-Base interactions energy: -161.330
where: short stacking energy: -75.070
Base-Backbone interact. energy: 1.608
local terms energy: -82.752242
where:
bonds (distance) C4'-P energy: -19.637
bonds (distance) P-C4' energy: -13.884
flat angles C4'-P-C4' energy: -17.435
flat angles P-C4'-P energy: -9.100
tors. eta vs tors. theta energy: -22.697
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: 4
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -221.621157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.621157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.709654 (E_RNA)
where:
Base-Base interactions energy: -147.703
where: short stacking energy: -63.305
Base-Backbone interact. energy: -0.003
local terms energy: -74.007984
where:
bonds (distance) C4'-P energy: -13.627
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -13.767
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -16.167
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -223.328317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.328317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.468788 (E_RNA)
where:
Base-Base interactions energy: -140.048
where: short stacking energy: -55.711
Base-Backbone interact. energy: -0.614
local terms energy: -83.806502
where:
bonds (distance) C4'-P energy: -15.440
bonds (distance) P-C4' energy: -19.997
flat angles C4'-P-C4' energy: -17.378
flat angles P-C4'-P energy: -12.248
tors. eta vs tors. theta energy: -18.744
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: 4, replica: 5
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -194.809721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.809721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.077999 (E_RNA)
where:
Base-Base interactions energy: -130.144
where: short stacking energy: -46.542
Base-Backbone interact. energy: -0.183
local terms energy: -65.857443
where:
bonds (distance) C4'-P energy: -12.260
bonds (distance) P-C4' energy: -17.808
flat angles C4'-P-C4' energy: -16.975
flat angles P-C4'-P energy: -6.119
tors. eta vs tors. theta energy: -12.694
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -172.369654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.369654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.864127 (E_RNA)
where:
Base-Base interactions energy: -113.769
where: short stacking energy: -40.453
Base-Backbone interact. energy: -0.620
local terms energy: -60.475209
where:
bonds (distance) C4'-P energy: -18.102
bonds (distance) P-C4' energy: -12.668
flat angles C4'-P-C4' energy: -16.809
flat angles P-C4'-P energy: -9.517
tors. eta vs tors. theta energy: -3.379
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -163.387653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.387653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.645984 (E_RNA)
where:
Base-Base interactions energy: -107.038
where: short stacking energy: -37.334
Base-Backbone interact. energy: 1.225
local terms energy: -61.832832
where:
bonds (distance) C4'-P energy: -15.266
bonds (distance) P-C4' energy: -16.955
flat angles C4'-P-C4' energy: -10.960
flat angles P-C4'-P energy: -11.498
tors. eta vs tors. theta energy: -7.153
Dist. restrs. and SS energy: 4.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -153.763156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.763156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.654650 (E_RNA)
where:
Base-Base interactions energy: -103.092
where: short stacking energy: -39.864
Base-Backbone interact. energy: -0.032
local terms energy: -55.198404
where:
bonds (distance) C4'-P energy: -11.387
bonds (distance) P-C4' energy: -13.533
flat angles C4'-P-C4' energy: -12.393
flat angles P-C4'-P energy: -9.032
tors. eta vs tors. theta energy: -8.854
Dist. restrs. and SS energy: 3.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -150.504450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.504450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.723979 (E_RNA)
where:
Base-Base interactions energy: -95.072
where: short stacking energy: -33.366
Base-Backbone interact. energy: -1.038
local terms energy: -60.614124
where:
bonds (distance) C4'-P energy: -11.326
bonds (distance) P-C4' energy: -15.155
flat angles C4'-P-C4' energy: -12.899
flat angles P-C4'-P energy: -12.633
tors. eta vs tors. theta energy: -8.601
Dist. restrs. and SS energy: 6.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -239.906515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.906515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.035729 (E_RNA)
where:
Base-Base interactions energy: -155.319
where: short stacking energy: -71.966
Base-Backbone interact. energy: -0.235
local terms energy: -85.898004
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -19.467
flat angles C4'-P-C4' energy: -17.654
flat angles P-C4'-P energy: -12.254
tors. eta vs tors. theta energy: -20.716
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -232.553592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.553592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.571793 (E_RNA)
where:
Base-Base interactions energy: -153.275
where: short stacking energy: -63.807
Base-Backbone interact. energy: -0.338
local terms energy: -78.959304
where:
bonds (distance) C4'-P energy: -18.239
bonds (distance) P-C4' energy: -17.252
flat angles C4'-P-C4' energy: -14.757
flat angles P-C4'-P energy: -11.606
tors. eta vs tors. theta energy: -17.105
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: 3, replica: 7
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -218.918412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.918412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.938910 (E_RNA)
where:
Base-Base interactions energy: -143.946
where: short stacking energy: -56.927
Base-Backbone interact. energy: -0.578
local terms energy: -74.414770
where:
bonds (distance) C4'-P energy: -11.193
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -17.791
flat angles P-C4'-P energy: -12.508
tors. eta vs tors. theta energy: -17.037
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: 4, replica: 5
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -208.270199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.270199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.200359 (E_RNA)
where:
Base-Base interactions energy: -141.042
where: short stacking energy: -55.942
Base-Backbone interact. energy: -0.051
local terms energy: -68.107929
where:
bonds (distance) C4'-P energy: -13.365
bonds (distance) P-C4' energy: -18.672
flat angles C4'-P-C4' energy: -13.463
flat angles P-C4'-P energy: -8.137
tors. eta vs tors. theta energy: -14.471
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 60
Temperature: 1.157143
Total energy: -164.272484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.272484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.882362 (E_RNA)
where:
Base-Base interactions energy: -120.107
where: short stacking energy: -38.481
Base-Backbone interact. energy: -0.638
local terms energy: -46.137921
where:
bonds (distance) C4'-P energy: -6.072
bonds (distance) P-C4' energy: -17.079
flat angles C4'-P-C4' energy: -13.563
flat angles P-C4'-P energy: -6.936
tors. eta vs tors. theta energy: -2.488
Dist. restrs. and SS energy: 2.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -154.922352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.922352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.076157 (E_RNA)
where:
Base-Base interactions energy: -108.947
where: short stacking energy: -34.127
Base-Backbone interact. energy: 0.482
local terms energy: -48.611253
where:
bonds (distance) C4'-P energy: -12.277
bonds (distance) P-C4' energy: -15.795
flat angles C4'-P-C4' energy: -13.501
flat angles P-C4'-P energy: -0.622
tors. eta vs tors. theta energy: -6.416
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -160.153046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.153046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.064191 (E_RNA)
where:
Base-Base interactions energy: -96.652
where: short stacking energy: -36.702
Base-Backbone interact. energy: -0.847
local terms energy: -67.010997
where:
bonds (distance) C4'-P energy: -14.742
bonds (distance) P-C4' energy: -16.099
flat angles C4'-P-C4' energy: -14.639
flat angles P-C4'-P energy: -8.997
tors. eta vs tors. theta energy: -12.533
Dist. restrs. and SS energy: 3.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -147.493717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.493717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.987199 (E_RNA)
where:
Base-Base interactions energy: -90.313
where: short stacking energy: -30.165
Base-Backbone interact. energy: 0.194
local terms energy: -63.448995
where:
bonds (distance) C4'-P energy: -14.935
bonds (distance) P-C4' energy: -19.281
flat angles C4'-P-C4' energy: -16.376
flat angles P-C4'-P energy: -7.496
tors. eta vs tors. theta energy: -5.362
Dist. restrs. and SS energy: 5.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -224.934713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.934713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.318412 (E_RNA)
where:
Base-Base interactions energy: -147.469
where: short stacking energy: -58.956
Base-Backbone interact. energy: -0.136
local terms energy: -79.199127
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -18.286
flat angles C4'-P-C4' energy: -15.932
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: -16.630
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -232.940495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.940495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.420703 (E_RNA)
where:
Base-Base interactions energy: -150.519
where: short stacking energy: -64.650
Base-Backbone interact. energy: 0.160
local terms energy: -84.087469
where:
bonds (distance) C4'-P energy: -17.655
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -18.203
flat angles P-C4'-P energy: -14.485
tors. eta vs tors. theta energy: -15.591
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -204.221667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.221667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.195618 (E_RNA)
where:
Base-Base interactions energy: -132.475
where: short stacking energy: -49.991
Base-Backbone interact. energy: -0.345
local terms energy: -73.430355
where:
bonds (distance) C4'-P energy: -17.279
bonds (distance) P-C4' energy: -16.019
flat angles C4'-P-C4' energy: -16.558
flat angles P-C4'-P energy: -8.812
tors. eta vs tors. theta energy: -14.762
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -211.643616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.643616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.688577 (E_RNA)
where:
Base-Base interactions energy: -145.705
where: short stacking energy: -58.291
Base-Backbone interact. energy: -0.015
local terms energy: -66.193716
where:
bonds (distance) C4'-P energy: -16.590
bonds (distance) P-C4' energy: -13.578
flat angles C4'-P-C4' energy: -13.770
flat angles P-C4'-P energy: -11.448
tors. eta vs tors. theta energy: -10.808
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -159.577181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.577181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.639121 (E_RNA)
where:
Base-Base interactions energy: -117.123
where: short stacking energy: -34.517
Base-Backbone interact. energy: -0.565
local terms energy: -44.951003
where:
bonds (distance) C4'-P energy: -9.300
bonds (distance) P-C4' energy: -17.259
flat angles C4'-P-C4' energy: -11.646
flat angles P-C4'-P energy: -4.660
tors. eta vs tors. theta energy: -2.086
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: 6, replica: 2
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -174.167147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.167147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.191118 (E_RNA)
where:
Base-Base interactions energy: -109.688
where: short stacking energy: -47.502
Base-Backbone interact. energy: -0.102
local terms energy: -70.959564
where:
bonds (distance) C4'-P energy: -12.663
bonds (distance) P-C4' energy: -16.287
flat angles C4'-P-C4' energy: -20.052
flat angles P-C4'-P energy: -9.741
tors. eta vs tors. theta energy: -12.216
Dist. restrs. and SS energy: 4.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.559 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -145.667830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.667830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.679419 (E_RNA)
where:
Base-Base interactions energy: -96.550
where: short stacking energy: -26.440
Base-Backbone interact. energy: -0.023
local terms energy: -53.106496
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -11.163
flat angles P-C4'-P energy: -7.764
tors. eta vs tors. theta energy: -1.774
Dist. restrs. and SS energy: 4.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -139.351788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.351788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.015424 (E_RNA)
where:
Base-Base interactions energy: -95.047
where: short stacking energy: -35.882
Base-Backbone interact. energy: 0.128
local terms energy: -49.096776
where:
bonds (distance) C4'-P energy: -8.490
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -13.682
flat angles P-C4'-P energy: -2.412
tors. eta vs tors. theta energy: -5.696
Dist. restrs. and SS energy: 4.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -238.788497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.788497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.911406 (E_RNA)
where:
Base-Base interactions energy: -151.793
where: short stacking energy: -66.558
Base-Backbone interact. energy: -0.632
local terms energy: -86.485960
where:
bonds (distance) C4'-P energy: -16.897
bonds (distance) P-C4' energy: -18.489
flat angles C4'-P-C4' energy: -18.901
flat angles P-C4'-P energy: -13.473
tors. eta vs tors. theta energy: -18.725
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: 1
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -221.940069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.940069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.129722 (E_RNA)
where:
Base-Base interactions energy: -142.995
where: short stacking energy: -60.106
Base-Backbone interact. energy: -0.288
local terms energy: -79.370664
where:
bonds (distance) C4'-P energy: -15.871
bonds (distance) P-C4' energy: -18.458
flat angles C4'-P-C4' energy: -15.917
flat angles P-C4'-P energy: -10.371
tors. eta vs tors. theta energy: -18.754
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -217.487369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.487369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.631752 (E_RNA)
where:
Base-Base interactions energy: -142.828
where: short stacking energy: -58.760
Base-Backbone interact. energy: -0.132
local terms energy: -74.671628
where:
bonds (distance) C4'-P energy: -15.903
bonds (distance) P-C4' energy: -13.518
flat angles C4'-P-C4' energy: -17.044
flat angles P-C4'-P energy: -13.846
tors. eta vs tors. theta energy: -14.360
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -200.066508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.066508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.894248 (E_RNA)
where:
Base-Base interactions energy: -131.621
where: short stacking energy: -54.905
Base-Backbone interact. energy: -0.312
local terms energy: -70.591175
where:
bonds (distance) C4'-P energy: -17.146
bonds (distance) P-C4' energy: -16.271
flat angles C4'-P-C4' energy: -13.183
flat angles P-C4'-P energy: -12.185
tors. eta vs tors. theta energy: -11.807
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -173.190568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.190568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.679908 (E_RNA)
where:
Base-Base interactions energy: -114.243
where: short stacking energy: -42.479
Base-Backbone interact. energy: -0.125
local terms energy: -61.311803
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -13.727
flat angles C4'-P-C4' energy: -8.827
flat angles P-C4'-P energy: -9.703
tors. eta vs tors. theta energy: -10.021
Dist. restrs. and SS energy: 2.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -142.008910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.008910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.677389 (E_RNA)
where:
Base-Base interactions energy: -97.878
where: short stacking energy: -24.123
Base-Backbone interact. energy: -0.413
local terms energy: -48.386997
where:
bonds (distance) C4'-P energy: -15.274
bonds (distance) P-C4' energy: -11.155
flat angles C4'-P-C4' energy: -7.428
flat angles P-C4'-P energy: -5.339
tors. eta vs tors. theta energy: -9.190
Dist. restrs. and SS energy: 4.668 (S_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: 62
Temperature: 1.285714
Total energy: -126.730077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.730077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.780838 (E_RNA)
where:
Base-Base interactions energy: -77.775
where: short stacking energy: -33.923
Base-Backbone interact. energy: 0.759
local terms energy: -56.844791
where:
bonds (distance) C4'-P energy: -13.024
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -14.116
flat angles P-C4'-P energy: -7.839
tors. eta vs tors. theta energy: -3.534
Dist. restrs. and SS energy: 7.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -125.658849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.658849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.519128 (E_RNA)
where:
Base-Base interactions energy: -82.440
where: short stacking energy: -34.092
Base-Backbone interact. energy: -0.123
local terms energy: -51.955699
where:
bonds (distance) C4'-P energy: -14.446
bonds (distance) P-C4' energy: -14.520
flat angles C4'-P-C4' energy: -6.570
flat angles P-C4'-P energy: -8.254
tors. eta vs tors. theta energy: -8.166
Dist. restrs. and SS energy: 8.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -230.727544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.727544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.901864 (E_RNA)
where:
Base-Base interactions energy: -153.725
where: short stacking energy: -66.817
Base-Backbone interact. energy: -0.495
local terms energy: -76.681747
where:
bonds (distance) C4'-P energy: -10.037
bonds (distance) P-C4' energy: -18.697
flat angles C4'-P-C4' energy: -19.291
flat angles P-C4'-P energy: -11.146
tors. eta vs tors. theta energy: -17.511
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -226.451325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.451325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.855009 (E_RNA)
where:
Base-Base interactions energy: -143.181
where: short stacking energy: -60.316
Base-Backbone interact. energy: -0.437
local terms energy: -84.963715
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -20.606
flat angles C4'-P-C4' energy: -18.868
flat angles P-C4'-P energy: -8.504
tors. eta vs tors. theta energy: -19.770
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -217.960597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.960597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.021433 (E_RNA)
where:
Base-Base interactions energy: -136.336
where: short stacking energy: -46.269
Base-Backbone interact. energy: -0.075
local terms energy: -81.609962
where:
bonds (distance) C4'-P energy: -17.622
bonds (distance) P-C4' energy: -21.547
flat angles C4'-P-C4' energy: -15.148
flat angles P-C4'-P energy: -11.483
tors. eta vs tors. theta energy: -15.811
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: 4, replica: 2
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -185.309735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.309735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.116123 (E_RNA)
where:
Base-Base interactions energy: -125.072
where: short stacking energy: -50.012
Base-Backbone interact. energy: -0.413
local terms energy: -62.631858
where:
bonds (distance) C4'-P energy: -16.780
bonds (distance) P-C4' energy: -16.465
flat angles C4'-P-C4' energy: -9.526
flat angles P-C4'-P energy: -8.769
tors. eta vs tors. theta energy: -11.092
Dist. restrs. and SS energy: 2.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -202.569307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.569307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.968132 (E_RNA)
where:
Base-Base interactions energy: -134.310
where: short stacking energy: -54.710
Base-Backbone interact. energy: -1.088
local terms energy: -69.570401
where:
bonds (distance) C4'-P energy: -12.768
bonds (distance) P-C4' energy: -17.200
flat angles C4'-P-C4' energy: -15.641
flat angles P-C4'-P energy: -9.379
tors. eta vs tors. theta energy: -14.583
Dist. restrs. and SS energy: 2.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -138.971862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.971862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.682641 (E_RNA)
where:
Base-Base interactions energy: -95.045
where: short stacking energy: -26.936
Base-Backbone interact. energy: -0.200
local terms energy: -45.971098
where:
bonds (distance) C4'-P energy: -14.488
bonds (distance) P-C4' energy: -14.248
flat angles C4'-P-C4' energy: -13.535
flat angles P-C4'-P energy: -4.471
tors. eta vs tors. theta energy: 0.770
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -150.992573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.992573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.484434 (E_RNA)
where:
Base-Base interactions energy: -94.325
where: short stacking energy: -32.723
Base-Backbone interact. energy: 0.900
local terms energy: -61.060054
where:
bonds (distance) C4'-P energy: -12.895
bonds (distance) P-C4' energy: -14.212
flat angles C4'-P-C4' energy: -15.312
flat angles P-C4'-P energy: -6.815
tors. eta vs tors. theta energy: -11.827
Dist. restrs. and SS energy: 3.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -117.501715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.501715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.126360 (E_RNA)
where:
Base-Base interactions energy: -78.666
where: short stacking energy: -40.032
Base-Backbone interact. energy: -0.154
local terms energy: -50.307221
where:
bonds (distance) C4'-P energy: -12.683
bonds (distance) P-C4' energy: -13.623
flat angles C4'-P-C4' energy: -13.268
flat angles P-C4'-P energy: -2.686
tors. eta vs tors. theta energy: -8.048
Dist. restrs. and SS energy: 11.625 (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: 7
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -231.044897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.044897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.339572 (E_RNA)
where:
Base-Base interactions energy: -145.982
where: short stacking energy: -60.396
Base-Backbone interact. energy: -1.239
local terms energy: -84.595519
where:
bonds (distance) C4'-P energy: -18.110
bonds (distance) P-C4' energy: -19.505
flat angles C4'-P-C4' energy: -18.139
flat angles P-C4'-P energy: -12.188
tors. eta vs tors. theta energy: -16.654
Dist. restrs. and SS energy: 0.295 (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: 1
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -218.188159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.188159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.585867 (E_RNA)
where:
Base-Base interactions energy: -151.849
where: short stacking energy: -59.453
Base-Backbone interact. energy: 2.062
local terms energy: -70.295639
where:
bonds (distance) C4'-P energy: -17.151
bonds (distance) P-C4' energy: -16.433
flat angles C4'-P-C4' energy: -11.029
flat angles P-C4'-P energy: -10.694
tors. eta vs tors. theta energy: -14.989
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -201.443150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.443150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.734051 (E_RNA)
where:
Base-Base interactions energy: -130.742
where: short stacking energy: -52.367
Base-Backbone interact. energy: 2.368
local terms energy: -76.359434
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -17.214
flat angles P-C4'-P energy: -10.092
tors. eta vs tors. theta energy: -14.043
Dist. restrs. and SS energy: 3.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -211.100072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.100072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.363802 (E_RNA)
where:
Base-Base interactions energy: -134.071
where: short stacking energy: -60.341
Base-Backbone interact. energy: 1.259
local terms energy: -78.769673
where:
bonds (distance) C4'-P energy: -15.771
bonds (distance) P-C4' energy: -15.978
flat angles C4'-P-C4' energy: -19.479
flat angles P-C4'-P energy: -10.552
tors. eta vs tors. theta energy: -16.990
Dist. restrs. and SS energy: 0.264 (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: 64
Temperature: 1.157143
Total energy: -202.050467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.050467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.571044 (E_RNA)
where:
Base-Base interactions energy: -134.457
where: short stacking energy: -54.317
Base-Backbone interact. energy: -0.818
local terms energy: -68.701285
where:
bonds (distance) C4'-P energy: -15.299
bonds (distance) P-C4' energy: -12.791
flat angles C4'-P-C4' energy: -16.235
flat angles P-C4'-P energy: -8.348
tors. eta vs tors. theta energy: -16.027
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -145.221156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.221156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.863057 (E_RNA)
where:
Base-Base interactions energy: -93.079
where: short stacking energy: -30.575
Base-Backbone interact. energy: 3.951
local terms energy: -57.735080
where:
bonds (distance) C4'-P energy: -12.310
bonds (distance) P-C4' energy: -18.234
flat angles C4'-P-C4' energy: -16.241
flat angles P-C4'-P energy: -9.564
tors. eta vs tors. theta energy: -1.386
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -149.973043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.973043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.532411 (E_RNA)
where:
Base-Base interactions energy: -95.606
where: short stacking energy: -37.657
Base-Backbone interact. energy: -0.217
local terms energy: -56.709764
where:
bonds (distance) C4'-P energy: -14.051
bonds (distance) P-C4' energy: -15.425
flat angles C4'-P-C4' energy: -9.660
flat angles P-C4'-P energy: -7.823
tors. eta vs tors. theta energy: -9.752
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -145.736498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.736498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.059550 (E_RNA)
where:
Base-Base interactions energy: -95.486
where: short stacking energy: -32.501
Base-Backbone interact. energy: -0.240
local terms energy: -52.645901
where:
bonds (distance) C4'-P energy: -13.874
bonds (distance) P-C4' energy: -15.777
flat angles C4'-P-C4' energy: -14.467
flat angles P-C4'-P energy: -6.497
tors. eta vs tors. theta energy: -2.031
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -229.823576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.823576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.166505 (E_RNA)
where:
Base-Base interactions energy: -145.939
where: short stacking energy: -60.086
Base-Backbone interact. energy: -0.369
local terms energy: -84.295650
where:
bonds (distance) C4'-P energy: -19.663
bonds (distance) P-C4' energy: -19.327
flat angles C4'-P-C4' energy: -18.998
flat angles P-C4'-P energy: -11.768
tors. eta vs tors. theta energy: -14.539
Dist. restrs. and SS energy: 0.343 (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: 1
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -223.566445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.566445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.949634 (E_RNA)
where:
Base-Base interactions energy: -149.954
where: short stacking energy: -65.282
Base-Backbone interact. energy: -0.147
local terms energy: -76.154877
where:
bonds (distance) C4'-P energy: -8.353
bonds (distance) P-C4' energy: -19.035
flat angles C4'-P-C4' energy: -15.985
flat angles P-C4'-P energy: -12.138
tors. eta vs tors. theta energy: -20.644
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -199.450741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.450741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.478224 (E_RNA)
where:
Base-Base interactions energy: -133.887
where: short stacking energy: -50.354
Base-Backbone interact. energy: -0.610
local terms energy: -67.981672
where:
bonds (distance) C4'-P energy: -12.498
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -14.837
flat angles P-C4'-P energy: -5.628
tors. eta vs tors. theta energy: -15.027
Dist. restrs. and SS energy: 3.027 (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: 5
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -201.650178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.650178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.691442 (E_RNA)
where:
Base-Base interactions energy: -133.545
where: short stacking energy: -50.999
Base-Backbone interact. energy: -0.118
local terms energy: -68.028217
where:
bonds (distance) C4'-P energy: -15.402
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -13.139
flat angles P-C4'-P energy: -8.560
tors. eta vs tors. theta energy: -12.078
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -187.720603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.720603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.518000 (E_RNA)
where:
Base-Base interactions energy: -121.029
where: short stacking energy: -49.512
Base-Backbone interact. energy: -0.572
local terms energy: -68.161677
where:
bonds (distance) C4'-P energy: -11.591
bonds (distance) P-C4' energy: -16.367
flat angles C4'-P-C4' energy: -17.858
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: -12.886
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -148.752936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.752936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.433465 (E_RNA)
where:
Base-Base interactions energy: -98.355
where: short stacking energy: -37.969
Base-Backbone interact. energy: -0.164
local terms energy: -52.914443
where:
bonds (distance) C4'-P energy: -4.121
bonds (distance) P-C4' energy: -17.329
flat angles C4'-P-C4' energy: -14.251
flat angles P-C4'-P energy: -6.626
tors. eta vs tors. theta energy: -10.588
Dist. restrs. and SS energy: 2.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -131.967945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.967945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.083805 (E_RNA)
where:
Base-Base interactions energy: -98.577
where: short stacking energy: -36.001
Base-Backbone interact. energy: -0.209
local terms energy: -39.298253
where:
bonds (distance) C4'-P energy: -10.005
bonds (distance) P-C4' energy: -14.706
flat angles C4'-P-C4' energy: -4.854
flat angles P-C4'-P energy: -8.775
tors. eta vs tors. theta energy: -0.958
Dist. restrs. and SS energy: 6.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -99.819808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.819808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.256836 (E_RNA)
where:
Base-Base interactions energy: -65.481
where: short stacking energy: -24.429
Base-Backbone interact. energy: 0.152
local terms energy: -44.927613
where:
bonds (distance) C4'-P energy: -9.800
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -13.436
flat angles P-C4'-P energy: -6.390
tors. eta vs tors. theta energy: 2.251
Dist. restrs. and SS energy: 10.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -219.626166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.626166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.155403 (E_RNA)
where:
Base-Base interactions energy: -139.209
where: short stacking energy: -51.650
Base-Backbone interact. energy: -0.534
local terms energy: -81.070436
where:
bonds (distance) C4'-P energy: -14.605
bonds (distance) P-C4' energy: -20.806
flat angles C4'-P-C4' energy: -19.596
flat angles P-C4'-P energy: -11.917
tors. eta vs tors. theta energy: -14.147
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -210.886281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.886281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.087833 (E_RNA)
where:
Base-Base interactions energy: -143.164
where: short stacking energy: -61.323
Base-Backbone interact. energy: -0.397
local terms energy: -68.621561
where:
bonds (distance) C4'-P energy: -14.655
bonds (distance) P-C4' energy: -17.516
flat angles C4'-P-C4' energy: -9.246
flat angles P-C4'-P energy: -11.361
tors. eta vs tors. theta energy: -15.844
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -219.566977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.566977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.433019 (E_RNA)
where:
Base-Base interactions energy: -147.089
where: short stacking energy: -62.661
Base-Backbone interact. energy: -0.368
local terms energy: -72.975972
where:
bonds (distance) C4'-P energy: -13.208
bonds (distance) P-C4' energy: -16.374
flat angles C4'-P-C4' energy: -15.696
flat angles P-C4'-P energy: -12.029
tors. eta vs tors. theta energy: -15.670
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: 4, replica: 2
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -187.543357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.543357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.645680 (E_RNA)
where:
Base-Base interactions energy: -126.483
where: short stacking energy: -58.749
Base-Backbone interact. energy: -0.178
local terms energy: -63.984264
where:
bonds (distance) C4'-P energy: -13.637
bonds (distance) P-C4' energy: -13.520
flat angles C4'-P-C4' energy: -12.421
flat angles P-C4'-P energy: -7.248
tors. eta vs tors. theta energy: -17.158
Dist. restrs. and SS energy: 3.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -179.002797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.002797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.025767 (E_RNA)
where:
Base-Base interactions energy: -112.748
where: short stacking energy: -41.971
Base-Backbone interact. energy: -1.110
local terms energy: -67.167140
where:
bonds (distance) C4'-P energy: -9.702
bonds (distance) P-C4' energy: -18.419
flat angles C4'-P-C4' energy: -18.414
flat angles P-C4'-P energy: -12.774
tors. eta vs tors. theta energy: -7.858
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -160.203850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.203850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.066967 (E_RNA)
where:
Base-Base interactions energy: -105.836
where: short stacking energy: -44.901
Base-Backbone interact. energy: -0.025
local terms energy: -60.280639
where:
bonds (distance) C4'-P energy: -17.436
bonds (distance) P-C4' energy: -13.769
flat angles C4'-P-C4' energy: -10.725
flat angles P-C4'-P energy: -6.977
tors. eta vs tors. theta energy: -11.374
Dist. restrs. and SS energy: 5.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -132.872104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.872104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.859510 (E_RNA)
where:
Base-Base interactions energy: -87.593
where: short stacking energy: -25.038
Base-Backbone interact. energy: -0.184
local terms energy: -49.311096
where:
bonds (distance) C4'-P energy: -12.704
bonds (distance) P-C4' energy: -14.971
flat angles C4'-P-C4' energy: -3.735
flat angles P-C4'-P energy: -11.146
tors. eta vs tors. theta energy: -6.755
Dist. restrs. and SS energy: 2.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -118.451437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.451437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.471956 (E_RNA)
where:
Base-Base interactions energy: -80.285
where: short stacking energy: -26.413
Base-Backbone interact. energy: -1.036
local terms energy: -39.151177
where:
bonds (distance) C4'-P energy: -19.543
bonds (distance) P-C4' energy: -15.244
flat angles C4'-P-C4' energy: -6.911
flat angles P-C4'-P energy: 2.927
tors. eta vs tors. theta energy: -0.381
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -229.389975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.389975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.715673 (E_RNA)
where:
Base-Base interactions energy: -149.962
where: short stacking energy: -59.672
Base-Backbone interact. energy: -0.741
local terms energy: -79.012957
where:
bonds (distance) C4'-P energy: -16.405
bonds (distance) P-C4' energy: -17.970
flat angles C4'-P-C4' energy: -12.880
flat angles P-C4'-P energy: -13.775
tors. eta vs tors. theta energy: -17.982
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -220.478514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.478514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.705233 (E_RNA)
where:
Base-Base interactions energy: -144.572
where: short stacking energy: -60.901
Base-Backbone interact. energy: -0.305
local terms energy: -76.475703
where:
bonds (distance) C4'-P energy: -17.398
bonds (distance) P-C4' energy: -18.421
flat angles C4'-P-C4' energy: -15.663
flat angles P-C4'-P energy: -9.014
tors. eta vs tors. theta energy: -15.979
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -220.826334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.826334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.850244 (E_RNA)
where:
Base-Base interactions energy: -147.815
where: short stacking energy: -62.228
Base-Backbone interact. energy: -0.109
local terms energy: -73.113682
where:
bonds (distance) C4'-P energy: -15.553
bonds (distance) P-C4' energy: -14.490
flat angles C4'-P-C4' energy: -15.793
flat angles P-C4'-P energy: -12.318
tors. eta vs tors. theta energy: -14.960
Dist. restrs. and SS energy: 0.024 (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: 2
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -178.596287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.596287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.371775 (E_RNA)
where:
Base-Base interactions energy: -119.262
where: short stacking energy: -42.923
Base-Backbone interact. energy: -0.091
local terms energy: -63.018161
where:
bonds (distance) C4'-P energy: -17.411
bonds (distance) P-C4' energy: -13.102
flat angles C4'-P-C4' energy: -14.266
flat angles P-C4'-P energy: -9.940
tors. eta vs tors. theta energy: -8.299
Dist. restrs. and SS energy: 3.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -183.213603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.213603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.850936 (E_RNA)
where:
Base-Base interactions energy: -120.988
where: short stacking energy: -43.577
Base-Backbone interact. energy: -0.460
local terms energy: -64.166862
where:
bonds (distance) C4'-P energy: -13.955
bonds (distance) P-C4' energy: -15.325
flat angles C4'-P-C4' energy: -14.567
flat angles P-C4'-P energy: -8.957
tors. eta vs tors. theta energy: -11.364
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -146.554625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.554625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.849823 (E_RNA)
where:
Base-Base interactions energy: -101.913
where: short stacking energy: -45.297
Base-Backbone interact. energy: 1.205
local terms energy: -50.141836
where:
bonds (distance) C4'-P energy: -12.274
bonds (distance) P-C4' energy: -12.584
flat angles C4'-P-C4' energy: -7.445
flat angles P-C4'-P energy: -6.758
tors. eta vs tors. theta energy: -11.080
Dist. restrs. and SS energy: 4.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -156.378165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.378165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.234393 (E_RNA)
where:
Base-Base interactions energy: -110.449
where: short stacking energy: -43.362
Base-Backbone interact. energy: -0.252
local terms energy: -51.431388
where:
bonds (distance) C4'-P energy: -10.247
bonds (distance) P-C4' energy: -11.215
flat angles C4'-P-C4' energy: -14.681
flat angles P-C4'-P energy: -7.988
tors. eta vs tors. theta energy: -7.300
Dist. restrs. and SS energy: 4.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -125.835165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.835165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.447982 (E_RNA)
where:
Base-Base interactions energy: -74.928
where: short stacking energy: -35.141
Base-Backbone interact. energy: -0.128
local terms energy: -53.391343
where:
bonds (distance) C4'-P energy: -11.441
bonds (distance) P-C4' energy: -17.337
flat angles C4'-P-C4' energy: -13.522
flat angles P-C4'-P energy: -3.797
tors. eta vs tors. theta energy: -7.295
Dist. restrs. and SS energy: 2.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -237.998112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.998112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.560580 (E_RNA)
where:
Base-Base interactions energy: -147.893
where: short stacking energy: -65.725
Base-Backbone interact. energy: -0.654
local terms energy: -90.014233
where:
bonds (distance) C4'-P energy: -19.050
bonds (distance) P-C4' energy: -19.528
flat angles C4'-P-C4' energy: -19.052
flat angles P-C4'-P energy: -11.941
tors. eta vs tors. theta energy: -20.443
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: 5
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -213.510856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.510856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.657309 (E_RNA)
where:
Base-Base interactions energy: -143.115
where: short stacking energy: -60.812
Base-Backbone interact. energy: -0.312
local terms energy: -70.229512
where:
bonds (distance) C4'-P energy: -15.316
bonds (distance) P-C4' energy: -19.703
flat angles C4'-P-C4' energy: -9.106
flat angles P-C4'-P energy: -12.628
tors. eta vs tors. theta energy: -13.477
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: 1
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -222.825077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.825077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.177459 (E_RNA)
where:
Base-Base interactions energy: -144.780
where: short stacking energy: -60.220
Base-Backbone interact. energy: -0.499
local terms energy: -77.898665
where:
bonds (distance) C4'-P energy: -13.025
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -16.612
flat angles P-C4'-P energy: -11.365
tors. eta vs tors. theta energy: -20.047
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -182.533557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.533557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.159274 (E_RNA)
where:
Base-Base interactions energy: -116.679
where: short stacking energy: -42.709
Base-Backbone interact. energy: -0.191
local terms energy: -69.288673
where:
bonds (distance) C4'-P energy: -17.708
bonds (distance) P-C4' energy: -16.451
flat angles C4'-P-C4' energy: -8.907
flat angles P-C4'-P energy: -12.504
tors. eta vs tors. theta energy: -13.719
Dist. restrs. and SS energy: 3.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -156.707522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.707522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.742981 (E_RNA)
where:
Base-Base interactions energy: -98.330
where: short stacking energy: -37.465
Base-Backbone interact. energy: 0.511
local terms energy: -62.923927
where:
bonds (distance) C4'-P energy: -14.680
bonds (distance) P-C4' energy: -15.824
flat angles C4'-P-C4' energy: -16.527
flat angles P-C4'-P energy: -6.707
tors. eta vs tors. theta energy: -9.185
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: 4
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -177.861553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.861553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.750034 (E_RNA)
where:
Base-Base interactions energy: -117.917
where: short stacking energy: -44.692
Base-Backbone interact. energy: -0.220
local terms energy: -61.767544
where:
bonds (distance) C4'-P energy: -10.866
bonds (distance) P-C4' energy: -17.476
flat angles C4'-P-C4' energy: -12.907
flat angles P-C4'-P energy: -8.934
tors. eta vs tors. theta energy: -11.586
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -175.496762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.496762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.311232 (E_RNA)
where:
Base-Base interactions energy: -110.288
where: short stacking energy: -40.638
Base-Backbone interact. energy: -0.437
local terms energy: -69.427402
where:
bonds (distance) C4'-P energy: -12.713
bonds (distance) P-C4' energy: -16.533
flat angles C4'-P-C4' energy: -16.212
flat angles P-C4'-P energy: -10.164
tors. eta vs tors. theta energy: -13.805
Dist. restrs. and SS energy: 2.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -128.752580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.752580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.987680 (E_RNA)
where:
Base-Base interactions energy: -84.465
where: short stacking energy: -28.878
Base-Backbone interact. energy: -0.364
local terms energy: -49.158667
where:
bonds (distance) C4'-P energy: -12.851
bonds (distance) P-C4' energy: -16.998
flat angles C4'-P-C4' energy: -8.495
flat angles P-C4'-P energy: -7.239
tors. eta vs tors. theta energy: -3.576
Dist. restrs. and SS energy: 5.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -240.729814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.729814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.951994 (E_RNA)
where:
Base-Base interactions energy: -157.119
where: short stacking energy: -68.674
Base-Backbone interact. energy: -0.562
local terms energy: -84.639333
where:
bonds (distance) C4'-P energy: -14.858
bonds (distance) P-C4' energy: -18.117
flat angles C4'-P-C4' energy: -19.004
flat angles P-C4'-P energy: -12.617
tors. eta vs tors. theta energy: -20.043
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -226.964550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.964550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.242062 (E_RNA)
where:
Base-Base interactions energy: -146.615
where: short stacking energy: -66.056
Base-Backbone interact. energy: -0.574
local terms energy: -80.052459
where:
bonds (distance) C4'-P energy: -15.043
bonds (distance) P-C4' energy: -18.996
flat angles C4'-P-C4' energy: -14.720
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -17.717
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: 5
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -210.994079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.994079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.336672 (E_RNA)
where:
Base-Base interactions energy: -137.571
where: short stacking energy: -53.894
Base-Backbone interact. energy: -0.781
local terms energy: -72.984577
where:
bonds (distance) C4'-P energy: -11.785
bonds (distance) P-C4' energy: -16.227
flat angles C4'-P-C4' energy: -18.561
flat angles P-C4'-P energy: -12.720
tors. eta vs tors. theta energy: -13.692
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -203.644221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.644221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.271830 (E_RNA)
where:
Base-Base interactions energy: -136.906
where: short stacking energy: -67.854
Base-Backbone interact. energy: -0.881
local terms energy: -68.485337
where:
bonds (distance) C4'-P energy: -14.464
bonds (distance) P-C4' energy: -15.386
flat angles C4'-P-C4' energy: -11.791
flat angles P-C4'-P energy: -8.028
tors. eta vs tors. theta energy: -18.817
Dist. restrs. and SS energy: 2.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -148.512568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.512568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.421140 (E_RNA)
where:
Base-Base interactions energy: -93.104
where: short stacking energy: -32.959
Base-Backbone interact. energy: -0.319
local terms energy: -61.554375
where:
bonds (distance) C4'-P energy: -16.609
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -14.242
flat angles P-C4'-P energy: -8.687
tors. eta vs tors. theta energy: -5.089
Dist. restrs. and SS energy: 3.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.557 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -158.541072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.541072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.617311 (E_RNA)
where:
Base-Base interactions energy: -99.103
where: short stacking energy: -33.067
Base-Backbone interact. energy: -0.104
local terms energy: -63.410553
where:
bonds (distance) C4'-P energy: -10.949
bonds (distance) P-C4' energy: -13.552
flat angles C4'-P-C4' energy: -16.546
flat angles P-C4'-P energy: -13.702
tors. eta vs tors. theta energy: -8.662
Dist. restrs. and SS energy: 4.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -171.368507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.368507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.022694 (E_RNA)
where:
Base-Base interactions energy: -117.269
where: short stacking energy: -46.122
Base-Backbone interact. energy: -0.186
local terms energy: -55.279047
where:
bonds (distance) C4'-P energy: -14.530
bonds (distance) P-C4' energy: -10.070
flat angles C4'-P-C4' energy: -10.997
flat angles P-C4'-P energy: -10.930
tors. eta vs tors. theta energy: -8.752
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -100.137171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.137171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.608253 (E_RNA)
where:
Base-Base interactions energy: -63.982
where: short stacking energy: -28.535
Base-Backbone interact. energy: 3.077
local terms energy: -44.577843
where:
bonds (distance) C4'-P energy: -4.096
bonds (distance) P-C4' energy: -16.211
flat angles C4'-P-C4' energy: -14.734
flat angles P-C4'-P energy: -5.880
tors. eta vs tors. theta energy: -3.656
Dist. restrs. and SS energy: 4.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -234.805973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.805973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.829366 (E_RNA)
where:
Base-Base interactions energy: -152.756
where: short stacking energy: -62.286
Base-Backbone interact. energy: -0.513
local terms energy: -82.000117
where:
bonds (distance) C4'-P energy: -15.755
bonds (distance) P-C4' energy: -17.158
flat angles C4'-P-C4' energy: -19.469
flat angles P-C4'-P energy: -10.738
tors. eta vs tors. theta energy: -18.881
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -226.942207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.942207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.010144 (E_RNA)
where:
Base-Base interactions energy: -151.869
where: short stacking energy: -65.692
Base-Backbone interact. energy: -0.465
local terms energy: -75.204617
where:
bonds (distance) C4'-P energy: -16.091
bonds (distance) P-C4' energy: -17.859
flat angles C4'-P-C4' energy: -13.885
flat angles P-C4'-P energy: -9.229
tors. eta vs tors. theta energy: -18.142
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -206.460392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.460392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.674082 (E_RNA)
where:
Base-Base interactions energy: -136.499
where: short stacking energy: -59.201
Base-Backbone interact. energy: -0.204
local terms energy: -73.201304
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -16.364
flat angles C4'-P-C4' energy: -11.100
flat angles P-C4'-P energy: -10.801
tors. eta vs tors. theta energy: -18.188
Dist. restrs. and SS energy: 3.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -200.224172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.224172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.562628 (E_RNA)
where:
Base-Base interactions energy: -133.426
where: short stacking energy: -54.387
Base-Backbone interact. energy: -0.363
local terms energy: -66.773754
where:
bonds (distance) C4'-P energy: -17.374
bonds (distance) P-C4' energy: -13.875
flat angles C4'-P-C4' energy: -15.228
flat angles P-C4'-P energy: -9.859
tors. eta vs tors. theta energy: -10.438
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: 3
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -186.002825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.002825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.656286 (E_RNA)
where:
Base-Base interactions energy: -119.029
where: short stacking energy: -35.519
Base-Backbone interact. energy: -0.206
local terms energy: -69.742920
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -14.462
flat angles C4'-P-C4' energy: -16.024
flat angles P-C4'-P energy: -9.989
tors. eta vs tors. theta energy: -14.576
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -137.281928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.281928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.254947 (E_RNA)
where:
Base-Base interactions energy: -87.437
where: short stacking energy: -39.377
Base-Backbone interact. energy: 0.324
local terms energy: -58.857138
where:
bonds (distance) C4'-P energy: -13.379
bonds (distance) P-C4' energy: -18.439
flat angles C4'-P-C4' energy: -8.346
flat angles P-C4'-P energy: -10.221
tors. eta vs tors. theta energy: -8.472
Dist. restrs. and SS energy: 7.973 (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: 70
Temperature: 1.285714
Total energy: -166.945364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.945364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.964783 (E_RNA)
where:
Base-Base interactions energy: -119.180
where: short stacking energy: -51.123
Base-Backbone interact. energy: 1.277
local terms energy: -54.246678
where:
bonds (distance) C4'-P energy: -11.249
bonds (distance) P-C4' energy: -16.250
flat angles C4'-P-C4' energy: -13.608
flat angles P-C4'-P energy: -3.433
tors. eta vs tors. theta energy: -9.707
Dist. restrs. and SS energy: 4.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -107.274965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.274965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.947629 (E_RNA)
where:
Base-Base interactions energy: -66.797
where: short stacking energy: -24.248
Base-Backbone interact. energy: 0.838
local terms energy: -51.122006
where:
bonds (distance) C4'-P energy: -14.787
bonds (distance) P-C4' energy: -14.415
flat angles C4'-P-C4' energy: -9.493
flat angles P-C4'-P energy: -9.703
tors. eta vs tors. theta energy: -2.725
Dist. restrs. and SS energy: 8.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -235.447387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.447387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.568297 (E_RNA)
where:
Base-Base interactions energy: -151.030
where: short stacking energy: -66.517
Base-Backbone interact. energy: 1.780
local terms energy: -87.876808
where:
bonds (distance) C4'-P energy: -18.045
bonds (distance) P-C4' energy: -18.371
flat angles C4'-P-C4' energy: -18.246
flat angles P-C4'-P energy: -13.948
tors. eta vs tors. theta energy: -19.267
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -208.139403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.139403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.280003 (E_RNA)
where:
Base-Base interactions energy: -133.156
where: short stacking energy: -58.881
Base-Backbone interact. energy: -0.378
local terms energy: -78.591762
where:
bonds (distance) C4'-P energy: -16.877
bonds (distance) P-C4' energy: -18.994
flat angles C4'-P-C4' energy: -11.144
flat angles P-C4'-P energy: -11.953
tors. eta vs tors. theta energy: -19.623
Dist. restrs. and SS energy: 3.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -230.031567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.031567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.375932 (E_RNA)
where:
Base-Base interactions energy: -153.776
where: short stacking energy: -62.359
Base-Backbone interact. energy: -0.813
local terms energy: -75.787024
where:
bonds (distance) C4'-P energy: -14.777
bonds (distance) P-C4' energy: -17.127
flat angles C4'-P-C4' energy: -13.552
flat angles P-C4'-P energy: -12.395
tors. eta vs tors. theta energy: -17.935
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: 4, replica: 3
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -189.953290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.953290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.316098 (E_RNA)
where:
Base-Base interactions energy: -119.009
where: short stacking energy: -45.664
Base-Backbone interact. energy: -0.179
local terms energy: -74.615650
where:
bonds (distance) C4'-P energy: -14.986
bonds (distance) P-C4' energy: -16.796
flat angles C4'-P-C4' energy: -17.201
flat angles P-C4'-P energy: -10.825
tors. eta vs tors. theta energy: -14.807
Dist. restrs. and SS energy: 3.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -191.752299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.752299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.441628 (E_RNA)
where:
Base-Base interactions energy: -132.485
where: short stacking energy: -55.103
Base-Backbone interact. energy: -0.290
local terms energy: -59.666402
where:
bonds (distance) C4'-P energy: -13.783
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -11.363
flat angles P-C4'-P energy: -6.396
tors. eta vs tors. theta energy: -11.218
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: 6, replica: 4
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -177.358232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.358232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.352589 (E_RNA)
where:
Base-Base interactions energy: -121.272
where: short stacking energy: -47.109
Base-Backbone interact. energy: -0.271
local terms energy: -58.810493
where:
bonds (distance) C4'-P energy: -16.284
bonds (distance) P-C4' energy: -13.420
flat angles C4'-P-C4' energy: -10.334
flat angles P-C4'-P energy: -5.252
tors. eta vs tors. theta energy: -13.520
Dist. restrs. and SS energy: 2.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -126.371979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.371979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.939119 (E_RNA)
where:
Base-Base interactions energy: -90.165
where: short stacking energy: -38.341
Base-Backbone interact. energy: -0.312
local terms energy: -49.985026
where:
bonds (distance) C4'-P energy: -13.096
bonds (distance) P-C4' energy: -10.771
flat angles C4'-P-C4' energy: -12.852
flat angles P-C4'-P energy: -6.004
tors. eta vs tors. theta energy: -7.263
Dist. restrs. and SS energy: 10.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.523 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -94.535670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.535670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.232581 (E_RNA)
where:
Base-Base interactions energy: -62.744
where: short stacking energy: -16.102
Base-Backbone interact. energy: -0.499
local terms energy: -39.989812
where:
bonds (distance) C4'-P energy: -8.469
bonds (distance) P-C4' energy: -15.337
flat angles C4'-P-C4' energy: -11.118
flat angles P-C4'-P energy: -6.784
tors. eta vs tors. theta energy: 1.717
Dist. restrs. and SS energy: 8.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -239.293708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.293708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.418410 (E_RNA)
where:
Base-Base interactions energy: -154.063
where: short stacking energy: -71.869
Base-Backbone interact. energy: -0.045
local terms energy: -86.550877
where:
bonds (distance) C4'-P energy: -14.898
bonds (distance) P-C4' energy: -19.784
flat angles C4'-P-C4' energy: -20.288
flat angles P-C4'-P energy: -11.456
tors. eta vs tors. theta energy: -20.124
Dist. restrs. and SS energy: 0.125 (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: 2
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -209.589985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.589985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.434790 (E_RNA)
where:
Base-Base interactions energy: -141.960
where: short stacking energy: -66.156
Base-Backbone interact. energy: -0.378
local terms energy: -75.384754
where:
bonds (distance) C4'-P energy: -14.264
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -13.759
flat angles P-C4'-P energy: -10.037
tors. eta vs tors. theta energy: -18.206
Dist. restrs. and SS energy: 7.845 (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: 7
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -224.866528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.866528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.097514 (E_RNA)
where:
Base-Base interactions energy: -143.362
where: short stacking energy: -65.342
Base-Backbone interact. energy: -0.909
local terms energy: -80.825716
where:
bonds (distance) C4'-P energy: -13.022
bonds (distance) P-C4' energy: -16.238
flat angles C4'-P-C4' energy: -19.892
flat angles P-C4'-P energy: -13.039
tors. eta vs tors. theta energy: -18.635
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: 3
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -188.438691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.438691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.809193 (E_RNA)
where:
Base-Base interactions energy: -126.885
where: short stacking energy: -48.972
Base-Backbone interact. energy: -0.107
local terms energy: -66.277082
where:
bonds (distance) C4'-P energy: -16.376
bonds (distance) P-C4' energy: -14.561
flat angles C4'-P-C4' energy: -13.391
flat angles P-C4'-P energy: -11.812
tors. eta vs tors. theta energy: -10.138
Dist. restrs. and SS energy: 4.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -190.599100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.599100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.653099 (E_RNA)
where:
Base-Base interactions energy: -126.197
where: short stacking energy: -42.479
Base-Backbone interact. energy: 1.423
local terms energy: -66.380103
where:
bonds (distance) C4'-P energy: -13.481
bonds (distance) P-C4' energy: -16.831
flat angles C4'-P-C4' energy: -14.643
flat angles P-C4'-P energy: -9.962
tors. eta vs tors. theta energy: -11.464
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -175.757168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.757168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.804687 (E_RNA)
where:
Base-Base interactions energy: -113.946
where: short stacking energy: -42.279
Base-Backbone interact. energy: 0.366
local terms energy: -63.224177
where:
bonds (distance) C4'-P energy: -12.553
bonds (distance) P-C4' energy: -14.634
flat angles C4'-P-C4' energy: -15.689
flat angles P-C4'-P energy: -10.644
tors. eta vs tors. theta energy: -9.704
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -104.583965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.583965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.297970 (E_RNA)
where:
Base-Base interactions energy: -70.472
where: short stacking energy: -29.973
Base-Backbone interact. energy: 0.317
local terms energy: -42.143398
where:
bonds (distance) C4'-P energy: -6.841
bonds (distance) P-C4' energy: -15.322
flat angles C4'-P-C4' energy: 0.389
flat angles P-C4'-P energy: -10.594
tors. eta vs tors. theta energy: -9.776
Dist. restrs. and SS energy: 7.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -93.195121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.195121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.197833 (E_RNA)
where:
Base-Base interactions energy: -56.356
where: short stacking energy: -15.121
Base-Backbone interact. energy: 0.819
local terms energy: -47.660930
where:
bonds (distance) C4'-P energy: -13.999
bonds (distance) P-C4' energy: -11.983
flat angles C4'-P-C4' energy: -10.270
flat angles P-C4'-P energy: -8.417
tors. eta vs tors. theta energy: -2.992
Dist. restrs. and SS energy: 10.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -231.474102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.474102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.661026 (E_RNA)
where:
Base-Base interactions energy: -145.513
where: short stacking energy: -58.410
Base-Backbone interact. energy: -0.499
local terms energy: -86.007630
where:
bonds (distance) C4'-P energy: -18.847
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -15.724
flat angles P-C4'-P energy: -16.798
tors. eta vs tors. theta energy: -15.953
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -233.347672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.347672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.503864 (E_RNA)
where:
Base-Base interactions energy: -155.387
where: short stacking energy: -66.075
Base-Backbone interact. energy: -0.779
local terms energy: -77.337023
where:
bonds (distance) C4'-P energy: -13.498
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -16.155
flat angles P-C4'-P energy: -11.028
tors. eta vs tors. theta energy: -17.791
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -203.118728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.118728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.697112 (E_RNA)
where:
Base-Base interactions energy: -130.372
where: short stacking energy: -52.344
Base-Backbone interact. energy: 0.672
local terms energy: -75.193242
where:
bonds (distance) C4'-P energy: -15.088
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -11.300
flat angles P-C4'-P energy: -13.827
tors. eta vs tors. theta energy: -15.092
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -197.046029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.046029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.714356 (E_RNA)
where:
Base-Base interactions energy: -121.724
where: short stacking energy: -48.477
Base-Backbone interact. energy: 0.352
local terms energy: -77.627092
where:
bonds (distance) C4'-P energy: -17.237
bonds (distance) P-C4' energy: -18.355
flat angles C4'-P-C4' energy: -16.493
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -13.237
Dist. restrs. and SS energy: 0.668 (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: 3
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -181.927263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.927263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.769158 (E_RNA)
where:
Base-Base interactions energy: -120.410
where: short stacking energy: -49.175
Base-Backbone interact. energy: 1.040
local terms energy: -66.776642
where:
bonds (distance) C4'-P energy: -12.461
bonds (distance) P-C4' energy: -15.107
flat angles C4'-P-C4' energy: -16.011
flat angles P-C4'-P energy: -11.397
tors. eta vs tors. theta energy: -11.800
Dist. restrs. and SS energy: 3.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -173.139928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.139928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.307647 (E_RNA)
where:
Base-Base interactions energy: -115.878
where: short stacking energy: -42.736
Base-Backbone interact. energy: -0.149
local terms energy: -59.644619
where:
bonds (distance) C4'-P energy: -13.586
bonds (distance) P-C4' energy: -11.324
flat angles C4'-P-C4' energy: -11.343
flat angles P-C4'-P energy: -10.136
tors. eta vs tors. theta energy: -13.256
Dist. restrs. and SS energy: 0.168 (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: 8
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -117.401821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.401821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.234492 (E_RNA)
where:
Base-Base interactions energy: -76.663
where: short stacking energy: -39.521
Base-Backbone interact. energy: 0.136
local terms energy: -59.707824
where:
bonds (distance) C4'-P energy: -13.521
bonds (distance) P-C4' energy: -16.098
flat angles C4'-P-C4' energy: -13.351
flat angles P-C4'-P energy: -9.904
tors. eta vs tors. theta energy: -6.835
Dist. restrs. and SS energy: 18.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -121.125641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.125641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.564510 (E_RNA)
where:
Base-Base interactions energy: -73.851
where: short stacking energy: -30.092
Base-Backbone interact. energy: -0.133
local terms energy: -52.580607
where:
bonds (distance) C4'-P energy: -10.750
bonds (distance) P-C4' energy: -16.647
flat angles C4'-P-C4' energy: -7.840
flat angles P-C4'-P energy: -7.181
tors. eta vs tors. theta energy: -10.163
Dist. restrs. and SS energy: 5.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -235.453345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.453345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.542924 (E_RNA)
where:
Base-Base interactions energy: -158.237
where: short stacking energy: -73.544
Base-Backbone interact. energy: -0.578
local terms energy: -76.727758
where:
bonds (distance) C4'-P energy: -11.797
bonds (distance) P-C4' energy: -16.563
flat angles C4'-P-C4' energy: -14.189
flat angles P-C4'-P energy: -16.132
tors. eta vs tors. theta energy: -18.047
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: 1
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -234.441796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.441796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.447553 (E_RNA)
where:
Base-Base interactions energy: -149.123
where: short stacking energy: -64.255
Base-Backbone interact. energy: -0.050
local terms energy: -86.490710
where:
bonds (distance) C4'-P energy: -18.600
bonds (distance) P-C4' energy: -19.621
flat angles C4'-P-C4' energy: -13.302
flat angles P-C4'-P energy: -13.076
tors. eta vs tors. theta energy: -21.892
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -202.803906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.803906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.086164 (E_RNA)
where:
Base-Base interactions energy: -134.155
where: short stacking energy: -58.213
Base-Backbone interact. energy: -0.025
local terms energy: -68.906393
where:
bonds (distance) C4'-P energy: -13.750
bonds (distance) P-C4' energy: -20.105
flat angles C4'-P-C4' energy: -11.967
flat angles P-C4'-P energy: -8.050
tors. eta vs tors. theta energy: -15.034
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: 4, replica: 2
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -194.359297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.359297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.223354 (E_RNA)
where:
Base-Base interactions energy: -127.819
where: short stacking energy: -52.299
Base-Backbone interact. energy: -0.085
local terms energy: -71.257652
where:
bonds (distance) C4'-P energy: -13.652
bonds (distance) P-C4' energy: -18.168
flat angles C4'-P-C4' energy: -16.443
flat angles P-C4'-P energy: -10.076
tors. eta vs tors. theta energy: -12.919
Dist. restrs. and SS energy: 2.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -188.904549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.904549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.600656 (E_RNA)
where:
Base-Base interactions energy: -123.078
where: short stacking energy: -48.865
Base-Backbone interact. energy: 1.321
local terms energy: -67.843882
where:
bonds (distance) C4'-P energy: -11.514
bonds (distance) P-C4' energy: -16.212
flat angles C4'-P-C4' energy: -16.727
flat angles P-C4'-P energy: -12.252
tors. eta vs tors. theta energy: -11.138
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: 6, replica: 3
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -174.409634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.409634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.032543 (E_RNA)
where:
Base-Base interactions energy: -118.625
where: short stacking energy: -33.733
Base-Backbone interact. energy: 0.725
local terms energy: -61.560600
where:
bonds (distance) C4'-P energy: -9.604
bonds (distance) P-C4' energy: -18.928
flat angles C4'-P-C4' energy: -12.191
flat angles P-C4'-P energy: -11.064
tors. eta vs tors. theta energy: -9.774
Dist. restrs. and SS energy: 4.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -79.367529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.367529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.476829 (E_RNA)
where:
Base-Base interactions energy: -45.365
where: short stacking energy: -17.901
Base-Backbone interact. energy: -0.752
local terms energy: -46.359513
where:
bonds (distance) C4'-P energy: -16.923
bonds (distance) P-C4' energy: -13.305
flat angles C4'-P-C4' energy: -11.780
flat angles P-C4'-P energy: -5.840
tors. eta vs tors. theta energy: 1.490
Dist. restrs. and SS energy: 13.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -111.707254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.707254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.350088 (E_RNA)
where:
Base-Base interactions energy: -80.770
where: short stacking energy: -28.158
Base-Backbone interact. energy: -0.299
local terms energy: -41.449614
where:
bonds (distance) C4'-P energy: -8.847
bonds (distance) P-C4' energy: -13.772
flat angles C4'-P-C4' energy: -11.860
flat angles P-C4'-P energy: -4.365
tors. eta vs tors. theta energy: -2.605
Dist. restrs. and SS energy: 7.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.168 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -233.061582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.061582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.094486 (E_RNA)
where:
Base-Base interactions energy: -153.444
where: short stacking energy: -64.355
Base-Backbone interact. energy: -0.671
local terms energy: -78.980139
where:
bonds (distance) C4'-P energy: -16.671
bonds (distance) P-C4' energy: -15.281
flat angles C4'-P-C4' energy: -16.398
flat angles P-C4'-P energy: -13.058
tors. eta vs tors. theta energy: -17.573
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: 1
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -244.160316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.160316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.410892 (E_RNA)
where:
Base-Base interactions energy: -162.513
where: short stacking energy: -76.087
Base-Backbone interact. energy: 0.410
local terms energy: -82.543039
where:
bonds (distance) C4'-P energy: -19.145
bonds (distance) P-C4' energy: -12.507
flat angles C4'-P-C4' energy: -16.806
flat angles P-C4'-P energy: -11.336
tors. eta vs tors. theta energy: -22.748
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -198.505669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.505669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.815545 (E_RNA)
where:
Base-Base interactions energy: -129.410
where: short stacking energy: -47.433
Base-Backbone interact. energy: -0.509
local terms energy: -68.896061
where:
bonds (distance) C4'-P energy: -16.529
bonds (distance) P-C4' energy: -10.319
flat angles C4'-P-C4' energy: -13.989
flat angles P-C4'-P energy: -13.879
tors. eta vs tors. theta energy: -14.180
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: 75
Temperature: 1.092857
Total energy: -212.719058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.719058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.922943 (E_RNA)
where:
Base-Base interactions energy: -147.977
where: short stacking energy: -62.154
Base-Backbone interact. energy: 0.564
local terms energy: -65.509911
where:
bonds (distance) C4'-P energy: -10.864
bonds (distance) P-C4' energy: -15.662
flat angles C4'-P-C4' energy: -13.809
flat angles P-C4'-P energy: -12.745
tors. eta vs tors. theta energy: -12.430
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: 5, replica: 2
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -178.856591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.856591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.230080 (E_RNA)
where:
Base-Base interactions energy: -128.367
where: short stacking energy: -51.982
Base-Backbone interact. energy: -0.057
local terms energy: -54.954505
where:
bonds (distance) C4'-P energy: -7.652
bonds (distance) P-C4' energy: -16.458
flat angles C4'-P-C4' energy: -6.602
flat angles P-C4'-P energy: -12.207
tors. eta vs tors. theta energy: -12.035
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -172.059716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.059716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.117625 (E_RNA)
where:
Base-Base interactions energy: -123.836
where: short stacking energy: -51.391
Base-Backbone interact. energy: -0.142
local terms energy: -51.924126
where:
bonds (distance) C4'-P energy: -13.862
bonds (distance) P-C4' energy: -11.683
flat angles C4'-P-C4' energy: -11.744
flat angles P-C4'-P energy: -3.423
tors. eta vs tors. theta energy: -11.212
Dist. restrs. and SS energy: 3.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -74.604409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -74.604409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.575872 (E_RNA)
where:
Base-Base interactions energy: -43.607
where: short stacking energy: -19.467
Base-Backbone interact. energy: -0.187
local terms energy: -41.782795
where:
bonds (distance) C4'-P energy: -10.885
bonds (distance) P-C4' energy: -10.065
flat angles C4'-P-C4' energy: -14.135
flat angles P-C4'-P energy: -10.040
tors. eta vs tors. theta energy: 3.342
Dist. restrs. and SS energy: 10.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -143.046509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.046509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.674124 (E_RNA)
where:
Base-Base interactions energy: -97.591
where: short stacking energy: -29.534
Base-Backbone interact. energy: -0.167
local terms energy: -50.916595
where:
bonds (distance) C4'-P energy: -12.314
bonds (distance) P-C4' energy: -16.190
flat angles C4'-P-C4' energy: -14.826
flat angles P-C4'-P energy: -7.284
tors. eta vs tors. theta energy: -0.303
Dist. restrs. and SS energy: 5.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -237.469934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.469934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.764967 (E_RNA)
where:
Base-Base interactions energy: -160.219
where: short stacking energy: -63.574
Base-Backbone interact. energy: -0.596
local terms energy: -80.211779
where:
bonds (distance) C4'-P energy: -16.140
bonds (distance) P-C4' energy: -18.411
flat angles C4'-P-C4' energy: -17.704
flat angles P-C4'-P energy: -10.652
tors. eta vs tors. theta energy: -17.305
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.262 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -228.133230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.133230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.390387 (E_RNA)
where:
Base-Base interactions energy: -152.587
where: short stacking energy: -64.015
Base-Backbone interact. energy: -0.370
local terms energy: -75.721017
where:
bonds (distance) C4'-P energy: -12.792
bonds (distance) P-C4' energy: -19.168
flat angles C4'-P-C4' energy: -14.701
flat angles P-C4'-P energy: -14.659
tors. eta vs tors. theta energy: -14.401
Dist. restrs. and SS energy: 0.257 (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: 5
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -195.095249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.095249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.237253 (E_RNA)
where:
Base-Base interactions energy: -139.000
where: short stacking energy: -53.023
Base-Backbone interact. energy: 0.404
local terms energy: -56.641493
where:
bonds (distance) C4'-P energy: -3.715
bonds (distance) P-C4' energy: -16.793
flat angles C4'-P-C4' energy: -12.041
flat angles P-C4'-P energy: -12.343
tors. eta vs tors. theta energy: -11.750
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -189.714500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.714500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.271315 (E_RNA)
where:
Base-Base interactions energy: -119.614
where: short stacking energy: -46.559
Base-Backbone interact. energy: 0.239
local terms energy: -70.897169
where:
bonds (distance) C4'-P energy: -14.763
bonds (distance) P-C4' energy: -19.069
flat angles C4'-P-C4' energy: -14.236
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -10.541
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -181.627884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.627884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.156534 (E_RNA)
where:
Base-Base interactions energy: -128.728
where: short stacking energy: -52.941
Base-Backbone interact. energy: -0.061
local terms energy: -57.494564
where:
bonds (distance) C4'-P energy: -8.186
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -10.449
flat angles P-C4'-P energy: -5.300
tors. eta vs tors. theta energy: -14.614
Dist. restrs. and SS energy: 4.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -163.054113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.054113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.675774 (E_RNA)
where:
Base-Base interactions energy: -109.192
where: short stacking energy: -30.946
Base-Backbone interact. energy: -0.015
local terms energy: -55.468823
where:
bonds (distance) C4'-P energy: -13.138
bonds (distance) P-C4' energy: -17.842
flat angles C4'-P-C4' energy: -11.928
flat angles P-C4'-P energy: -3.385
tors. eta vs tors. theta energy: -9.176
Dist. restrs. and SS energy: 1.622 (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: 6
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -121.824508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.824508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.273331 (E_RNA)
where:
Base-Base interactions energy: -75.590
where: short stacking energy: -25.078
Base-Backbone interact. energy: -0.231
local terms energy: -57.981303
where:
bonds (distance) C4'-P energy: -11.318
bonds (distance) P-C4' energy: -17.506
flat angles C4'-P-C4' energy: -13.494
flat angles P-C4'-P energy: -9.528
tors. eta vs tors. theta energy: -6.135
Dist. restrs. and SS energy: 7.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.529 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -73.472089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.472089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.197843 (E_RNA)
where:
Base-Base interactions energy: -35.673
where: short stacking energy: -13.489
Base-Backbone interact. energy: -0.414
local terms energy: -53.393437
where:
bonds (distance) C4'-P energy: -15.660
bonds (distance) P-C4' energy: -14.868
flat angles C4'-P-C4' energy: -14.158
flat angles P-C4'-P energy: -11.367
tors. eta vs tors. theta energy: 2.659
Dist. restrs. and SS energy: 15.726 (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: 1
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -237.211445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.211445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.227969 (E_RNA)
where:
Base-Base interactions energy: -155.873
where: short stacking energy: -67.257
Base-Backbone interact. energy: -0.465
local terms energy: -84.368554
where:
bonds (distance) C4'-P energy: -12.055
bonds (distance) P-C4' energy: -19.544
flat angles C4'-P-C4' energy: -19.444
flat angles P-C4'-P energy: -14.246
tors. eta vs tors. theta energy: -19.079
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.479 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -215.200355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.200355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.354053 (E_RNA)
where:
Base-Base interactions energy: -140.243
where: short stacking energy: -55.339
Base-Backbone interact. energy: -0.625
local terms energy: -74.486116
where:
bonds (distance) C4'-P energy: -15.059
bonds (distance) P-C4' energy: -18.053
flat angles C4'-P-C4' energy: -14.797
flat angles P-C4'-P energy: -11.329
tors. eta vs tors. theta energy: -15.248
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -201.283538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.283538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.483542 (E_RNA)
where:
Base-Base interactions energy: -130.639
where: short stacking energy: -51.624
Base-Backbone interact. energy: -0.177
local terms energy: -71.556442
where:
bonds (distance) C4'-P energy: -17.772
bonds (distance) P-C4' energy: -16.645
flat angles C4'-P-C4' energy: -16.620
flat angles P-C4'-P energy: -4.786
tors. eta vs tors. theta energy: -15.733
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -201.700351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.700351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.057107 (E_RNA)
where:
Base-Base interactions energy: -135.105
where: short stacking energy: -50.734
Base-Backbone interact. energy: -0.405
local terms energy: -66.547339
where:
bonds (distance) C4'-P energy: -9.764
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -13.900
flat angles P-C4'-P energy: -12.430
tors. eta vs tors. theta energy: -12.706
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -159.595194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.595194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.034892 (E_RNA)
where:
Base-Base interactions energy: -106.260
where: short stacking energy: -41.555
Base-Backbone interact. energy: 0.769
local terms energy: -57.544297
where:
bonds (distance) C4'-P energy: -14.254
bonds (distance) P-C4' energy: -14.366
flat angles C4'-P-C4' energy: -8.318
flat angles P-C4'-P energy: -8.365
tors. eta vs tors. theta energy: -12.241
Dist. restrs. and SS energy: 3.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -137.726204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.726204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.335591 (E_RNA)
where:
Base-Base interactions energy: -82.339
where: short stacking energy: -31.723
Base-Backbone interact. energy: -0.179
local terms energy: -60.422092
where:
bonds (distance) C4'-P energy: -12.277
bonds (distance) P-C4' energy: -15.897
flat angles C4'-P-C4' energy: -14.433
flat angles P-C4'-P energy: -11.694
tors. eta vs tors. theta energy: -6.121
Dist. restrs. and SS energy: 4.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -159.716716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.716716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.509678 (E_RNA)
where:
Base-Base interactions energy: -97.701
where: short stacking energy: -43.635
Base-Backbone interact. energy: -0.012
local terms energy: -71.042924
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -16.151
flat angles C4'-P-C4' energy: -13.752
flat angles P-C4'-P energy: -11.095
tors. eta vs tors. theta energy: -12.945
Dist. restrs. and SS energy: 7.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -69.894341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -69.894341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.252403 (E_RNA)
where:
Base-Base interactions energy: -37.743
where: short stacking energy: -21.330
Base-Backbone interact. energy: -0.054
local terms energy: -45.455355
where:
bonds (distance) C4'-P energy: -15.133
bonds (distance) P-C4' energy: -13.367
flat angles C4'-P-C4' energy: -10.878
flat angles P-C4'-P energy: -4.542
tors. eta vs tors. theta energy: -1.534
Dist. restrs. and SS energy: 13.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -232.545809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.545809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.629137 (E_RNA)
where:
Base-Base interactions energy: -146.031
where: short stacking energy: -58.743
Base-Backbone interact. energy: -0.749
local terms energy: -85.848975
where:
bonds (distance) C4'-P energy: -17.477
bonds (distance) P-C4' energy: -19.821
flat angles C4'-P-C4' energy: -17.834
flat angles P-C4'-P energy: -14.175
tors. eta vs tors. theta energy: -16.542
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -236.974239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.974239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.189634 (E_RNA)
where:
Base-Base interactions energy: -157.495
where: short stacking energy: -75.301
Base-Backbone interact. energy: -0.456
local terms energy: -81.690429
where:
bonds (distance) C4'-P energy: -14.602
bonds (distance) P-C4' energy: -18.678
flat angles C4'-P-C4' energy: -16.372
flat angles P-C4'-P energy: -11.527
tors. eta vs tors. theta energy: -20.511
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -220.181120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.181120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.238503 (E_RNA)
where:
Base-Base interactions energy: -147.105
where: short stacking energy: -61.639
Base-Backbone interact. energy: -0.333
local terms energy: -72.800380
where:
bonds (distance) C4'-P energy: -9.659
bonds (distance) P-C4' energy: -18.635
flat angles C4'-P-C4' energy: -14.950
flat angles P-C4'-P energy: -13.193
tors. eta vs tors. theta energy: -16.363
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -196.890889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.890889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.799978 (E_RNA)
where:
Base-Base interactions energy: -117.530
where: short stacking energy: -48.056
Base-Backbone interact. energy: -0.309
local terms energy: -80.960548
where:
bonds (distance) C4'-P energy: -16.509
bonds (distance) P-C4' energy: -16.344
flat angles C4'-P-C4' energy: -18.219
flat angles P-C4'-P energy: -12.704
tors. eta vs tors. theta energy: -17.185
Dist. restrs. and SS energy: 1.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -161.194060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.194060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.564499 (E_RNA)
where:
Base-Base interactions energy: -99.641
where: short stacking energy: -36.315
Base-Backbone interact. energy: -0.195
local terms energy: -67.119042
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -16.657
flat angles C4'-P-C4' energy: -16.723
flat angles P-C4'-P energy: -9.805
tors. eta vs tors. theta energy: -8.383
Dist. restrs. and SS energy: 3.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -161.183117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.183117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.505140 (E_RNA)
where:
Base-Base interactions energy: -103.435
where: short stacking energy: -41.561
Base-Backbone interact. energy: -0.212
local terms energy: -63.050532
where:
bonds (distance) C4'-P energy: -17.461
bonds (distance) P-C4' energy: -16.729
flat angles C4'-P-C4' energy: -4.669
flat angles P-C4'-P energy: -14.516
tors. eta vs tors. theta energy: -9.675
Dist. restrs. and SS energy: 5.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -88.407756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.407756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.366658 (E_RNA)
where:
Base-Base interactions energy: -43.735
where: short stacking energy: -15.007
Base-Backbone interact. energy: -0.310
local terms energy: -51.507994
where:
bonds (distance) C4'-P energy: -11.863
bonds (distance) P-C4' energy: -17.232
flat angles C4'-P-C4' energy: -12.461
flat angles P-C4'-P energy: -12.269
tors. eta vs tors. theta energy: 2.317
Dist. restrs. and SS energy: 5.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -143.712567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.712567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.153413 (E_RNA)
where:
Base-Base interactions energy: -93.925
where: short stacking energy: -37.651
Base-Backbone interact. energy: -0.801
local terms energy: -54.427346
where:
bonds (distance) C4'-P energy: -18.418
bonds (distance) P-C4' energy: -15.667
flat angles C4'-P-C4' energy: -9.652
flat angles P-C4'-P energy: -8.526
tors. eta vs tors. theta energy: -2.164
Dist. restrs. and SS energy: 5.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -230.757734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.757734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.056322 (E_RNA)
where:
Base-Base interactions energy: -149.443
where: short stacking energy: -59.713
Base-Backbone interact. energy: -0.661
local terms energy: -80.952144
where:
bonds (distance) C4'-P energy: -14.466
bonds (distance) P-C4' energy: -15.583
flat angles C4'-P-C4' energy: -19.781
flat angles P-C4'-P energy: -14.037
tors. eta vs tors. theta energy: -17.086
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: 2, replica: 1
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -220.673711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.673711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.823252 (E_RNA)
where:
Base-Base interactions energy: -146.229
where: short stacking energy: -66.672
Base-Backbone interact. energy: -0.262
local terms energy: -75.725021
where:
bonds (distance) C4'-P energy: -16.570
bonds (distance) P-C4' energy: -15.111
flat angles C4'-P-C4' energy: -14.709
flat angles P-C4'-P energy: -10.331
tors. eta vs tors. theta energy: -19.003
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -212.531968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.531968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.688104 (E_RNA)
where:
Base-Base interactions energy: -142.698
where: short stacking energy: -55.463
Base-Backbone interact. energy: -0.456
local terms energy: -70.534173
where:
bonds (distance) C4'-P energy: -12.655
bonds (distance) P-C4' energy: -16.385
flat angles C4'-P-C4' energy: -16.088
flat angles P-C4'-P energy: -14.336
tors. eta vs tors. theta energy: -11.069
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -190.250027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.250027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.724857 (E_RNA)
where:
Base-Base interactions energy: -123.853
where: short stacking energy: -49.325
Base-Backbone interact. energy: -0.419
local terms energy: -66.621297
where:
bonds (distance) C4'-P energy: -12.116
bonds (distance) P-C4' energy: -14.651
flat angles C4'-P-C4' energy: -13.926
flat angles P-C4'-P energy: -11.063
tors. eta vs tors. theta energy: -14.865
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -156.779623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.779623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.330120 (E_RNA)
where:
Base-Base interactions energy: -102.058
where: short stacking energy: -35.580
Base-Backbone interact. energy: -0.203
local terms energy: -60.687131
where:
bonds (distance) C4'-P energy: -16.070
bonds (distance) P-C4' energy: -11.225
flat angles C4'-P-C4' energy: -15.711
flat angles P-C4'-P energy: -9.334
tors. eta vs tors. theta energy: -8.347
Dist. restrs. and SS energy: 3.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.618 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -150.506510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.506510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.906519 (E_RNA)
where:
Base-Base interactions energy: -98.774
where: short stacking energy: -33.793
Base-Backbone interact. energy: -0.176
local terms energy: -55.956074
where:
bonds (distance) C4'-P energy: -10.331
bonds (distance) P-C4' energy: -16.834
flat angles C4'-P-C4' energy: -13.244
flat angles P-C4'-P energy: -8.545
tors. eta vs tors. theta energy: -7.002
Dist. restrs. and SS energy: 4.400 (S_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: 79
Temperature: 1.285714
Total energy: -85.445312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.445312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.065796 (E_RNA)
where:
Base-Base interactions energy: -49.378
where: short stacking energy: -17.722
Base-Backbone interact. energy: -0.148
local terms energy: -48.539655
where:
bonds (distance) C4'-P energy: -11.077
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -17.234
flat angles P-C4'-P energy: -5.473
tors. eta vs tors. theta energy: 2.581
Dist. restrs. and SS energy: 12.620 (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: 2
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -141.697964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.697964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.630796 (E_RNA)
where:
Base-Base interactions energy: -90.718
where: short stacking energy: -33.686
Base-Backbone interact. energy: -0.200
local terms energy: -53.740747
where:
bonds (distance) C4'-P energy: -12.748
bonds (distance) P-C4' energy: -15.975
flat angles C4'-P-C4' energy: -8.204
flat angles P-C4'-P energy: -7.493
tors. eta vs tors. theta energy: -9.320
Dist. restrs. and SS energy: 1.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -226.299095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.299095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.509185 (E_RNA)
where:
Base-Base interactions energy: -148.168
where: short stacking energy: -59.169
Base-Backbone interact. energy: -0.488
local terms energy: -77.853288
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -17.817
flat angles C4'-P-C4' energy: -15.261
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -16.080
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: 80
Temperature: 0.964286
Total energy: -215.757180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.757180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.993405 (E_RNA)
where:
Base-Base interactions energy: -147.992
where: short stacking energy: -64.917
Base-Backbone interact. energy: -0.166
local terms energy: -72.617987
where:
bonds (distance) C4'-P energy: -10.799
bonds (distance) P-C4' energy: -12.862
flat angles C4'-P-C4' energy: -18.458
flat angles P-C4'-P energy: -15.016
tors. eta vs tors. theta energy: -15.483
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.783 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -205.636093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.636093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.195322 (E_RNA)
where:
Base-Base interactions energy: -132.298
where: short stacking energy: -51.552
Base-Backbone interact. energy: -0.186
local terms energy: -73.735683
where:
bonds (distance) C4'-P energy: -16.654
bonds (distance) P-C4' energy: -15.672
flat angles C4'-P-C4' energy: -17.938
flat angles P-C4'-P energy: -10.503
tors. eta vs tors. theta energy: -12.969
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -195.985569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.985569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.180486 (E_RNA)
where:
Base-Base interactions energy: -133.585
where: short stacking energy: -56.987
Base-Backbone interact. energy: 2.343
local terms energy: -66.767842
where:
bonds (distance) C4'-P energy: -17.601
bonds (distance) P-C4' energy: -12.551
flat angles C4'-P-C4' energy: -16.723
flat angles P-C4'-P energy: -6.511
tors. eta vs tors. theta energy: -13.382
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -162.578952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.578952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.697936 (E_RNA)
where:
Base-Base interactions energy: -107.022
where: short stacking energy: -43.459
Base-Backbone interact. energy: -0.012
local terms energy: -58.664496
where:
bonds (distance) C4'-P energy: -8.527
bonds (distance) P-C4' energy: -16.654
flat angles C4'-P-C4' energy: -11.816
flat angles P-C4'-P energy: -11.366
tors. eta vs tors. theta energy: -10.302
Dist. restrs. and SS energy: 3.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -138.644238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.644238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.740933 (E_RNA)
where:
Base-Base interactions energy: -90.424
where: short stacking energy: -23.425
Base-Backbone interact. energy: -0.560
local terms energy: -51.756555
where:
bonds (distance) C4'-P energy: -12.251
bonds (distance) P-C4' energy: -12.025
flat angles C4'-P-C4' energy: -11.009
flat angles P-C4'-P energy: -7.780
tors. eta vs tors. theta energy: -8.691
Dist. restrs. and SS energy: 4.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -139.964363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.964363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.451849 (E_RNA)
where:
Base-Base interactions energy: -89.049
where: short stacking energy: -38.133
Base-Backbone interact. energy: 0.832
local terms energy: -55.255302
where:
bonds (distance) C4'-P energy: -9.358
bonds (distance) P-C4' energy: -20.112
flat angles C4'-P-C4' energy: -6.118
flat angles P-C4'-P energy: -10.016
tors. eta vs tors. theta energy: -9.652
Dist. restrs. and SS energy: 3.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -99.989182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.989182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.733069 (E_RNA)
where:
Base-Base interactions energy: -62.860
where: short stacking energy: -23.047
Base-Backbone interact. energy: 1.662
local terms energy: -57.437184
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -17.034
flat angles C4'-P-C4' energy: -12.792
flat angles P-C4'-P energy: -8.158
tors. eta vs tors. theta energy: -1.012
Dist. restrs. and SS energy: 17.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -229.208226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.208226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.314738 (E_RNA)
where:
Base-Base interactions energy: -149.707
where: short stacking energy: -62.197
Base-Backbone interact. energy: -0.763
local terms energy: -78.844653
where:
bonds (distance) C4'-P energy: -15.697
bonds (distance) P-C4' energy: -19.664
flat angles C4'-P-C4' energy: -12.911
flat angles P-C4'-P energy: -13.781
tors. eta vs tors. theta energy: -16.792
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -221.628490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.628490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.713033 (E_RNA)
where:
Base-Base interactions energy: -145.993
where: short stacking energy: -52.768
Base-Backbone interact. energy: 0.413
local terms energy: -76.531669
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -14.239
flat angles C4'-P-C4' energy: -17.678
flat angles P-C4'-P energy: -14.312
tors. eta vs tors. theta energy: -13.252
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -214.182983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.182983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.280768 (E_RNA)
where:
Base-Base interactions energy: -145.907
where: short stacking energy: -58.227
Base-Backbone interact. energy: -0.491
local terms energy: -67.882857
where:
bonds (distance) C4'-P energy: -10.406
bonds (distance) P-C4' energy: -15.069
flat angles C4'-P-C4' energy: -18.089
flat angles P-C4'-P energy: -11.622
tors. eta vs tors. theta energy: -12.696
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: 4
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -185.712204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.712204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.584219 (E_RNA)
where:
Base-Base interactions energy: -111.514
where: short stacking energy: -41.203
Base-Backbone interact. energy: -0.655
local terms energy: -75.930892
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -20.579
flat angles C4'-P-C4' energy: -18.300
flat angles P-C4'-P energy: -10.132
tors. eta vs tors. theta energy: -11.696
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -166.907799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.907799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.114778 (E_RNA)
where:
Base-Base interactions energy: -110.563
where: short stacking energy: -36.381
Base-Backbone interact. energy: -0.099
local terms energy: -59.452592
where:
bonds (distance) C4'-P energy: -15.108
bonds (distance) P-C4' energy: -12.040
flat angles C4'-P-C4' energy: -13.177
flat angles P-C4'-P energy: -9.915
tors. eta vs tors. theta energy: -9.213
Dist. restrs. and SS energy: 3.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -149.590577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.590577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.356987 (E_RNA)
where:
Base-Base interactions energy: -95.950
where: short stacking energy: -40.298
Base-Backbone interact. energy: -0.417
local terms energy: -59.989493
where:
bonds (distance) C4'-P energy: -9.689
bonds (distance) P-C4' energy: -15.386
flat angles C4'-P-C4' energy: -15.180
flat angles P-C4'-P energy: -12.578
tors. eta vs tors. theta energy: -7.156
Dist. restrs. and SS energy: 6.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -145.106756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.106756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.237088 (E_RNA)
where:
Base-Base interactions energy: -80.547
where: short stacking energy: -34.111
Base-Backbone interact. energy: -0.272
local terms energy: -70.418603
where:
bonds (distance) C4'-P energy: -14.799
bonds (distance) P-C4' energy: -18.334
flat angles C4'-P-C4' energy: -17.300
flat angles P-C4'-P energy: -10.788
tors. eta vs tors. theta energy: -9.198
Dist. restrs. and SS energy: 6.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -129.315783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.315783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.182072 (E_RNA)
where:
Base-Base interactions energy: -81.124
where: short stacking energy: -29.221
Base-Backbone interact. energy: -0.189
local terms energy: -57.870045
where:
bonds (distance) C4'-P energy: -16.429
bonds (distance) P-C4' energy: -10.071
flat angles C4'-P-C4' energy: -10.524
flat angles P-C4'-P energy: -10.770
tors. eta vs tors. theta energy: -10.075
Dist. restrs. and SS energy: 9.866 (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: 7
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -233.136946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.136946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.149419 (E_RNA)
where:
Base-Base interactions energy: -158.161
where: short stacking energy: -73.010
Base-Backbone interact. energy: 0.314
local terms energy: -76.408194
where:
bonds (distance) C4'-P energy: -13.888
bonds (distance) P-C4' energy: -15.796
flat angles C4'-P-C4' energy: -19.362
flat angles P-C4'-P energy: -9.238
tors. eta vs tors. theta energy: -18.124
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -221.810639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.810639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.877723 (E_RNA)
where:
Base-Base interactions energy: -146.323
where: short stacking energy: -60.572
Base-Backbone interact. energy: -0.452
local terms energy: -76.913828
where:
bonds (distance) C4'-P energy: -12.400
bonds (distance) P-C4' energy: -15.875
flat angles C4'-P-C4' energy: -16.765
flat angles P-C4'-P energy: -14.029
tors. eta vs tors. theta energy: -17.845
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -205.675682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.675682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.911768 (E_RNA)
where:
Base-Base interactions energy: -143.279
where: short stacking energy: -54.108
Base-Backbone interact. energy: -0.593
local terms energy: -62.039797
where:
bonds (distance) C4'-P energy: -9.792
bonds (distance) P-C4' energy: -14.767
flat angles C4'-P-C4' energy: -12.158
flat angles P-C4'-P energy: -11.552
tors. eta vs tors. theta energy: -13.771
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -223.345628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.345628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.795242 (E_RNA)
where:
Base-Base interactions energy: -149.764
where: short stacking energy: -66.580
Base-Backbone interact. energy: -0.187
local terms energy: -75.609468
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -12.894
flat angles P-C4'-P energy: -14.394
tors. eta vs tors. theta energy: -15.434
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -148.927667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.927667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.806312 (E_RNA)
where:
Base-Base interactions energy: -93.977
where: short stacking energy: -29.061
Base-Backbone interact. energy: -0.741
local terms energy: -57.089148
where:
bonds (distance) C4'-P energy: -13.718
bonds (distance) P-C4' energy: -15.103
flat angles C4'-P-C4' energy: -13.546
flat angles P-C4'-P energy: -7.548
tors. eta vs tors. theta energy: -7.175
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -160.216709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.216709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.161190 (E_RNA)
where:
Base-Base interactions energy: -103.353
where: short stacking energy: -36.433
Base-Backbone interact. energy: -0.122
local terms energy: -58.685969
where:
bonds (distance) C4'-P energy: -13.768
bonds (distance) P-C4' energy: -15.458
flat angles C4'-P-C4' energy: -13.326
flat angles P-C4'-P energy: -11.311
tors. eta vs tors. theta energy: -4.823
Dist. restrs. and SS energy: 1.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -148.552243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.552243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.583885 (E_RNA)
where:
Base-Base interactions energy: -95.153
where: short stacking energy: -29.226
Base-Backbone interact. energy: -0.177
local terms energy: -64.253992
where:
bonds (distance) C4'-P energy: -15.399
bonds (distance) P-C4' energy: -16.809
flat angles C4'-P-C4' energy: -10.538
flat angles P-C4'-P energy: -12.929
tors. eta vs tors. theta energy: -8.578
Dist. restrs. and SS energy: 11.032 (S_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: 82
Temperature: 1.350000
Total energy: -122.034392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.034392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.308303 (E_RNA)
where:
Base-Base interactions energy: -84.443
where: short stacking energy: -38.959
Base-Backbone interact. energy: -0.530
local terms energy: -46.335862
where:
bonds (distance) C4'-P energy: -5.602
bonds (distance) P-C4' energy: -15.191
flat angles C4'-P-C4' energy: -7.502
flat angles P-C4'-P energy: -12.335
tors. eta vs tors. theta energy: -5.706
Dist. restrs. and SS energy: 9.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -241.347713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.347713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.517918 (E_RNA)
where:
Base-Base interactions energy: -158.607
where: short stacking energy: -69.252
Base-Backbone interact. energy: -0.611
local terms energy: -82.299761
where:
bonds (distance) C4'-P energy: -17.386
bonds (distance) P-C4' energy: -17.641
flat angles C4'-P-C4' energy: -18.517
flat angles P-C4'-P energy: -11.794
tors. eta vs tors. theta energy: -16.963
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: 1
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -231.574176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.574176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.589680 (E_RNA)
where:
Base-Base interactions energy: -151.848
where: short stacking energy: -65.367
Base-Backbone interact. energy: -0.339
local terms energy: -79.984442
where:
bonds (distance) C4'-P energy: -16.071
bonds (distance) P-C4' energy: -14.723
flat angles C4'-P-C4' energy: -19.414
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -15.493
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -214.530442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.530442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.626421 (E_RNA)
where:
Base-Base interactions energy: -143.316
where: short stacking energy: -61.055
Base-Backbone interact. energy: -0.551
local terms energy: -70.760000
where:
bonds (distance) C4'-P energy: -17.614
bonds (distance) P-C4' energy: -13.709
flat angles C4'-P-C4' energy: -13.723
flat angles P-C4'-P energy: -9.645
tors. eta vs tors. theta energy: -16.069
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: 5
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -217.636501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.636501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.920940 (E_RNA)
where:
Base-Base interactions energy: -137.192
where: short stacking energy: -54.324
Base-Backbone interact. energy: -0.076
local terms energy: -81.026657
where:
bonds (distance) C4'-P energy: -19.708
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -15.578
flat angles P-C4'-P energy: -14.199
tors. eta vs tors. theta energy: -14.205
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -171.127512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.127512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.893635 (E_RNA)
where:
Base-Base interactions energy: -114.123
where: short stacking energy: -44.633
Base-Backbone interact. energy: -0.775
local terms energy: -59.995312
where:
bonds (distance) C4'-P energy: -11.980
bonds (distance) P-C4' energy: -20.109
flat angles C4'-P-C4' energy: -13.415
flat angles P-C4'-P energy: -3.868
tors. eta vs tors. theta energy: -10.624
Dist. restrs. and SS energy: 3.766 (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: 83
Temperature: 1.221429
Total energy: -137.181727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.181727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.002020 (E_RNA)
where:
Base-Base interactions energy: -87.349
where: short stacking energy: -32.559
Base-Backbone interact. energy: 1.398
local terms energy: -58.050400
where:
bonds (distance) C4'-P energy: -15.062
bonds (distance) P-C4' energy: -14.385
flat angles C4'-P-C4' energy: -11.025
flat angles P-C4'-P energy: -11.606
tors. eta vs tors. theta energy: -5.973
Dist. restrs. and SS energy: 6.820 (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: 8
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -112.341005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.341005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.477500 (E_RNA)
where:
Base-Base interactions energy: -70.155
where: short stacking energy: -15.843
Base-Backbone interact. energy: -0.231
local terms energy: -49.473632
where:
bonds (distance) C4'-P energy: -12.580
bonds (distance) P-C4' energy: -10.888
flat angles C4'-P-C4' energy: -9.746
flat angles P-C4'-P energy: -8.874
tors. eta vs tors. theta energy: -7.386
Dist. restrs. and SS energy: 7.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -137.186304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.186304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.593220 (E_RNA)
where:
Base-Base interactions energy: -90.570
where: short stacking energy: -35.744
Base-Backbone interact. energy: 3.168
local terms energy: -51.680705
where:
bonds (distance) C4'-P energy: -11.639
bonds (distance) P-C4' energy: -14.207
flat angles C4'-P-C4' energy: -9.733
flat angles P-C4'-P energy: -7.249
tors. eta vs tors. theta energy: -8.853
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -232.480448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.480448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.874096 (E_RNA)
where:
Base-Base interactions energy: -150.491
where: short stacking energy: -64.379
Base-Backbone interact. energy: -0.493
local terms energy: -82.302388
where:
bonds (distance) C4'-P energy: -16.865
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -16.704
flat angles P-C4'-P energy: -12.749
tors. eta vs tors. theta energy: -15.869
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -231.945246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.945246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.158203 (E_RNA)
where:
Base-Base interactions energy: -149.060
where: short stacking energy: -64.729
Base-Backbone interact. energy: -0.264
local terms energy: -82.834701
where:
bonds (distance) C4'-P energy: -13.420
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -20.337
flat angles P-C4'-P energy: -16.793
tors. eta vs tors. theta energy: -14.146
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: 3, replica: 5
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -211.835346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.835346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.008723 (E_RNA)
where:
Base-Base interactions energy: -145.402
where: short stacking energy: -65.941
Base-Backbone interact. energy: -0.186
local terms energy: -67.872015
where:
bonds (distance) C4'-P energy: -12.903
bonds (distance) P-C4' energy: -16.874
flat angles C4'-P-C4' energy: -10.162
flat angles P-C4'-P energy: -12.159
tors. eta vs tors. theta energy: -15.774
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -193.401984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.401984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.525330 (E_RNA)
where:
Base-Base interactions energy: -128.786
where: short stacking energy: -45.048
Base-Backbone interact. energy: -1.018
local terms energy: -64.387471
where:
bonds (distance) C4'-P energy: -15.247
bonds (distance) P-C4' energy: -12.569
flat angles C4'-P-C4' energy: -17.450
flat angles P-C4'-P energy: -9.654
tors. eta vs tors. theta energy: -9.468
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -159.723725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.723725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.970162 (E_RNA)
where:
Base-Base interactions energy: -106.329
where: short stacking energy: -51.521
Base-Backbone interact. energy: -0.039
local terms energy: -61.601922
where:
bonds (distance) C4'-P energy: -15.778
bonds (distance) P-C4' energy: -11.403
flat angles C4'-P-C4' energy: -12.917
flat angles P-C4'-P energy: -8.529
tors. eta vs tors. theta energy: -12.974
Dist. restrs. and SS energy: 8.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -146.536536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.536536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.703991 (E_RNA)
where:
Base-Base interactions energy: -97.028
where: short stacking energy: -42.310
Base-Backbone interact. energy: -0.629
local terms energy: -55.046356
where:
bonds (distance) C4'-P energy: -9.450
bonds (distance) P-C4' energy: -14.951
flat angles C4'-P-C4' energy: -14.703
flat angles P-C4'-P energy: -4.448
tors. eta vs tors. theta energy: -11.494
Dist. restrs. and SS energy: 6.167 (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: 2
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -111.112525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.112525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.570845 (E_RNA)
where:
Base-Base interactions energy: -74.823
where: short stacking energy: -23.243
Base-Backbone interact. energy: -0.734
local terms energy: -43.264556
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -11.512
flat angles C4'-P-C4' energy: -10.969
flat angles P-C4'-P energy: -8.579
tors. eta vs tors. theta energy: 3.673
Dist. restrs. and SS energy: 7.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -94.219797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.219797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.982823 (E_RNA)
where:
Base-Base interactions energy: -55.717
where: short stacking energy: -24.742
Base-Backbone interact. energy: -0.413
local terms energy: -49.190527
where:
bonds (distance) C4'-P energy: -14.335
bonds (distance) P-C4' energy: -8.490
flat angles C4'-P-C4' energy: -16.037
flat angles P-C4'-P energy: -6.553
tors. eta vs tors. theta energy: -3.776
Dist. restrs. and SS energy: 9.763 (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: 7
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -219.775423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.775423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.326622 (E_RNA)
where:
Base-Base interactions energy: -138.003
where: short stacking energy: -58.449
Base-Backbone interact. energy: -0.373
local terms energy: -82.603649
where:
bonds (distance) C4'-P energy: -16.790
bonds (distance) P-C4' energy: -15.376
flat angles C4'-P-C4' energy: -19.225
flat angles P-C4'-P energy: -15.197
tors. eta vs tors. theta energy: -16.016
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -230.968324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.968324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.973754 (E_RNA)
where:
Base-Base interactions energy: -154.367
where: short stacking energy: -60.672
Base-Backbone interact. energy: 0.123
local terms energy: -76.730047
where:
bonds (distance) C4'-P energy: -14.020
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -17.998
flat angles P-C4'-P energy: -11.653
tors. eta vs tors. theta energy: -15.769
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: 3, replica: 5
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -220.358520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.358520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.358520 (E_RNA)
where:
Base-Base interactions energy: -147.212
where: short stacking energy: -61.822
Base-Backbone interact. energy: -0.345
local terms energy: -73.003680
where:
bonds (distance) C4'-P energy: -17.548
bonds (distance) P-C4' energy: -15.745
flat angles C4'-P-C4' energy: -13.327
flat angles P-C4'-P energy: -10.884
tors. eta vs tors. theta energy: -15.500
Dist. restrs. and SS energy: -0.000 (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: 3
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -160.229923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.229923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.052195 (E_RNA)
where:
Base-Base interactions energy: -99.925
where: short stacking energy: -31.452
Base-Backbone interact. energy: -0.201
local terms energy: -65.925667
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -13.439
flat angles C4'-P-C4' energy: -9.704
flat angles P-C4'-P energy: -13.659
tors. eta vs tors. theta energy: -11.391
Dist. restrs. and SS energy: 5.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -186.103305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.103305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.045329 (E_RNA)
where:
Base-Base interactions energy: -116.561
where: short stacking energy: -43.895
Base-Backbone interact. energy: -0.471
local terms energy: -71.013150
where:
bonds (distance) C4'-P energy: -15.041
bonds (distance) P-C4' energy: -16.635
flat angles C4'-P-C4' energy: -15.394
flat angles P-C4'-P energy: -13.153
tors. eta vs tors. theta energy: -10.790
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -134.455606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.455606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.770820 (E_RNA)
where:
Base-Base interactions energy: -88.354
where: short stacking energy: -45.804
Base-Backbone interact. energy: -0.971
local terms energy: -54.445652
where:
bonds (distance) C4'-P energy: -11.479
bonds (distance) P-C4' energy: -12.928
flat angles C4'-P-C4' energy: -17.675
flat angles P-C4'-P energy: -7.513
tors. eta vs tors. theta energy: -4.851
Dist. restrs. and SS energy: 9.315 (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: 2
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -148.195776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.195776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.739828 (E_RNA)
where:
Base-Base interactions energy: -99.357
where: short stacking energy: -42.214
Base-Backbone interact. energy: -0.220
local terms energy: -54.163013
where:
bonds (distance) C4'-P energy: -10.503
bonds (distance) P-C4' energy: -10.215
flat angles C4'-P-C4' energy: -20.933
flat angles P-C4'-P energy: -6.449
tors. eta vs tors. theta energy: -6.063
Dist. restrs. and SS energy: 5.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -77.090196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.090196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.116805 (E_RNA)
where:
Base-Base interactions energy: -44.255
where: short stacking energy: -17.431
Base-Backbone interact. energy: -0.142
local terms energy: -46.334965
where:
bonds (distance) C4'-P energy: -12.380
bonds (distance) P-C4' energy: -18.986
flat angles C4'-P-C4' energy: -5.850
flat angles P-C4'-P energy: -10.544
tors. eta vs tors. theta energy: 1.425
Dist. restrs. and SS energy: 13.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -222.862317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.862317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.017245 (E_RNA)
where:
Base-Base interactions energy: -149.318
where: short stacking energy: -62.010
Base-Backbone interact. energy: -0.243
local terms energy: -77.632951
where:
bonds (distance) C4'-P energy: -16.371
bonds (distance) P-C4' energy: -17.477
flat angles C4'-P-C4' energy: -10.154
flat angles P-C4'-P energy: -14.934
tors. eta vs tors. theta energy: -18.696
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.177 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -230.889105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.889105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.905258 (E_RNA)
where:
Base-Base interactions energy: -157.884
where: short stacking energy: -69.304
Base-Backbone interact. energy: -0.526
local terms energy: -73.276020
where:
bonds (distance) C4'-P energy: -17.581
bonds (distance) P-C4' energy: -12.691
flat angles C4'-P-C4' energy: -14.824
flat angles P-C4'-P energy: -11.133
tors. eta vs tors. theta energy: -17.047
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -224.246211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.246211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.568924 (E_RNA)
where:
Base-Base interactions energy: -153.118
where: short stacking energy: -58.195
Base-Backbone interact. energy: -0.362
local terms energy: -72.203988
where:
bonds (distance) C4'-P energy: -12.609
bonds (distance) P-C4' energy: -16.969
flat angles C4'-P-C4' energy: -13.581
flat angles P-C4'-P energy: -15.431
tors. eta vs tors. theta energy: -13.614
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -161.506215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.506215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.721163 (E_RNA)
where:
Base-Base interactions energy: -108.934
where: short stacking energy: -40.511
Base-Backbone interact. energy: -0.058
local terms energy: -58.213646
where:
bonds (distance) C4'-P energy: -18.396
bonds (distance) P-C4' energy: -12.517
flat angles C4'-P-C4' energy: -9.889
flat angles P-C4'-P energy: -7.087
tors. eta vs tors. theta energy: -10.325
Dist. restrs. and SS energy: 5.215 (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: 6
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -148.388758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.388758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.283793 (E_RNA)
where:
Base-Base interactions energy: -88.308
where: short stacking energy: -29.933
Base-Backbone interact. energy: 0.439
local terms energy: -63.415071
where:
bonds (distance) C4'-P energy: -11.341
bonds (distance) P-C4' energy: -16.524
flat angles C4'-P-C4' energy: -15.791
flat angles P-C4'-P energy: -8.123
tors. eta vs tors. theta energy: -11.636
Dist. restrs. and SS energy: 2.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -181.108380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.108380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.424081 (E_RNA)
where:
Base-Base interactions energy: -122.008
where: short stacking energy: -42.417
Base-Backbone interact. energy: -0.468
local terms energy: -58.948103
where:
bonds (distance) C4'-P energy: -13.039
bonds (distance) P-C4' energy: -11.451
flat angles C4'-P-C4' energy: -15.278
flat angles P-C4'-P energy: -9.560
tors. eta vs tors. theta energy: -9.621
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: 7, replica: 2
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -141.750272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.750272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.949958 (E_RNA)
where:
Base-Base interactions energy: -92.960
where: short stacking energy: -35.375
Base-Backbone interact. energy: -0.133
local terms energy: -53.857489
where:
bonds (distance) C4'-P energy: -13.226
bonds (distance) P-C4' energy: -9.673
flat angles C4'-P-C4' energy: -11.025
flat angles P-C4'-P energy: -14.766
tors. eta vs tors. theta energy: -5.169
Dist. restrs. and SS energy: 5.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -81.304459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.304459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.855573 (E_RNA)
where:
Base-Base interactions energy: -59.620
where: short stacking energy: -19.057
Base-Backbone interact. energy: 0.110
local terms energy: -30.623243
where:
bonds (distance) C4'-P energy: -10.100
bonds (distance) P-C4' energy: -12.735
flat angles C4'-P-C4' energy: -6.331
flat angles P-C4'-P energy: -3.413
tors. eta vs tors. theta energy: 1.956
Dist. restrs. and SS energy: 8.551 (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: 7
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -218.964760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.964760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.061013 (E_RNA)
where:
Base-Base interactions energy: -140.787
where: short stacking energy: -54.393
Base-Backbone interact. energy: -0.582
local terms energy: -79.657026
where:
bonds (distance) C4'-P energy: -16.310
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -15.904
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -14.488
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -213.501248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.501248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.642708 (E_RNA)
where:
Base-Base interactions energy: -142.125
where: short stacking energy: -56.118
Base-Backbone interact. energy: -0.471
local terms energy: -71.599389
where:
bonds (distance) C4'-P energy: -15.759
bonds (distance) P-C4' energy: -15.905
flat angles C4'-P-C4' energy: -14.126
flat angles P-C4'-P energy: -12.278
tors. eta vs tors. theta energy: -13.531
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -230.179078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.179078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.302156 (E_RNA)
where:
Base-Base interactions energy: -151.429
where: short stacking energy: -64.345
Base-Backbone interact. energy: -0.777
local terms energy: -78.096179
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -15.009
flat angles P-C4'-P energy: -13.326
tors. eta vs tors. theta energy: -15.664
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: 6
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -154.319973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.319973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.552726 (E_RNA)
where:
Base-Base interactions energy: -98.201
where: short stacking energy: -40.396
Base-Backbone interact. energy: 0.305
local terms energy: -61.656600
where:
bonds (distance) C4'-P energy: -15.217
bonds (distance) P-C4' energy: -16.204
flat angles C4'-P-C4' energy: -15.111
flat angles P-C4'-P energy: -12.979
tors. eta vs tors. theta energy: -2.145
Dist. restrs. and SS energy: 5.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -150.880063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.880063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.527252 (E_RNA)
where:
Base-Base interactions energy: -107.829
where: short stacking energy: -41.496
Base-Backbone interact. energy: 0.044
local terms energy: -52.262442
where:
bonds (distance) C4'-P energy: -14.592
bonds (distance) P-C4' energy: -13.798
flat angles C4'-P-C4' energy: -6.050
flat angles P-C4'-P energy: -8.176
tors. eta vs tors. theta energy: -9.646
Dist. restrs. and SS energy: 8.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -161.745959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.745959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.286501 (E_RNA)
where:
Base-Base interactions energy: -105.042
where: short stacking energy: -32.681
Base-Backbone interact. energy: -0.387
local terms energy: -56.857763
where:
bonds (distance) C4'-P energy: -14.843
bonds (distance) P-C4' energy: -14.574
flat angles C4'-P-C4' energy: -13.849
flat angles P-C4'-P energy: -5.737
tors. eta vs tors. theta energy: -7.855
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -121.157980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.157980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.662705 (E_RNA)
where:
Base-Base interactions energy: -77.358
where: short stacking energy: -24.376
Base-Backbone interact. energy: -0.245
local terms energy: -48.059991
where:
bonds (distance) C4'-P energy: -12.384
bonds (distance) P-C4' energy: -14.310
flat angles C4'-P-C4' energy: -10.164
flat angles P-C4'-P energy: -7.460
tors. eta vs tors. theta energy: -3.742
Dist. restrs. and SS energy: 4.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -70.532591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -70.532591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.273240 (E_RNA)
where:
Base-Base interactions energy: -45.765
where: short stacking energy: -22.932
Base-Backbone interact. energy: -1.425
local terms energy: -40.834752
where:
bonds (distance) C4'-P energy: -7.765
bonds (distance) P-C4' energy: -15.765
flat angles C4'-P-C4' energy: -6.514
flat angles P-C4'-P energy: -6.216
tors. eta vs tors. theta energy: -4.575
Dist. restrs. and SS energy: 15.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -224.137557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.137557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.162242 (E_RNA)
where:
Base-Base interactions energy: -148.370
where: short stacking energy: -61.577
Base-Backbone interact. energy: 1.485
local terms energy: -77.276682
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -18.828
flat angles C4'-P-C4' energy: -16.034
flat angles P-C4'-P energy: -10.789
tors. eta vs tors. theta energy: -15.548
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -220.353459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.353459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.436284 (E_RNA)
where:
Base-Base interactions energy: -142.984
where: short stacking energy: -57.241
Base-Backbone interact. energy: -0.232
local terms energy: -77.487644
where:
bonds (distance) C4'-P energy: -18.277
bonds (distance) P-C4' energy: -17.459
flat angles C4'-P-C4' energy: -15.488
flat angles P-C4'-P energy: -12.115
tors. eta vs tors. theta energy: -14.148
Dist. restrs. and SS energy: 0.083 (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: 1
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -222.002102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.002102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.091501 (E_RNA)
where:
Base-Base interactions energy: -151.338
where: short stacking energy: -65.138
Base-Backbone interact. energy: -0.329
local terms energy: -70.772490
where:
bonds (distance) C4'-P energy: -16.505
bonds (distance) P-C4' energy: -13.445
flat angles C4'-P-C4' energy: -16.453
flat angles P-C4'-P energy: -6.621
tors. eta vs tors. theta energy: -17.748
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -164.244959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.244959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.525030 (E_RNA)
where:
Base-Base interactions energy: -107.942
where: short stacking energy: -42.309
Base-Backbone interact. energy: -0.120
local terms energy: -61.463227
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -12.434
flat angles C4'-P-C4' energy: -12.445
flat angles P-C4'-P energy: -12.803
tors. eta vs tors. theta energy: -8.781
Dist. restrs. and SS energy: 5.280 (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: 4
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -182.319601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.319601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.844588 (E_RNA)
where:
Base-Base interactions energy: -128.132
where: short stacking energy: -46.774
Base-Backbone interact. energy: -1.640
local terms energy: -53.072028
where:
bonds (distance) C4'-P energy: -12.135
bonds (distance) P-C4' energy: -15.196
flat angles C4'-P-C4' energy: -10.569
flat angles P-C4'-P energy: -6.883
tors. eta vs tors. theta energy: -8.290
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: 6, replica: 3
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -167.015151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.015151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.553450 (E_RNA)
where:
Base-Base interactions energy: -105.564
where: short stacking energy: -49.280
Base-Backbone interact. energy: 0.839
local terms energy: -69.828556
where:
bonds (distance) C4'-P energy: -14.555
bonds (distance) P-C4' energy: -15.042
flat angles C4'-P-C4' energy: -13.597
flat angles P-C4'-P energy: -12.560
tors. eta vs tors. theta energy: -14.074
Dist. restrs. and SS energy: 7.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -99.146762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.146762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.002478 (E_RNA)
where:
Base-Base interactions energy: -56.362
where: short stacking energy: -16.723
Base-Backbone interact. energy: -1.093
local terms energy: -58.726291
where:
bonds (distance) C4'-P energy: -15.680
bonds (distance) P-C4' energy: -19.438
flat angles C4'-P-C4' energy: -14.091
flat angles P-C4'-P energy: -8.897
tors. eta vs tors. theta energy: -0.619
Dist. restrs. and SS energy: 15.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -98.170930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.170930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.761103 (E_RNA)
where:
Base-Base interactions energy: -65.448
where: short stacking energy: -20.399
Base-Backbone interact. energy: -0.847
local terms energy: -40.264331
where:
bonds (distance) C4'-P energy: -6.101
bonds (distance) P-C4' energy: -15.417
flat angles C4'-P-C4' energy: -9.798
flat angles P-C4'-P energy: -8.723
tors. eta vs tors. theta energy: -0.225
Dist. restrs. and SS energy: 6.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -237.246217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.246217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.290415 (E_RNA)
where:
Base-Base interactions energy: -154.270
where: short stacking energy: -68.864
Base-Backbone interact. energy: 1.391
local terms energy: -85.558978
where:
bonds (distance) C4'-P energy: -17.354
bonds (distance) P-C4' energy: -17.235
flat angles C4'-P-C4' energy: -16.389
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -20.311
Dist. restrs. and SS energy: 0.044 (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: 1
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -220.246072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.246072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.379279 (E_RNA)
where:
Base-Base interactions energy: -145.411
where: short stacking energy: -62.843
Base-Backbone interact. energy: 2.066
local terms energy: -77.033437
where:
bonds (distance) C4'-P energy: -11.838
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -19.412
flat angles P-C4'-P energy: -10.780
tors. eta vs tors. theta energy: -15.511
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: 3, replica: 5
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -207.939248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.939248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.987915 (E_RNA)
where:
Base-Base interactions energy: -137.028
where: short stacking energy: -56.556
Base-Backbone interact. energy: -0.434
local terms energy: -70.690060
where:
bonds (distance) C4'-P energy: -14.359
bonds (distance) P-C4' energy: -15.183
flat angles C4'-P-C4' energy: -15.562
flat angles P-C4'-P energy: -11.131
tors. eta vs tors. theta energy: -14.455
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -196.950925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.950925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.443937 (E_RNA)
where:
Base-Base interactions energy: -130.685
where: short stacking energy: -45.672
Base-Backbone interact. energy: -1.404
local terms energy: -65.354927
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -15.730
flat angles C4'-P-C4' energy: -8.683
flat angles P-C4'-P energy: -11.735
tors. eta vs tors. theta energy: -11.009
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: 5, replica: 6
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -155.050771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.050771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.764023 (E_RNA)
where:
Base-Base interactions energy: -101.803
where: short stacking energy: -45.519
Base-Backbone interact. energy: -0.446
local terms energy: -57.544250
where:
bonds (distance) C4'-P energy: -17.436
bonds (distance) P-C4' energy: -12.663
flat angles C4'-P-C4' energy: -10.377
flat angles P-C4'-P energy: -10.019
tors. eta vs tors. theta energy: -7.049
Dist. restrs. and SS energy: 4.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -157.900888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.900888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.170548 (E_RNA)
where:
Base-Base interactions energy: -103.466
where: short stacking energy: -45.953
Base-Backbone interact. energy: -0.342
local terms energy: -60.497182
where:
bonds (distance) C4'-P energy: -16.972
bonds (distance) P-C4' energy: -14.325
flat angles C4'-P-C4' energy: -9.853
flat angles P-C4'-P energy: -7.456
tors. eta vs tors. theta energy: -11.891
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -110.867593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.867593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.156958 (E_RNA)
where:
Base-Base interactions energy: -72.740
where: short stacking energy: -16.019
Base-Backbone interact. energy: -0.551
local terms energy: -45.866685
where:
bonds (distance) C4'-P energy: -16.815
bonds (distance) P-C4' energy: -17.215
flat angles C4'-P-C4' energy: -4.268
flat angles P-C4'-P energy: -6.921
tors. eta vs tors. theta energy: -0.648
Dist. restrs. and SS energy: 8.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -105.002815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.002815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.072035 (E_RNA)
where:
Base-Base interactions energy: -79.585
where: short stacking energy: -25.263
Base-Backbone interact. energy: -0.267
local terms energy: -33.219988
where:
bonds (distance) C4'-P energy: -11.975
bonds (distance) P-C4' energy: -8.618
flat angles C4'-P-C4' energy: -11.901
flat angles P-C4'-P energy: -6.542
tors. eta vs tors. theta energy: 5.816
Dist. restrs. and SS energy: 8.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -223.504084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.504084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.807095 (E_RNA)
where:
Base-Base interactions energy: -145.755
where: short stacking energy: -61.882
Base-Backbone interact. energy: 1.310
local terms energy: -79.361559
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -15.841
flat angles P-C4'-P energy: -11.820
tors. eta vs tors. theta energy: -17.624
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -224.017772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.017772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.439715 (E_RNA)
where:
Base-Base interactions energy: -151.576
where: short stacking energy: -67.931
Base-Backbone interact. energy: 1.126
local terms energy: -73.989983
where:
bonds (distance) C4'-P energy: -18.569
bonds (distance) P-C4' energy: -13.973
flat angles C4'-P-C4' energy: -15.288
flat angles P-C4'-P energy: -7.831
tors. eta vs tors. theta energy: -18.329
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -213.099945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.099945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.654954 (E_RNA)
where:
Base-Base interactions energy: -138.122
where: short stacking energy: -58.183
Base-Backbone interact. energy: -0.248
local terms energy: -76.284923
where:
bonds (distance) C4'-P energy: -16.537
bonds (distance) P-C4' energy: -17.918
flat angles C4'-P-C4' energy: -16.682
flat angles P-C4'-P energy: -10.833
tors. eta vs tors. theta energy: -14.315
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -200.668274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.668274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.928384 (E_RNA)
where:
Base-Base interactions energy: -139.449
where: short stacking energy: -51.043
Base-Backbone interact. energy: -1.155
local terms energy: -60.324367
where:
bonds (distance) C4'-P energy: -11.401
bonds (distance) P-C4' energy: -15.501
flat angles C4'-P-C4' energy: -11.444
flat angles P-C4'-P energy: -9.091
tors. eta vs tors. theta energy: -12.887
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: 5, replica: 3
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -182.889779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.889779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.603307 (E_RNA)
where:
Base-Base interactions energy: -132.675
where: short stacking energy: -51.597
Base-Backbone interact. energy: -0.372
local terms energy: -50.556358
where:
bonds (distance) C4'-P energy: -10.167
bonds (distance) P-C4' energy: -11.256
flat angles C4'-P-C4' energy: -5.698
flat angles P-C4'-P energy: -8.955
tors. eta vs tors. theta energy: -14.481
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: 6, replica: 6
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -158.916130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.916130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.982319 (E_RNA)
where:
Base-Base interactions energy: -106.543
where: short stacking energy: -45.362
Base-Backbone interact. energy: 0.611
local terms energy: -56.050563
where:
bonds (distance) C4'-P energy: -15.311
bonds (distance) P-C4' energy: -14.383
flat angles C4'-P-C4' energy: -7.325
flat angles P-C4'-P energy: -9.544
tors. eta vs tors. theta energy: -9.487
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: 7, replica: 2
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -128.204307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.204307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.255221 (E_RNA)
where:
Base-Base interactions energy: -80.293
where: short stacking energy: -30.409
Base-Backbone interact. energy: -0.023
local terms energy: -56.939257
where:
bonds (distance) C4'-P energy: -15.789
bonds (distance) P-C4' energy: -15.397
flat angles C4'-P-C4' energy: -14.843
flat angles P-C4'-P energy: -7.561
tors. eta vs tors. theta energy: -3.349
Dist. restrs. and SS energy: 9.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -82.121072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.121072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.033587 (E_RNA)
where:
Base-Base interactions energy: -48.570
where: short stacking energy: -13.826
Base-Backbone interact. energy: -0.780
local terms energy: -54.683497
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -13.850
flat angles C4'-P-C4' energy: -15.016
flat angles P-C4'-P energy: -9.682
tors. eta vs tors. theta energy: 0.419
Dist. restrs. and SS energy: 21.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -226.988972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.988972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.176979 (E_RNA)
where:
Base-Base interactions energy: -147.926
where: short stacking energy: -59.624
Base-Backbone interact. energy: -1.239
local terms energy: -78.381843
where:
bonds (distance) C4'-P energy: -9.376
bonds (distance) P-C4' energy: -21.091
flat angles C4'-P-C4' energy: -18.217
flat angles P-C4'-P energy: -13.786
tors. eta vs tors. theta energy: -15.913
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -222.423266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.423266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.786620 (E_RNA)
where:
Base-Base interactions energy: -155.027
where: short stacking energy: -70.242
Base-Backbone interact. energy: -0.211
local terms energy: -67.547883
where:
bonds (distance) C4'-P energy: -12.373
bonds (distance) P-C4' energy: -19.174
flat angles C4'-P-C4' energy: -7.552
flat angles P-C4'-P energy: -9.913
tors. eta vs tors. theta energy: -18.535
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -211.670828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.670828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.063386 (E_RNA)
where:
Base-Base interactions energy: -133.420
where: short stacking energy: -51.910
Base-Backbone interact. energy: 0.294
local terms energy: -78.937235
where:
bonds (distance) C4'-P energy: -16.078
bonds (distance) P-C4' energy: -15.583
flat angles C4'-P-C4' energy: -13.891
flat angles P-C4'-P energy: -14.566
tors. eta vs tors. theta energy: -18.820
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: 4
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -205.490810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.490810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.898926 (E_RNA)
where:
Base-Base interactions energy: -137.632
where: short stacking energy: -56.948
Base-Backbone interact. energy: -0.854
local terms energy: -67.413442
where:
bonds (distance) C4'-P energy: -11.891
bonds (distance) P-C4' energy: -15.395
flat angles C4'-P-C4' energy: -17.334
flat angles P-C4'-P energy: -9.061
tors. eta vs tors. theta energy: -13.731
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: 5, replica: 3
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -170.727710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.727710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.344095 (E_RNA)
where:
Base-Base interactions energy: -112.019
where: short stacking energy: -44.877
Base-Backbone interact. energy: 0.185
local terms energy: -61.510450
where:
bonds (distance) C4'-P energy: -11.284
bonds (distance) P-C4' energy: -18.023
flat angles C4'-P-C4' energy: -14.714
flat angles P-C4'-P energy: -9.364
tors. eta vs tors. theta energy: -8.126
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -145.358340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.358340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.348826 (E_RNA)
where:
Base-Base interactions energy: -94.124
where: short stacking energy: -40.775
Base-Backbone interact. energy: -0.406
local terms energy: -62.819400
where:
bonds (distance) C4'-P energy: -17.923
bonds (distance) P-C4' energy: -14.291
flat angles C4'-P-C4' energy: -11.528
flat angles P-C4'-P energy: -10.450
tors. eta vs tors. theta energy: -8.627
Dist. restrs. and SS energy: 11.990 (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: 6
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -142.347755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.347755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.406501 (E_RNA)
where:
Base-Base interactions energy: -89.116
where: short stacking energy: -32.259
Base-Backbone interact. energy: -0.223
local terms energy: -56.068032
where:
bonds (distance) C4'-P energy: -12.210
bonds (distance) P-C4' energy: -15.755
flat angles C4'-P-C4' energy: -16.733
flat angles P-C4'-P energy: -7.911
tors. eta vs tors. theta energy: -3.458
Dist. restrs. and SS energy: 3.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -115.211385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.211385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.608216 (E_RNA)
where:
Base-Base interactions energy: -72.622
where: short stacking energy: -24.106
Base-Backbone interact. energy: 0.707
local terms energy: -52.692952
where:
bonds (distance) C4'-P energy: -11.881
bonds (distance) P-C4' energy: -16.829
flat angles C4'-P-C4' energy: -17.379
flat angles P-C4'-P energy: -8.555
tors. eta vs tors. theta energy: 1.950
Dist. restrs. and SS energy: 9.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -231.635251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.635251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.898314 (E_RNA)
where:
Base-Base interactions energy: -152.491
where: short stacking energy: -61.563
Base-Backbone interact. energy: 0.012
local terms energy: -79.789555
where:
bonds (distance) C4'-P energy: -10.456
bonds (distance) P-C4' energy: -21.793
flat angles C4'-P-C4' energy: -17.748
flat angles P-C4'-P energy: -13.530
tors. eta vs tors. theta energy: -16.262
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -231.360313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.360313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.643415 (E_RNA)
where:
Base-Base interactions energy: -154.863
where: short stacking energy: -67.377
Base-Backbone interact. energy: -0.497
local terms energy: -76.461886
where:
bonds (distance) C4'-P energy: -14.420
bonds (distance) P-C4' energy: -19.138
flat angles C4'-P-C4' energy: -16.289
flat angles P-C4'-P energy: -12.435
tors. eta vs tors. theta energy: -14.180
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -213.957531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.957531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.238790 (E_RNA)
where:
Base-Base interactions energy: -141.390
where: short stacking energy: -58.381
Base-Backbone interact. energy: -1.531
local terms energy: -71.317998
where:
bonds (distance) C4'-P energy: -17.696
bonds (distance) P-C4' energy: -15.068
flat angles C4'-P-C4' energy: -11.728
flat angles P-C4'-P energy: -11.874
tors. eta vs tors. theta energy: -14.952
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: 4, replica: 5
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -196.835328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.835328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.887848 (E_RNA)
where:
Base-Base interactions energy: -125.207
where: short stacking energy: -47.046
Base-Backbone interact. energy: -0.410
local terms energy: -71.270948
where:
bonds (distance) C4'-P energy: -15.268
bonds (distance) P-C4' energy: -15.951
flat angles C4'-P-C4' energy: -15.459
flat angles P-C4'-P energy: -12.260
tors. eta vs tors. theta energy: -12.333
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: 5, replica: 3
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -153.517830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.517830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.666044 (E_RNA)
where:
Base-Base interactions energy: -103.789
where: short stacking energy: -39.163
Base-Backbone interact. energy: -0.288
local terms energy: -59.589013
where:
bonds (distance) C4'-P energy: -11.495
bonds (distance) P-C4' energy: -18.365
flat angles C4'-P-C4' energy: -16.629
flat angles P-C4'-P energy: -3.188
tors. eta vs tors. theta energy: -9.912
Dist. restrs. and SS energy: 10.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -127.650091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.650091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.297817 (E_RNA)
where:
Base-Base interactions energy: -77.953
where: short stacking energy: -36.278
Base-Backbone interact. energy: -0.331
local terms energy: -62.013599
where:
bonds (distance) C4'-P energy: -14.872
bonds (distance) P-C4' energy: -13.750
flat angles C4'-P-C4' energy: -16.211
flat angles P-C4'-P energy: -10.686
tors. eta vs tors. theta energy: -6.494
Dist. restrs. and SS energy: 12.648 (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: 92
Temperature: 1.285714
Total energy: -155.799382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.799382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.073735 (E_RNA)
where:
Base-Base interactions energy: -98.902
where: short stacking energy: -38.133
Base-Backbone interact. energy: -0.431
local terms energy: -58.740469
where:
bonds (distance) C4'-P energy: -14.327
bonds (distance) P-C4' energy: -18.238
flat angles C4'-P-C4' energy: -13.977
flat angles P-C4'-P energy: -4.149
tors. eta vs tors. theta energy: -8.050
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -118.789921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.789921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.582767 (E_RNA)
where:
Base-Base interactions energy: -75.326
where: short stacking energy: -36.893
Base-Backbone interact. energy: -0.199
local terms energy: -48.057369
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -13.793
flat angles C4'-P-C4' energy: -11.072
flat angles P-C4'-P energy: -5.058
tors. eta vs tors. theta energy: -10.361
Dist. restrs. and SS energy: 4.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -229.531476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.531476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.792123 (E_RNA)
where:
Base-Base interactions energy: -155.039
where: short stacking energy: -65.149
Base-Backbone interact. energy: -0.714
local terms energy: -74.038279
where:
bonds (distance) C4'-P energy: -11.201
bonds (distance) P-C4' energy: -18.260
flat angles C4'-P-C4' energy: -13.833
flat angles P-C4'-P energy: -13.193
tors. eta vs tors. theta energy: -17.552
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -217.333240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.333240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.684294 (E_RNA)
where:
Base-Base interactions energy: -144.176
where: short stacking energy: -58.723
Base-Backbone interact. energy: -0.913
local terms energy: -72.595914
where:
bonds (distance) C4'-P energy: -13.378
bonds (distance) P-C4' energy: -16.862
flat angles C4'-P-C4' energy: -16.667
flat angles P-C4'-P energy: -11.362
tors. eta vs tors. theta energy: -14.327
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -229.980492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.980492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.091112 (E_RNA)
where:
Base-Base interactions energy: -147.855
where: short stacking energy: -62.058
Base-Backbone interact. energy: -0.397
local terms energy: -81.839451
where:
bonds (distance) C4'-P energy: -15.399
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -17.914
flat angles P-C4'-P energy: -14.883
tors. eta vs tors. theta energy: -14.779
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -169.622131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.622131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.261723 (E_RNA)
where:
Base-Base interactions energy: -110.357
where: short stacking energy: -44.201
Base-Backbone interact. energy: -0.085
local terms energy: -61.092544
where:
bonds (distance) C4'-P energy: -18.088
bonds (distance) P-C4' energy: -12.771
flat angles C4'-P-C4' energy: -9.489
flat angles P-C4'-P energy: -10.689
tors. eta vs tors. theta energy: -10.055
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -193.539616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.539616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.099392 (E_RNA)
where:
Base-Base interactions energy: -123.371
where: short stacking energy: -54.432
Base-Backbone interact. energy: -0.385
local terms energy: -70.343146
where:
bonds (distance) C4'-P energy: -9.205
bonds (distance) P-C4' energy: -18.502
flat angles C4'-P-C4' energy: -18.268
flat angles P-C4'-P energy: -10.551
tors. eta vs tors. theta energy: -13.817
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: 6, replica: 8
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -166.530555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.530555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.927479 (E_RNA)
where:
Base-Base interactions energy: -101.385
where: short stacking energy: -29.378
Base-Backbone interact. energy: -0.292
local terms energy: -66.250063
where:
bonds (distance) C4'-P energy: -13.093
bonds (distance) P-C4' energy: -12.581
flat angles C4'-P-C4' energy: -15.796
flat angles P-C4'-P energy: -14.497
tors. eta vs tors. theta energy: -10.283
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -141.431161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.431161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.886748 (E_RNA)
where:
Base-Base interactions energy: -95.399
where: short stacking energy: -34.737
Base-Backbone interact. energy: -0.236
local terms energy: -51.251792
where:
bonds (distance) C4'-P energy: -7.441
bonds (distance) P-C4' energy: -11.756
flat angles C4'-P-C4' energy: -13.581
flat angles P-C4'-P energy: -10.891
tors. eta vs tors. theta energy: -7.583
Dist. restrs. and SS energy: 5.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -106.789097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.789097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.894778 (E_RNA)
where:
Base-Base interactions energy: -60.943
where: short stacking energy: -24.413
Base-Backbone interact. energy: -0.624
local terms energy: -48.327820
where:
bonds (distance) C4'-P energy: -6.828
bonds (distance) P-C4' energy: -13.994
flat angles C4'-P-C4' energy: -11.336
flat angles P-C4'-P energy: -10.259
tors. eta vs tors. theta energy: -5.911
Dist. restrs. and SS energy: 3.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -233.542075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.542075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.934016 (E_RNA)
where:
Base-Base interactions energy: -158.888
where: short stacking energy: -69.181
Base-Backbone interact. energy: -0.553
local terms energy: -76.649719
where:
bonds (distance) C4'-P energy: -19.572
bonds (distance) P-C4' energy: -11.499
flat angles C4'-P-C4' energy: -13.262
flat angles P-C4'-P energy: -13.976
tors. eta vs tors. theta energy: -18.341
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -222.165199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.165199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.397352 (E_RNA)
where:
Base-Base interactions energy: -145.492
where: short stacking energy: -48.000
Base-Backbone interact. energy: -1.956
local terms energy: -74.949104
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -17.373
flat angles C4'-P-C4' energy: -11.304
flat angles P-C4'-P energy: -12.563
tors. eta vs tors. theta energy: -15.164
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -216.582868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.582868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.975122 (E_RNA)
where:
Base-Base interactions energy: -149.353
where: short stacking energy: -63.378
Base-Backbone interact. energy: -0.324
local terms energy: -67.297934
where:
bonds (distance) C4'-P energy: -17.677
bonds (distance) P-C4' energy: -10.969
flat angles C4'-P-C4' energy: -15.038
flat angles P-C4'-P energy: -11.192
tors. eta vs tors. theta energy: -12.422
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: 3
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -192.840003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.840003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.803840 (E_RNA)
where:
Base-Base interactions energy: -128.330
where: short stacking energy: -51.645
Base-Backbone interact. energy: -0.284
local terms energy: -70.189901
where:
bonds (distance) C4'-P energy: -13.180
bonds (distance) P-C4' energy: -16.074
flat angles C4'-P-C4' energy: -11.556
flat angles P-C4'-P energy: -13.368
tors. eta vs tors. theta energy: -16.012
Dist. restrs. and SS energy: 5.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -166.686498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.686498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.406910 (E_RNA)
where:
Base-Base interactions energy: -113.519
where: short stacking energy: -33.632
Base-Backbone interact. energy: -0.505
local terms energy: -55.792147
where:
bonds (distance) C4'-P energy: -15.667
bonds (distance) P-C4' energy: -17.813
flat angles C4'-P-C4' energy: -13.220
flat angles P-C4'-P energy: -3.043
tors. eta vs tors. theta energy: -6.050
Dist. restrs. and SS energy: 2.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -192.611512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.611512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.003767 (E_RNA)
where:
Base-Base interactions energy: -135.420
where: short stacking energy: -49.964
Base-Backbone interact. energy: 0.717
local terms energy: -59.300409
where:
bonds (distance) C4'-P energy: -15.697
bonds (distance) P-C4' energy: -11.835
flat angles C4'-P-C4' energy: -8.828
flat angles P-C4'-P energy: -8.106
tors. eta vs tors. theta energy: -14.834
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -168.476759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.476759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.019999 (E_RNA)
where:
Base-Base interactions energy: -113.179
where: short stacking energy: -39.632
Base-Backbone interact. energy: -0.613
local terms energy: -56.227920
where:
bonds (distance) C4'-P energy: -11.088
bonds (distance) P-C4' energy: -15.238
flat angles C4'-P-C4' energy: -14.927
flat angles P-C4'-P energy: -6.971
tors. eta vs tors. theta energy: -8.004
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -132.708182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.708182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.731105 (E_RNA)
where:
Base-Base interactions energy: -89.547
where: short stacking energy: -34.833
Base-Backbone interact. energy: -0.061
local terms energy: -50.123547
where:
bonds (distance) C4'-P energy: -10.908
bonds (distance) P-C4' energy: -10.859
flat angles C4'-P-C4' energy: -13.348
flat angles P-C4'-P energy: -8.523
tors. eta vs tors. theta energy: -6.486
Dist. restrs. and SS energy: 7.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -229.211406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.211406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.864923 (E_RNA)
where:
Base-Base interactions energy: -151.349
where: short stacking energy: -69.380
Base-Backbone interact. energy: -0.489
local terms energy: -78.304273
where:
bonds (distance) C4'-P energy: -20.064
bonds (distance) P-C4' energy: -13.057
flat angles C4'-P-C4' energy: -17.766
flat angles P-C4'-P energy: -7.635
tors. eta vs tors. theta energy: -19.782
Dist. restrs. and SS energy: 0.654 (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: 7
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -215.111653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.111653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.914337 (E_RNA)
where:
Base-Base interactions energy: -144.466
where: short stacking energy: -60.017
Base-Backbone interact. energy: -0.850
local terms energy: -70.598387
where:
bonds (distance) C4'-P energy: -16.575
bonds (distance) P-C4' energy: -16.270
flat angles C4'-P-C4' energy: -13.896
flat angles P-C4'-P energy: -13.773
tors. eta vs tors. theta energy: -10.084
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -209.829488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.829488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.883339 (E_RNA)
where:
Base-Base interactions energy: -143.057
where: short stacking energy: -50.406
Base-Backbone interact. energy: -1.033
local terms energy: -65.793110
where:
bonds (distance) C4'-P energy: -16.978
bonds (distance) P-C4' energy: -11.594
flat angles C4'-P-C4' energy: -12.191
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -10.869
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -181.727862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.727862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.675519 (E_RNA)
where:
Base-Base interactions energy: -124.262
where: short stacking energy: -48.534
Base-Backbone interact. energy: -0.414
local terms energy: -62.999122
where:
bonds (distance) C4'-P energy: -17.234
bonds (distance) P-C4' energy: -15.796
flat angles C4'-P-C4' energy: -9.509
flat angles P-C4'-P energy: -5.921
tors. eta vs tors. theta energy: -14.540
Dist. restrs. and SS energy: 5.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -164.315424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.315424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.038493 (E_RNA)
where:
Base-Base interactions energy: -106.717
where: short stacking energy: -28.651
Base-Backbone interact. energy: -0.421
local terms energy: -60.079387
where:
bonds (distance) C4'-P energy: -15.075
bonds (distance) P-C4' energy: -16.110
flat angles C4'-P-C4' energy: -14.050
flat angles P-C4'-P energy: -8.808
tors. eta vs tors. theta energy: -6.036
Dist. restrs. and SS energy: 2.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -201.912249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.912249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.058503 (E_RNA)
where:
Base-Base interactions energy: -137.284
where: short stacking energy: -53.041
Base-Backbone interact. energy: -0.410
local terms energy: -64.365050
where:
bonds (distance) C4'-P energy: -13.346
bonds (distance) P-C4' energy: -14.112
flat angles C4'-P-C4' energy: -10.257
flat angles P-C4'-P energy: -13.455
tors. eta vs tors. theta energy: -13.196
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: 7, replica: 2
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -161.538925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.538925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.801235 (E_RNA)
where:
Base-Base interactions energy: -108.120
where: short stacking energy: -35.479
Base-Backbone interact. energy: 2.748
local terms energy: -57.466334
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -13.807
flat angles C4'-P-C4' energy: -11.964
flat angles P-C4'-P energy: -9.741
tors. eta vs tors. theta energy: -6.730
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -135.168742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.168742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.085896 (E_RNA)
where:
Base-Base interactions energy: -80.282
where: short stacking energy: -27.651
Base-Backbone interact. energy: -0.639
local terms energy: -56.164655
where:
bonds (distance) C4'-P energy: -12.456
bonds (distance) P-C4' energy: -15.955
flat angles C4'-P-C4' energy: -13.290
flat angles P-C4'-P energy: -10.341
tors. eta vs tors. theta energy: -4.123
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: 1, replica: 7
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -231.833096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.833096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.055906 (E_RNA)
where:
Base-Base interactions energy: -148.471
where: short stacking energy: -56.891
Base-Backbone interact. energy: -0.371
local terms energy: -83.213476
where:
bonds (distance) C4'-P energy: -19.592
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -19.297
flat angles P-C4'-P energy: -12.853
tors. eta vs tors. theta energy: -14.604
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -231.839878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.839878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.100857 (E_RNA)
where:
Base-Base interactions energy: -152.987
where: short stacking energy: -63.794
Base-Backbone interact. energy: -0.378
local terms energy: -78.909164
where:
bonds (distance) C4'-P energy: -18.391
bonds (distance) P-C4' energy: -16.573
flat angles C4'-P-C4' energy: -14.187
flat angles P-C4'-P energy: -12.631
tors. eta vs tors. theta energy: -17.127
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -214.482302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.482302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.647136 (E_RNA)
where:
Base-Base interactions energy: -142.954
where: short stacking energy: -54.829
Base-Backbone interact. energy: -1.188
local terms energy: -70.505694
where:
bonds (distance) C4'-P energy: -16.699
bonds (distance) P-C4' energy: -19.327
flat angles C4'-P-C4' energy: -14.387
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: -9.859
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: 4, replica: 3
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -181.298893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.298893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.631376 (E_RNA)
where:
Base-Base interactions energy: -126.025
where: short stacking energy: -51.309
Base-Backbone interact. energy: -0.119
local terms energy: -62.486549
where:
bonds (distance) C4'-P energy: -14.670
bonds (distance) P-C4' energy: -15.725
flat angles C4'-P-C4' energy: -14.224
flat angles P-C4'-P energy: -7.129
tors. eta vs tors. theta energy: -10.740
Dist. restrs. and SS energy: 7.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -191.102995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.102995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.224276 (E_RNA)
where:
Base-Base interactions energy: -128.498
where: short stacking energy: -45.450
Base-Backbone interact. energy: -0.390
local terms energy: -63.389988
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -17.796
flat angles C4'-P-C4' energy: -10.731
flat angles P-C4'-P energy: -10.258
tors. eta vs tors. theta energy: -10.474
Dist. restrs. and SS energy: 1.121 (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: 8
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -178.123261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.123261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.995140 (E_RNA)
where:
Base-Base interactions energy: -121.981
where: short stacking energy: -49.817
Base-Backbone interact. energy: -0.617
local terms energy: -59.700973
where:
bonds (distance) C4'-P energy: -10.244
bonds (distance) P-C4' energy: -13.042
flat angles C4'-P-C4' energy: -15.811
flat angles P-C4'-P energy: -5.032
tors. eta vs tors. theta energy: -15.571
Dist. restrs. and SS energy: 3.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -141.235374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.235374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.714468 (E_RNA)
where:
Base-Base interactions energy: -86.259
where: short stacking energy: -31.080
Base-Backbone interact. energy: -0.570
local terms energy: -60.885456
where:
bonds (distance) C4'-P energy: -11.502
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -13.307
flat angles P-C4'-P energy: -10.627
tors. eta vs tors. theta energy: -7.683
Dist. restrs. and SS energy: 6.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -134.527183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.527183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.034246 (E_RNA)
where:
Base-Base interactions energy: -88.919
where: short stacking energy: -27.526
Base-Backbone interact. energy: -0.348
local terms energy: -52.767270
where:
bonds (distance) C4'-P energy: -14.662
bonds (distance) P-C4' energy: -14.870
flat angles C4'-P-C4' energy: -10.144
flat angles P-C4'-P energy: -9.215
tors. eta vs tors. theta energy: -3.877
Dist. restrs. and SS energy: 7.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -225.056987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.056987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.340759 (E_RNA)
where:
Base-Base interactions energy: -150.067
where: short stacking energy: -59.700
Base-Backbone interact. energy: -0.601
local terms energy: -74.673484
where:
bonds (distance) C4'-P energy: -15.162
bonds (distance) P-C4' energy: -15.543
flat angles C4'-P-C4' energy: -17.938
flat angles P-C4'-P energy: -12.903
tors. eta vs tors. theta energy: -13.127
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -206.627935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.627935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.891261 (E_RNA)
where:
Base-Base interactions energy: -141.629
where: short stacking energy: -45.073
Base-Backbone interact. energy: -0.111
local terms energy: -65.151251
where:
bonds (distance) C4'-P energy: -13.346
bonds (distance) P-C4' energy: -13.245
flat angles C4'-P-C4' energy: -18.543
flat angles P-C4'-P energy: -11.467
tors. eta vs tors. theta energy: -8.551
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: 1
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -219.265519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.265519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.589433 (E_RNA)
where:
Base-Base interactions energy: -145.521
where: short stacking energy: -63.778
Base-Backbone interact. energy: -0.519
local terms energy: -74.183927
where:
bonds (distance) C4'-P energy: -13.209
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -17.160
flat angles P-C4'-P energy: -8.780
tors. eta vs tors. theta energy: -17.274
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -212.468828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.468828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.780648 (E_RNA)
where:
Base-Base interactions energy: -133.155
where: short stacking energy: -52.991
Base-Backbone interact. energy: -0.294
local terms energy: -80.143464
where:
bonds (distance) C4'-P energy: -18.384
bonds (distance) P-C4' energy: -17.276
flat angles C4'-P-C4' energy: -17.771
flat angles P-C4'-P energy: -11.038
tors. eta vs tors. theta energy: -15.675
Dist. restrs. and SS energy: 0.312 (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: 3
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -166.610559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.610559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.871213 (E_RNA)
where:
Base-Base interactions energy: -114.487
where: short stacking energy: -40.799
Base-Backbone interact. energy: -0.281
local terms energy: -58.103512
where:
bonds (distance) C4'-P energy: -11.476
bonds (distance) P-C4' energy: -14.517
flat angles C4'-P-C4' energy: -14.105
flat angles P-C4'-P energy: -9.959
tors. eta vs tors. theta energy: -8.047
Dist. restrs. and SS energy: 6.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -169.129064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.129064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.298486 (E_RNA)
where:
Base-Base interactions energy: -117.152
where: short stacking energy: -48.211
Base-Backbone interact. energy: -0.811
local terms energy: -59.457662
where:
bonds (distance) C4'-P energy: -16.442
bonds (distance) P-C4' energy: -15.403
flat angles C4'-P-C4' energy: -8.810
flat angles P-C4'-P energy: -8.220
tors. eta vs tors. theta energy: -10.582
Dist. restrs. and SS energy: 3.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.122 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -141.116978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.116978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.342893 (E_RNA)
where:
Base-Base interactions energy: -89.976
where: short stacking energy: -34.936
Base-Backbone interact. energy: -0.731
local terms energy: -55.635933
where:
bonds (distance) C4'-P energy: -12.318
bonds (distance) P-C4' energy: -16.979
flat angles C4'-P-C4' energy: -13.793
flat angles P-C4'-P energy: -7.060
tors. eta vs tors. theta energy: -5.486
Dist. restrs. and SS energy: 5.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -182.826174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.826174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.229465 (E_RNA)
where:
Base-Base interactions energy: -122.012
where: short stacking energy: -49.661
Base-Backbone interact. energy: 3.053
local terms energy: -68.270490
where:
bonds (distance) C4'-P energy: -14.753
bonds (distance) P-C4' energy: -16.415
flat angles C4'-P-C4' energy: -13.104
flat angles P-C4'-P energy: -10.309
tors. eta vs tors. theta energy: -13.690
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: 7
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -229.979435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.979435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.061479 (E_RNA)
where:
Base-Base interactions energy: -148.673
where: short stacking energy: -64.341
Base-Backbone interact. energy: -0.371
local terms energy: -81.068039
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -16.847
flat angles C4'-P-C4' energy: -17.451
flat angles P-C4'-P energy: -13.071
tors. eta vs tors. theta energy: -14.766
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -203.665059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.665059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.995817 (E_RNA)
where:
Base-Base interactions energy: -135.762
where: short stacking energy: -49.128
Base-Backbone interact. energy: -0.205
local terms energy: -68.029106
where:
bonds (distance) C4'-P energy: -15.946
bonds (distance) P-C4' energy: -15.376
flat angles C4'-P-C4' energy: -17.278
flat angles P-C4'-P energy: -9.392
tors. eta vs tors. theta energy: -10.036
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: 1
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -215.522001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.522001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.730147 (E_RNA)
where:
Base-Base interactions energy: -141.542
where: short stacking energy: -50.749
Base-Backbone interact. energy: -0.542
local terms energy: -73.646289
where:
bonds (distance) C4'-P energy: -12.216
bonds (distance) P-C4' energy: -19.168
flat angles C4'-P-C4' energy: -15.407
flat angles P-C4'-P energy: -8.690
tors. eta vs tors. theta energy: -18.166
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: 4, replica: 5
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -199.911567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.911567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.128471 (E_RNA)
where:
Base-Base interactions energy: -133.830
where: short stacking energy: -47.717
Base-Backbone interact. energy: -0.892
local terms energy: -66.193848
where:
bonds (distance) C4'-P energy: -12.699
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -13.810
flat angles P-C4'-P energy: -6.148
tors. eta vs tors. theta energy: -14.489
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -171.818232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.818232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.833669 (E_RNA)
where:
Base-Base interactions energy: -110.362
where: short stacking energy: -39.856
Base-Backbone interact. energy: -0.416
local terms energy: -67.055442
where:
bonds (distance) C4'-P energy: -16.273
bonds (distance) P-C4' energy: -15.488
flat angles C4'-P-C4' energy: -15.367
flat angles P-C4'-P energy: -11.409
tors. eta vs tors. theta energy: -8.518
Dist. restrs. and SS energy: 6.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -163.758102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.758102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.980743 (E_RNA)
where:
Base-Base interactions energy: -103.409
where: short stacking energy: -42.791
Base-Backbone interact. energy: -0.863
local terms energy: -65.355310
where:
bonds (distance) C4'-P energy: -11.844
bonds (distance) P-C4' energy: -18.516
flat angles C4'-P-C4' energy: -12.079
flat angles P-C4'-P energy: -12.018
tors. eta vs tors. theta energy: -10.897
Dist. restrs. and SS energy: 5.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -156.367802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.367802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.206926 (E_RNA)
where:
Base-Base interactions energy: -99.571
where: short stacking energy: -34.723
Base-Backbone interact. energy: -0.252
local terms energy: -59.383861
where:
bonds (distance) C4'-P energy: -14.901
bonds (distance) P-C4' energy: -15.411
flat angles C4'-P-C4' energy: -11.668
flat angles P-C4'-P energy: -7.532
tors. eta vs tors. theta energy: -9.871
Dist. restrs. and SS energy: 2.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -121.189520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.189520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.366320 (E_RNA)
where:
Base-Base interactions energy: -68.937
where: short stacking energy: -27.845
Base-Backbone interact. energy: -1.259
local terms energy: -58.170539
where:
bonds (distance) C4'-P energy: -10.654
bonds (distance) P-C4' energy: -14.993
flat angles C4'-P-C4' energy: -12.611
flat angles P-C4'-P energy: -12.677
tors. eta vs tors. theta energy: -7.235
Dist. restrs. and SS energy: 7.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -235.734779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.734779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.829555 (E_RNA)
where:
Base-Base interactions energy: -158.639
where: short stacking energy: -65.550
Base-Backbone interact. energy: -0.412
local terms energy: -76.778659
where:
bonds (distance) C4'-P energy: -13.815
bonds (distance) P-C4' energy: -16.205
flat angles C4'-P-C4' energy: -16.579
flat angles P-C4'-P energy: -11.166
tors. eta vs tors. theta energy: -19.013
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -224.339254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.339254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.786270 (E_RNA)
where:
Base-Base interactions energy: -144.277
where: short stacking energy: -61.764
Base-Backbone interact. energy: -0.542
local terms energy: -80.657505
where:
bonds (distance) C4'-P energy: -14.637
bonds (distance) P-C4' energy: -20.479
flat angles C4'-P-C4' energy: -14.967
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -18.393
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -201.941709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.941709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.410746 (E_RNA)
where:
Base-Base interactions energy: -131.235
where: short stacking energy: -50.417
Base-Backbone interact. energy: -1.450
local terms energy: -69.725132
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -15.636
flat angles C4'-P-C4' energy: -14.589
flat angles P-C4'-P energy: -14.522
tors. eta vs tors. theta energy: -9.476
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -211.767105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.767105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.854058 (E_RNA)
where:
Base-Base interactions energy: -139.027
where: short stacking energy: -53.741
Base-Backbone interact. energy: -0.421
local terms energy: -72.405498
where:
bonds (distance) C4'-P energy: -17.228
bonds (distance) P-C4' energy: -19.488
flat angles C4'-P-C4' energy: -13.452
flat angles P-C4'-P energy: -8.903
tors. eta vs tors. theta energy: -13.335
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: 3
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -176.595198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.595198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.823655 (E_RNA)
where:
Base-Base interactions energy: -113.087
where: short stacking energy: -42.312
Base-Backbone interact. energy: -0.238
local terms energy: -65.498968
where:
bonds (distance) C4'-P energy: -13.404
bonds (distance) P-C4' energy: -21.024
flat angles C4'-P-C4' energy: -10.669
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -8.014
Dist. restrs. and SS energy: 2.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -181.640663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.640663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.765679 (E_RNA)
where:
Base-Base interactions energy: -114.793
where: short stacking energy: -51.066
Base-Backbone interact. energy: -0.356
local terms energy: -70.685313
where:
bonds (distance) C4'-P energy: -13.106
bonds (distance) P-C4' energy: -15.693
flat angles C4'-P-C4' energy: -15.150
flat angles P-C4'-P energy: -10.616
tors. eta vs tors. theta energy: -16.120
Dist. restrs. and SS energy: 4.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -149.661808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.661808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.983971 (E_RNA)
where:
Base-Base interactions energy: -100.977
where: short stacking energy: -38.688
Base-Backbone interact. energy: 0.523
local terms energy: -54.530451
where:
bonds (distance) C4'-P energy: -17.928
bonds (distance) P-C4' energy: -16.403
flat angles C4'-P-C4' energy: -7.501
flat angles P-C4'-P energy: -3.279
tors. eta vs tors. theta energy: -9.420
Dist. restrs. and SS energy: 5.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -123.294147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.294147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.693659 (E_RNA)
where:
Base-Base interactions energy: -83.174
where: short stacking energy: -29.282
Base-Backbone interact. energy: -0.666
local terms energy: -46.854184
where:
bonds (distance) C4'-P energy: -7.408
bonds (distance) P-C4' energy: -16.473
flat angles C4'-P-C4' energy: -8.402
flat angles P-C4'-P energy: -9.339
tors. eta vs tors. theta energy: -5.233
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: 7
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -236.183120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.183120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.949770 (E_RNA)
where:
Base-Base interactions energy: -155.515
where: short stacking energy: -67.494
Base-Backbone interact. energy: -0.414
local terms energy: -81.021387
where:
bonds (distance) C4'-P energy: -15.491
bonds (distance) P-C4' energy: -15.736
flat angles C4'-P-C4' energy: -19.378
flat angles P-C4'-P energy: -13.343
tors. eta vs tors. theta energy: -17.074
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: 2, replica: 1
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -233.270998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.270998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.566243 (E_RNA)
where:
Base-Base interactions energy: -154.293
where: short stacking energy: -65.731
Base-Backbone interact. energy: -0.613
local terms energy: -78.659907
where:
bonds (distance) C4'-P energy: -16.402
bonds (distance) P-C4' energy: -20.391
flat angles C4'-P-C4' energy: -15.174
flat angles P-C4'-P energy: -8.667
tors. eta vs tors. theta energy: -18.027
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -204.935624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.935624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.086971 (E_RNA)
where:
Base-Base interactions energy: -127.541
where: short stacking energy: -45.988
Base-Backbone interact. energy: 0.350
local terms energy: -77.896375
where:
bonds (distance) C4'-P energy: -17.514
bonds (distance) P-C4' energy: -17.318
flat angles C4'-P-C4' energy: -15.868
flat angles P-C4'-P energy: -14.353
tors. eta vs tors. theta energy: -12.844
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -202.651804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.651804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.807527 (E_RNA)
where:
Base-Base interactions energy: -139.661
where: short stacking energy: -55.030
Base-Backbone interact. energy: -0.735
local terms energy: -62.410996
where:
bonds (distance) C4'-P energy: -15.723
bonds (distance) P-C4' energy: -11.940
flat angles C4'-P-C4' energy: -17.315
flat angles P-C4'-P energy: -8.390
tors. eta vs tors. theta energy: -9.044
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -164.205835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.205835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.373945 (E_RNA)
where:
Base-Base interactions energy: -101.221
where: short stacking energy: -39.858
Base-Backbone interact. energy: -0.246
local terms energy: -63.907554
where:
bonds (distance) C4'-P energy: -10.961
bonds (distance) P-C4' energy: -16.578
flat angles C4'-P-C4' energy: -16.657
flat angles P-C4'-P energy: -11.409
tors. eta vs tors. theta energy: -8.303
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: 6, replica: 8
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -136.557563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.557563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.506815 (E_RNA)
where:
Base-Base interactions energy: -84.749
where: short stacking energy: -32.317
Base-Backbone interact. energy: 0.668
local terms energy: -58.424858
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -17.801
flat angles C4'-P-C4' energy: -10.630
flat angles P-C4'-P energy: -9.653
tors. eta vs tors. theta energy: -4.418
Dist. restrs. and SS energy: 5.949 (S_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: 100
Temperature: 1.285714
Total energy: -119.208629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.208629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.729674 (E_RNA)
where:
Base-Base interactions energy: -87.161
where: short stacking energy: -34.774
Base-Backbone interact. energy: -0.686
local terms energy: -37.882764
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -15.910
flat angles C4'-P-C4' energy: -5.381
flat angles P-C4'-P energy: -4.704
tors. eta vs tors. theta energy: -4.701
Dist. restrs. and SS energy: 6.521 (S_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: 100
Temperature: 1.350000
Total energy: -165.924295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.924295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.521316 (E_RNA)
where:
Base-Base interactions energy: -110.093
where: short stacking energy: -40.301
Base-Backbone interact. energy: 0.116
local terms energy: -58.543990
where:
bonds (distance) C4'-P energy: -12.741
bonds (distance) P-C4' energy: -17.034
flat angles C4'-P-C4' energy: -8.113
flat angles P-C4'-P energy: -8.056
tors. eta vs tors. theta energy: -12.600
Dist. restrs. and SS energy: 2.597 (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: 101
Temperature: 0.900000
Total energy: -230.636779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.636779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.199278 (E_RNA)
where:
Base-Base interactions energy: -149.474
where: short stacking energy: -63.026
Base-Backbone interact. energy: -0.710
local terms energy: -81.015731
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -14.461
flat angles C4'-P-C4' energy: -17.360
flat angles P-C4'-P energy: -12.195
tors. eta vs tors. theta energy: -18.500
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: 1
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -231.797689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.797689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.005420 (E_RNA)
where:
Base-Base interactions energy: -151.324
where: short stacking energy: -63.502
Base-Backbone interact. energy: 0.286
local terms energy: -80.966844
where:
bonds (distance) C4'-P energy: -15.510
bonds (distance) P-C4' energy: -18.048
flat angles C4'-P-C4' energy: -17.631
flat angles P-C4'-P energy: -14.363
tors. eta vs tors. theta energy: -15.414
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: 5
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -211.101630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.101630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.308318 (E_RNA)
where:
Base-Base interactions energy: -136.362
where: short stacking energy: -60.813
Base-Backbone interact. energy: -0.730
local terms energy: -74.216295
where:
bonds (distance) C4'-P energy: -17.382
bonds (distance) P-C4' energy: -18.146
flat angles C4'-P-C4' energy: -15.032
flat angles P-C4'-P energy: -9.963
tors. eta vs tors. theta energy: -13.694
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: 4
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -200.568134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.568134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.067153 (E_RNA)
where:
Base-Base interactions energy: -132.648
where: short stacking energy: -50.112
Base-Backbone interact. energy: -0.949
local terms energy: -67.470473
where:
bonds (distance) C4'-P energy: -10.637
bonds (distance) P-C4' energy: -19.086
flat angles C4'-P-C4' energy: -17.027
flat angles P-C4'-P energy: -8.674
tors. eta vs tors. theta energy: -12.046
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -165.979216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.979216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.498556 (E_RNA)
where:
Base-Base interactions energy: -97.941
where: short stacking energy: -34.614
Base-Backbone interact. energy: 0.398
local terms energy: -71.955322
where:
bonds (distance) C4'-P energy: -18.169
bonds (distance) P-C4' energy: -13.714
flat angles C4'-P-C4' energy: -15.979
flat angles P-C4'-P energy: -14.942
tors. eta vs tors. theta energy: -9.152
Dist. restrs. and SS energy: 3.519 (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: 6
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -154.354470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.354470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.036304 (E_RNA)
where:
Base-Base interactions energy: -97.147
where: short stacking energy: -36.015
Base-Backbone interact. energy: -0.507
local terms energy: -61.382885
where:
bonds (distance) C4'-P energy: -14.617
bonds (distance) P-C4' energy: -16.831
flat angles C4'-P-C4' energy: -9.494
flat angles P-C4'-P energy: -12.563
tors. eta vs tors. theta energy: -7.878
Dist. restrs. and SS energy: 4.682 (S_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: 101
Temperature: 1.285714
Total energy: -168.454676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.454676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.345863 (E_RNA)
where:
Base-Base interactions energy: -105.805
where: short stacking energy: -45.008
Base-Backbone interact. energy: -0.782
local terms energy: -64.759514
where:
bonds (distance) C4'-P energy: -14.520
bonds (distance) P-C4' energy: -17.024
flat angles C4'-P-C4' energy: -17.273
flat angles P-C4'-P energy: -4.437
tors. eta vs tors. theta energy: -11.505
Dist. restrs. and SS energy: 2.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -165.664765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.664765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.256787 (E_RNA)
where:
Base-Base interactions energy: -106.666
where: short stacking energy: -31.974
Base-Backbone interact. energy: -0.106
local terms energy: -63.485044
where:
bonds (distance) C4'-P energy: -12.597
bonds (distance) P-C4' energy: -15.637
flat angles C4'-P-C4' energy: -13.770
flat angles P-C4'-P energy: -7.331
tors. eta vs tors. theta energy: -14.150
Dist. restrs. and SS energy: 4.592 (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: 7
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -229.644478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.644478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.883585 (E_RNA)
where:
Base-Base interactions energy: -149.807
where: short stacking energy: -69.300
Base-Backbone interact. energy: -0.473
local terms energy: -80.351761
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -18.397
flat angles C4'-P-C4' energy: -15.355
flat angles P-C4'-P energy: -13.940
tors. eta vs tors. theta energy: -14.587
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -218.816627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.816627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.930125 (E_RNA)
where:
Base-Base interactions energy: -146.270
where: short stacking energy: -61.032
Base-Backbone interact. energy: -0.793
local terms energy: -71.867706
where:
bonds (distance) C4'-P energy: -16.840
bonds (distance) P-C4' energy: -14.184
flat angles C4'-P-C4' energy: -14.947
flat angles P-C4'-P energy: -13.330
tors. eta vs tors. theta energy: -12.567
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: 5
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -205.624830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.624830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.878342 (E_RNA)
where:
Base-Base interactions energy: -132.754
where: short stacking energy: -53.628
Base-Backbone interact. energy: -0.816
local terms energy: -72.308006
where:
bonds (distance) C4'-P energy: -17.540
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -15.008
flat angles P-C4'-P energy: -10.111
tors. eta vs tors. theta energy: -10.378
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -190.646527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.646527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.086353 (E_RNA)
where:
Base-Base interactions energy: -127.479
where: short stacking energy: -47.427
Base-Backbone interact. energy: -0.902
local terms energy: -63.161071
where:
bonds (distance) C4'-P energy: -14.425
bonds (distance) P-C4' energy: -15.422
flat angles C4'-P-C4' energy: -10.983
flat angles P-C4'-P energy: -9.061
tors. eta vs tors. theta energy: -13.269
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -170.815505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.815505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.478666 (E_RNA)
where:
Base-Base interactions energy: -114.921
where: short stacking energy: -42.609
Base-Backbone interact. energy: -0.623
local terms energy: -58.934381
where:
bonds (distance) C4'-P energy: -17.300
bonds (distance) P-C4' energy: -16.197
flat angles C4'-P-C4' energy: -13.903
flat angles P-C4'-P energy: -4.281
tors. eta vs tors. theta energy: -7.254
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -158.026890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.026890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.946001 (E_RNA)
where:
Base-Base interactions energy: -108.082
where: short stacking energy: -41.434
Base-Backbone interact. energy: 0.459
local terms energy: -55.323057
where:
bonds (distance) C4'-P energy: -6.776
bonds (distance) P-C4' energy: -11.070
flat angles C4'-P-C4' energy: -14.597
flat angles P-C4'-P energy: -9.629
tors. eta vs tors. theta energy: -13.252
Dist. restrs. and SS energy: 4.919 (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: 2
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -146.807268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.807268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.901118 (E_RNA)
where:
Base-Base interactions energy: -91.404
where: short stacking energy: -25.864
Base-Backbone interact. energy: -0.120
local terms energy: -57.376656
where:
bonds (distance) C4'-P energy: -17.660
bonds (distance) P-C4' energy: -11.792
flat angles C4'-P-C4' energy: -15.136
flat angles P-C4'-P energy: -5.487
tors. eta vs tors. theta energy: -7.302
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -165.656566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.656566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.451415 (E_RNA)
where:
Base-Base interactions energy: -109.849
where: short stacking energy: -41.105
Base-Backbone interact. energy: -0.981
local terms energy: -59.620783
where:
bonds (distance) C4'-P energy: -15.913
bonds (distance) P-C4' energy: -9.340
flat angles C4'-P-C4' energy: -12.959
flat angles P-C4'-P energy: -11.137
tors. eta vs tors. theta energy: -10.272
Dist. restrs. and SS energy: 4.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -235.679133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.679133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.982355 (E_RNA)
where:
Base-Base interactions energy: -153.988
where: short stacking energy: -67.742
Base-Backbone interact. energy: 0.473
local terms energy: -83.024436
where:
bonds (distance) C4'-P energy: -13.932
bonds (distance) P-C4' energy: -19.840
flat angles C4'-P-C4' energy: -15.415
flat angles P-C4'-P energy: -14.303
tors. eta vs tors. theta energy: -19.534
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -216.412150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.412150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.508245 (E_RNA)
where:
Base-Base interactions energy: -139.979
where: short stacking energy: -53.087
Base-Backbone interact. energy: -0.698
local terms energy: -75.831289
where:
bonds (distance) C4'-P energy: -17.853
bonds (distance) P-C4' energy: -19.675
flat angles C4'-P-C4' energy: -19.202
flat angles P-C4'-P energy: -11.665
tors. eta vs tors. theta energy: -7.437
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -218.799593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.799593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.158291 (E_RNA)
where:
Base-Base interactions energy: -151.373
where: short stacking energy: -60.404
Base-Backbone interact. energy: -0.399
local terms energy: -67.385446
where:
bonds (distance) C4'-P energy: -12.935
bonds (distance) P-C4' energy: -16.833
flat angles C4'-P-C4' energy: -14.064
flat angles P-C4'-P energy: -7.022
tors. eta vs tors. theta energy: -16.531
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -204.932382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.932382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.475197 (E_RNA)
where:
Base-Base interactions energy: -133.448
where: short stacking energy: -55.559
Base-Backbone interact. energy: -0.873
local terms energy: -71.723210
where:
bonds (distance) C4'-P energy: -11.371
bonds (distance) P-C4' energy: -15.409
flat angles C4'-P-C4' energy: -20.218
flat angles P-C4'-P energy: -11.023
tors. eta vs tors. theta energy: -13.701
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -184.542482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.542482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.139311 (E_RNA)
where:
Base-Base interactions energy: -121.431
where: short stacking energy: -38.647
Base-Backbone interact. energy: -0.049
local terms energy: -63.658876
where:
bonds (distance) C4'-P energy: -13.288
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -16.007
flat angles P-C4'-P energy: -7.091
tors. eta vs tors. theta energy: -8.446
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: 6, replica: 2
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -148.451341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.451341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.294154 (E_RNA)
where:
Base-Base interactions energy: -95.710
where: short stacking energy: -31.834
Base-Backbone interact. energy: -0.344
local terms energy: -56.240525
where:
bonds (distance) C4'-P energy: -12.057
bonds (distance) P-C4' energy: -15.202
flat angles C4'-P-C4' energy: -10.708
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -6.212
Dist. restrs. and SS energy: 3.843 (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: 103
Temperature: 1.285714
Total energy: -158.051411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.051411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.153582 (E_RNA)
where:
Base-Base interactions energy: -97.264
where: short stacking energy: -35.079
Base-Backbone interact. energy: -0.926
local terms energy: -63.963324
where:
bonds (distance) C4'-P energy: -17.372
bonds (distance) P-C4' energy: -16.490
flat angles C4'-P-C4' energy: -14.208
flat angles P-C4'-P energy: -10.800
tors. eta vs tors. theta energy: -5.092
Dist. restrs. and SS energy: 4.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -129.640049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.640049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.734842 (E_RNA)
where:
Base-Base interactions energy: -87.540
where: short stacking energy: -37.666
Base-Backbone interact. energy: 0.308
local terms energy: -54.502889
where:
bonds (distance) C4'-P energy: -12.869
bonds (distance) P-C4' energy: -13.682
flat angles C4'-P-C4' energy: -12.430
flat angles P-C4'-P energy: -8.058
tors. eta vs tors. theta energy: -7.464
Dist. restrs. and SS energy: 12.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -234.120526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.120526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.269716 (E_RNA)
where:
Base-Base interactions energy: -153.106
where: short stacking energy: -64.813
Base-Backbone interact. energy: -0.919
local terms energy: -80.328615
where:
bonds (distance) C4'-P energy: -14.799
bonds (distance) P-C4' energy: -19.741
flat angles C4'-P-C4' energy: -18.308
flat angles P-C4'-P energy: -10.886
tors. eta vs tors. theta energy: -16.596
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -210.493358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.493358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.833081 (E_RNA)
where:
Base-Base interactions energy: -139.901
where: short stacking energy: -59.511
Base-Backbone interact. energy: 0.500
local terms energy: -71.432266
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -15.039
flat angles C4'-P-C4' energy: -12.756
flat angles P-C4'-P energy: -14.977
tors. eta vs tors. theta energy: -12.586
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: 1
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -219.931131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.931131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.382617 (E_RNA)
where:
Base-Base interactions energy: -144.526
where: short stacking energy: -59.293
Base-Backbone interact. energy: -0.320
local terms energy: -76.853481
where:
bonds (distance) C4'-P energy: -13.040
bonds (distance) P-C4' energy: -16.321
flat angles C4'-P-C4' energy: -19.415
flat angles P-C4'-P energy: -9.987
tors. eta vs tors. theta energy: -18.090
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -192.224217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.224217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.853723 (E_RNA)
where:
Base-Base interactions energy: -122.883
where: short stacking energy: -44.186
Base-Backbone interact. energy: -0.409
local terms energy: -70.257678
where:
bonds (distance) C4'-P energy: -14.621
bonds (distance) P-C4' energy: -17.999
flat angles C4'-P-C4' energy: -13.788
flat angles P-C4'-P energy: -13.012
tors. eta vs tors. theta energy: -10.838
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -185.806359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.806359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.032294 (E_RNA)
where:
Base-Base interactions energy: -132.290
where: short stacking energy: -51.939
Base-Backbone interact. energy: 0.029
local terms energy: -57.771683
where:
bonds (distance) C4'-P energy: -12.704
bonds (distance) P-C4' energy: -15.086
flat angles C4'-P-C4' energy: -12.504
flat angles P-C4'-P energy: -11.482
tors. eta vs tors. theta energy: -5.997
Dist. restrs. and SS energy: 4.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -165.220120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.220120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.435405 (E_RNA)
where:
Base-Base interactions energy: -110.055
where: short stacking energy: -41.262
Base-Backbone interact. energy: -0.156
local terms energy: -57.224233
where:
bonds (distance) C4'-P energy: -17.101
bonds (distance) P-C4' energy: -12.890
flat angles C4'-P-C4' energy: -11.805
flat angles P-C4'-P energy: -9.118
tors. eta vs tors. theta energy: -6.310
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -144.470854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.470854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.185081 (E_RNA)
where:
Base-Base interactions energy: -94.681
where: short stacking energy: -37.581
Base-Backbone interact. energy: -0.522
local terms energy: -54.982489
where:
bonds (distance) C4'-P energy: -14.356
bonds (distance) P-C4' energy: -11.250
flat angles C4'-P-C4' energy: -12.460
flat angles P-C4'-P energy: -8.554
tors. eta vs tors. theta energy: -8.362
Dist. restrs. and SS energy: 5.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -116.830348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.830348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.665974 (E_RNA)
where:
Base-Base interactions energy: -75.071
where: short stacking energy: -41.647
Base-Backbone interact. energy: -0.673
local terms energy: -53.922683
where:
bonds (distance) C4'-P energy: -10.639
bonds (distance) P-C4' energy: -16.718
flat angles C4'-P-C4' energy: -16.414
flat angles P-C4'-P energy: -3.279
tors. eta vs tors. theta energy: -6.873
Dist. restrs. and SS energy: 12.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -234.206328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.206328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.206328 (E_RNA)
where:
Base-Base interactions energy: -159.064
where: short stacking energy: -61.949
Base-Backbone interact. energy: -0.455
local terms energy: -74.783464
where:
bonds (distance) C4'-P energy: -18.401
bonds (distance) P-C4' energy: -13.896
flat angles C4'-P-C4' energy: -15.088
flat angles P-C4'-P energy: -11.396
tors. eta vs tors. theta energy: -16.003
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -216.885991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.885991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.949387 (E_RNA)
where:
Base-Base interactions energy: -144.154
where: short stacking energy: -54.931
Base-Backbone interact. energy: -0.535
local terms energy: -73.260305
where:
bonds (distance) C4'-P energy: -12.180
bonds (distance) P-C4' energy: -13.108
flat angles C4'-P-C4' energy: -17.407
flat angles P-C4'-P energy: -11.528
tors. eta vs tors. theta energy: -19.037
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -218.428477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.428477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.588021 (E_RNA)
where:
Base-Base interactions energy: -140.216
where: short stacking energy: -57.611
Base-Backbone interact. energy: -0.774
local terms energy: -77.598825
where:
bonds (distance) C4'-P energy: -17.569
bonds (distance) P-C4' energy: -20.659
flat angles C4'-P-C4' energy: -16.202
flat angles P-C4'-P energy: -8.911
tors. eta vs tors. theta energy: -14.258
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -205.610591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.610591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.036197 (E_RNA)
where:
Base-Base interactions energy: -134.411
where: short stacking energy: -52.076
Base-Backbone interact. energy: -0.204
local terms energy: -71.538271
where:
bonds (distance) C4'-P energy: -11.454
bonds (distance) P-C4' energy: -19.379
flat angles C4'-P-C4' energy: -15.799
flat angles P-C4'-P energy: -12.187
tors. eta vs tors. theta energy: -12.719
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -157.711967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.711967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.349270 (E_RNA)
where:
Base-Base interactions energy: -108.590
where: short stacking energy: -41.840
Base-Backbone interact. energy: -0.156
local terms energy: -53.603681
where:
bonds (distance) C4'-P energy: -15.533
bonds (distance) P-C4' energy: -16.174
flat angles C4'-P-C4' energy: -9.607
flat angles P-C4'-P energy: -9.101
tors. eta vs tors. theta energy: -3.188
Dist. restrs. and SS energy: 4.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -164.523225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.523225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.803432 (E_RNA)
where:
Base-Base interactions energy: -119.808
where: short stacking energy: -40.110
Base-Backbone interact. energy: -0.172
local terms energy: -47.823627
where:
bonds (distance) C4'-P energy: -11.755
bonds (distance) P-C4' energy: -9.211
flat angles C4'-P-C4' energy: -8.728
flat angles P-C4'-P energy: -7.489
tors. eta vs tors. theta energy: -10.641
Dist. restrs. and SS energy: 3.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -122.193423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.193423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.257068 (E_RNA)
where:
Base-Base interactions energy: -90.354
where: short stacking energy: -38.857
Base-Backbone interact. energy: -0.510
local terms energy: -38.363998
where:
bonds (distance) C4'-P energy: -3.432
bonds (distance) P-C4' energy: -11.455
flat angles C4'-P-C4' energy: -13.389
flat angles P-C4'-P energy: -2.807
tors. eta vs tors. theta energy: -7.281
Dist. restrs. and SS energy: 5.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -120.145745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.145745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.194672 (E_RNA)
where:
Base-Base interactions energy: -82.728
where: short stacking energy: -30.801
Base-Backbone interact. energy: -0.420
local terms energy: -43.045828
where:
bonds (distance) C4'-P energy: -10.722
bonds (distance) P-C4' energy: -10.764
flat angles C4'-P-C4' energy: -8.350
flat angles P-C4'-P energy: -7.068
tors. eta vs tors. theta energy: -6.142
Dist. restrs. and SS energy: 6.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -224.803624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.803624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.247259 (E_RNA)
where:
Base-Base interactions energy: -151.174
where: short stacking energy: -60.374
Base-Backbone interact. energy: -0.561
local terms energy: -73.511444
where:
bonds (distance) C4'-P energy: -14.621
bonds (distance) P-C4' energy: -18.691
flat angles C4'-P-C4' energy: -14.478
flat angles P-C4'-P energy: -10.079
tors. eta vs tors. theta energy: -15.642
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -216.136328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.136328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.543590 (E_RNA)
where:
Base-Base interactions energy: -139.977
where: short stacking energy: -55.319
Base-Backbone interact. energy: -0.538
local terms energy: -77.222327
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -14.342
flat angles C4'-P-C4' energy: -12.714
flat angles P-C4'-P energy: -16.874
tors. eta vs tors. theta energy: -16.512
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -214.587285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.587285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.612363 (E_RNA)
where:
Base-Base interactions energy: -141.237
where: short stacking energy: -56.547
Base-Backbone interact. energy: -0.646
local terms energy: -72.729539
where:
bonds (distance) C4'-P energy: -10.352
bonds (distance) P-C4' energy: -16.793
flat angles C4'-P-C4' energy: -18.158
flat angles P-C4'-P energy: -12.993
tors. eta vs tors. theta energy: -14.433
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: 4, replica: 4
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -210.638143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.638143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.864051 (E_RNA)
where:
Base-Base interactions energy: -140.166
where: short stacking energy: -58.156
Base-Backbone interact. energy: -0.785
local terms energy: -69.913123
where:
bonds (distance) C4'-P energy: -13.739
bonds (distance) P-C4' energy: -15.722
flat angles C4'-P-C4' energy: -16.431
flat angles P-C4'-P energy: -10.648
tors. eta vs tors. theta energy: -13.372
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: 5, replica: 2
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -183.490046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.490046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.858677 (E_RNA)
where:
Base-Base interactions energy: -131.845
where: short stacking energy: -49.631
Base-Backbone interact. energy: -0.167
local terms energy: -52.847079
where:
bonds (distance) C4'-P energy: -10.178
bonds (distance) P-C4' energy: -13.281
flat angles C4'-P-C4' energy: -11.165
flat angles P-C4'-P energy: -7.371
tors. eta vs tors. theta energy: -10.852
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: 6, replica: 6
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -141.674373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.674373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.895454 (E_RNA)
where:
Base-Base interactions energy: -89.896
where: short stacking energy: -37.069
Base-Backbone interact. energy: 0.071
local terms energy: -55.070169
where:
bonds (distance) C4'-P energy: -10.023
bonds (distance) P-C4' energy: -11.769
flat angles C4'-P-C4' energy: -11.337
flat angles P-C4'-P energy: -11.664
tors. eta vs tors. theta energy: -10.277
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -123.879611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.879611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.674192 (E_RNA)
where:
Base-Base interactions energy: -77.679
where: short stacking energy: -28.046
Base-Backbone interact. energy: -0.994
local terms energy: -50.001013
where:
bonds (distance) C4'-P energy: -13.138
bonds (distance) P-C4' energy: -14.632
flat angles C4'-P-C4' energy: -9.455
flat angles P-C4'-P energy: -8.749
tors. eta vs tors. theta energy: -4.028
Dist. restrs. and SS energy: 4.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -125.781081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.781081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.797768 (E_RNA)
where:
Base-Base interactions energy: -80.458
where: short stacking energy: -29.244
Base-Backbone interact. energy: 0.151
local terms energy: -53.584951
where:
bonds (distance) C4'-P energy: -10.598
bonds (distance) P-C4' energy: -15.612
flat angles C4'-P-C4' energy: -15.073
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -1.302
Dist. restrs. and SS energy: 8.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -236.099135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.099135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.205509 (E_RNA)
where:
Base-Base interactions energy: -153.887
where: short stacking energy: -65.613
Base-Backbone interact. energy: -0.144
local terms energy: -82.174723
where:
bonds (distance) C4'-P energy: -18.492
bonds (distance) P-C4' energy: -18.668
flat angles C4'-P-C4' energy: -16.944
flat angles P-C4'-P energy: -10.490
tors. eta vs tors. theta energy: -17.580
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -224.958608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.958608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.135838 (E_RNA)
where:
Base-Base interactions energy: -147.148
where: short stacking energy: -63.625
Base-Backbone interact. energy: -0.497
local terms energy: -77.490431
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -12.955
flat angles C4'-P-C4' energy: -19.002
flat angles P-C4'-P energy: -11.488
tors. eta vs tors. theta energy: -18.981
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -216.402002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.402002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.477180 (E_RNA)
where:
Base-Base interactions energy: -138.714
where: short stacking energy: -58.327
Base-Backbone interact. energy: -0.231
local terms energy: -77.622024
where:
bonds (distance) C4'-P energy: -17.246
bonds (distance) P-C4' energy: -16.405
flat angles C4'-P-C4' energy: -16.348
flat angles P-C4'-P energy: -13.152
tors. eta vs tors. theta energy: -14.471
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -212.806010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.806010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.898823 (E_RNA)
where:
Base-Base interactions energy: -135.616
where: short stacking energy: -54.017
Base-Backbone interact. energy: -0.613
local terms energy: -76.669195
where:
bonds (distance) C4'-P energy: -15.631
bonds (distance) P-C4' energy: -21.797
flat angles C4'-P-C4' energy: -12.897
flat angles P-C4'-P energy: -10.329
tors. eta vs tors. theta energy: -16.015
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: 5, replica: 2
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -146.824342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.824342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.435384 (E_RNA)
where:
Base-Base interactions energy: -98.485
where: short stacking energy: -32.423
Base-Backbone interact. energy: 0.095
local terms energy: -51.045402
where:
bonds (distance) C4'-P energy: -6.535
bonds (distance) P-C4' energy: -15.364
flat angles C4'-P-C4' energy: -10.982
flat angles P-C4'-P energy: -12.153
tors. eta vs tors. theta energy: -6.011
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -123.738432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.738432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.797944 (E_RNA)
where:
Base-Base interactions energy: -75.494
where: short stacking energy: -36.941
Base-Backbone interact. energy: -0.240
local terms energy: -60.063768
where:
bonds (distance) C4'-P energy: -14.591
bonds (distance) P-C4' energy: -12.565
flat angles C4'-P-C4' energy: -16.147
flat angles P-C4'-P energy: -10.780
tors. eta vs tors. theta energy: -5.980
Dist. restrs. and SS energy: 12.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -127.472472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.472472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.449824 (E_RNA)
where:
Base-Base interactions energy: -86.424
where: short stacking energy: -27.333
Base-Backbone interact. energy: -0.238
local terms energy: -48.788124
where:
bonds (distance) C4'-P energy: -15.415
bonds (distance) P-C4' energy: -7.869
flat angles C4'-P-C4' energy: -17.269
flat angles P-C4'-P energy: -9.290
tors. eta vs tors. theta energy: 1.055
Dist. restrs. and SS energy: 7.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -129.344042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.344042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.297870 (E_RNA)
where:
Base-Base interactions energy: -79.543
where: short stacking energy: -28.895
Base-Backbone interact. energy: -0.480
local terms energy: -56.280032
where:
bonds (distance) C4'-P energy: -18.773
bonds (distance) P-C4' energy: -14.100
flat angles C4'-P-C4' energy: -12.613
flat angles P-C4'-P energy: -8.762
tors. eta vs tors. theta energy: -2.033
Dist. restrs. and SS energy: 6.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -232.380612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.380612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.567303 (E_RNA)
where:
Base-Base interactions energy: -153.788
where: short stacking energy: -70.632
Base-Backbone interact. energy: -0.555
local terms energy: -78.224906
where:
bonds (distance) C4'-P energy: -15.598
bonds (distance) P-C4' energy: -18.172
flat angles C4'-P-C4' energy: -17.733
flat angles P-C4'-P energy: -10.381
tors. eta vs tors. theta energy: -16.341
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: 2, replica: 7
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -230.067728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.067728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.445047 (E_RNA)
where:
Base-Base interactions energy: -148.917
where: short stacking energy: -61.700
Base-Backbone interact. energy: -0.736
local terms energy: -81.480485
where:
bonds (distance) C4'-P energy: -14.721
bonds (distance) P-C4' energy: -16.974
flat angles C4'-P-C4' energy: -16.282
flat angles P-C4'-P energy: -14.558
tors. eta vs tors. theta energy: -18.945
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -212.638210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.638210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.727664 (E_RNA)
where:
Base-Base interactions energy: -139.470
where: short stacking energy: -60.066
Base-Backbone interact. energy: -0.779
local terms energy: -72.739431
where:
bonds (distance) C4'-P energy: -12.812
bonds (distance) P-C4' energy: -16.780
flat angles C4'-P-C4' energy: -15.536
flat angles P-C4'-P energy: -12.443
tors. eta vs tors. theta energy: -15.168
Dist. restrs. and SS energy: 0.089 (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: 5
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -204.271705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.271705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.277764 (E_RNA)
where:
Base-Base interactions energy: -137.769
where: short stacking energy: -51.179
Base-Backbone interact. energy: -0.264
local terms energy: -66.245081
where:
bonds (distance) C4'-P energy: -13.635
bonds (distance) P-C4' energy: -13.063
flat angles C4'-P-C4' energy: -15.507
flat angles P-C4'-P energy: -12.092
tors. eta vs tors. theta energy: -11.948
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -165.765454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.765454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.931962 (E_RNA)
where:
Base-Base interactions energy: -107.391
where: short stacking energy: -39.815
Base-Backbone interact. energy: -0.193
local terms energy: -61.347753
where:
bonds (distance) C4'-P energy: -17.565
bonds (distance) P-C4' energy: -14.942
flat angles C4'-P-C4' energy: -9.692
flat angles P-C4'-P energy: -10.683
tors. eta vs tors. theta energy: -8.466
Dist. restrs. and SS energy: 3.167 (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: 8
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -161.861119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.861119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.876860 (E_RNA)
where:
Base-Base interactions energy: -106.442
where: short stacking energy: -43.937
Base-Backbone interact. energy: 1.524
local terms energy: -59.044644
where:
bonds (distance) C4'-P energy: -14.675
bonds (distance) P-C4' energy: -17.790
flat angles C4'-P-C4' energy: -7.101
flat angles P-C4'-P energy: -8.552
tors. eta vs tors. theta energy: -10.927
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -149.313116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.313116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.889836 (E_RNA)
where:
Base-Base interactions energy: -101.558
where: short stacking energy: -43.350
Base-Backbone interact. energy: 0.169
local terms energy: -50.500878
where:
bonds (distance) C4'-P energy: -16.019
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -0.258
flat angles P-C4'-P energy: -11.983
tors. eta vs tors. theta energy: -5.021
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -124.532058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.532058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.401295 (E_RNA)
where:
Base-Base interactions energy: -76.803
where: short stacking energy: -29.087
Base-Backbone interact. energy: 0.209
local terms energy: -54.807060
where:
bonds (distance) C4'-P energy: -9.213
bonds (distance) P-C4' energy: -12.653
flat angles C4'-P-C4' energy: -17.487
flat angles P-C4'-P energy: -7.908
tors. eta vs tors. theta energy: -7.547
Dist. restrs. and SS energy: 6.869 (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: 1
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -222.402607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.402607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.747650 (E_RNA)
where:
Base-Base interactions energy: -147.209
where: short stacking energy: -65.728
Base-Backbone interact. energy: -0.427
local terms energy: -75.111761
where:
bonds (distance) C4'-P energy: -16.526
bonds (distance) P-C4' energy: -17.894
flat angles C4'-P-C4' energy: -14.383
flat angles P-C4'-P energy: -12.134
tors. eta vs tors. theta energy: -14.175
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -224.238216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.238216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.315268 (E_RNA)
where:
Base-Base interactions energy: -151.676
where: short stacking energy: -61.325
Base-Backbone interact. energy: -0.876
local terms energy: -71.999920
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -17.461
flat angles C4'-P-C4' energy: -14.460
flat angles P-C4'-P energy: -7.711
tors. eta vs tors. theta energy: -15.700
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -219.721699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.721699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.952924 (E_RNA)
where:
Base-Base interactions energy: -151.480
where: short stacking energy: -69.292
Base-Backbone interact. energy: 0.543
local terms energy: -70.254814
where:
bonds (distance) C4'-P energy: -13.659
bonds (distance) P-C4' energy: -10.909
flat angles C4'-P-C4' energy: -16.714
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -16.427
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -208.611744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.611744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.892732 (E_RNA)
where:
Base-Base interactions energy: -140.970
where: short stacking energy: -56.019
Base-Backbone interact. energy: -0.663
local terms energy: -67.260053
where:
bonds (distance) C4'-P energy: -15.187
bonds (distance) P-C4' energy: -14.621
flat angles C4'-P-C4' energy: -14.337
flat angles P-C4'-P energy: -9.520
tors. eta vs tors. theta energy: -13.595
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: 5, replica: 2
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -163.792266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.792266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.628112 (E_RNA)
where:
Base-Base interactions energy: -111.454
where: short stacking energy: -41.423
Base-Backbone interact. energy: 0.979
local terms energy: -57.152795
where:
bonds (distance) C4'-P energy: -12.783
bonds (distance) P-C4' energy: -12.688
flat angles C4'-P-C4' energy: -8.855
flat angles P-C4'-P energy: -11.324
tors. eta vs tors. theta energy: -11.503
Dist. restrs. and SS energy: 3.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -149.185511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.185511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.793596 (E_RNA)
where:
Base-Base interactions energy: -97.825
where: short stacking energy: -37.745
Base-Backbone interact. energy: 0.911
local terms energy: -54.880378
where:
bonds (distance) C4'-P energy: -15.565
bonds (distance) P-C4' energy: -16.448
flat angles C4'-P-C4' energy: -9.124
flat angles P-C4'-P energy: -12.347
tors. eta vs tors. theta energy: -1.397
Dist. restrs. and SS energy: 2.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -153.280484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.280484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.315788 (E_RNA)
where:
Base-Base interactions energy: -100.465
where: short stacking energy: -36.800
Base-Backbone interact. energy: -0.255
local terms energy: -55.596067
where:
bonds (distance) C4'-P energy: -12.257
bonds (distance) P-C4' energy: -13.791
flat angles C4'-P-C4' energy: -13.948
flat angles P-C4'-P energy: -4.548
tors. eta vs tors. theta energy: -11.052
Dist. restrs. and SS energy: 3.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -124.036023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.036023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.249114 (E_RNA)
where:
Base-Base interactions energy: -79.773
where: short stacking energy: -28.917
Base-Backbone interact. energy: -0.148
local terms energy: -52.802675
where:
bonds (distance) C4'-P energy: -13.420
bonds (distance) P-C4' energy: -16.299
flat angles C4'-P-C4' energy: 2.096
flat angles P-C4'-P energy: -13.834
tors. eta vs tors. theta energy: -11.346
Dist. restrs. and SS energy: 7.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -225.638241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.638241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.811917 (E_RNA)
where:
Base-Base interactions energy: -143.433
where: short stacking energy: -55.259
Base-Backbone interact. energy: -0.187
local terms energy: -83.677761
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -17.122
flat angles C4'-P-C4' energy: -17.948
flat angles P-C4'-P energy: -16.596
tors. eta vs tors. theta energy: -16.088
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -217.879658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.879658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.005159 (E_RNA)
where:
Base-Base interactions energy: -145.788
where: short stacking energy: -58.939
Base-Backbone interact. energy: -0.778
local terms energy: -71.643397
where:
bonds (distance) C4'-P energy: -14.837
bonds (distance) P-C4' energy: -16.241
flat angles C4'-P-C4' energy: -18.438
flat angles P-C4'-P energy: -10.372
tors. eta vs tors. theta energy: -11.756
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -218.185861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.185861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.739763 (E_RNA)
where:
Base-Base interactions energy: -145.097
where: short stacking energy: -65.979
Base-Backbone interact. energy: -0.274
local terms energy: -73.986035
where:
bonds (distance) C4'-P energy: -17.879
bonds (distance) P-C4' energy: -16.262
flat angles C4'-P-C4' energy: -18.881
flat angles P-C4'-P energy: -6.911
tors. eta vs tors. theta energy: -14.053
Dist. restrs. and SS energy: 0.554 (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: 7
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -209.131131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.131131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.482025 (E_RNA)
where:
Base-Base interactions energy: -147.139
where: short stacking energy: -59.346
Base-Backbone interact. energy: -0.549
local terms energy: -64.165405
where:
bonds (distance) C4'-P energy: -14.000
bonds (distance) P-C4' energy: -17.132
flat angles C4'-P-C4' energy: -8.272
flat angles P-C4'-P energy: -9.295
tors. eta vs tors. theta energy: -15.466
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.371 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -149.565613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.565613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.981427 (E_RNA)
where:
Base-Base interactions energy: -97.626
where: short stacking energy: -38.604
Base-Backbone interact. energy: -0.121
local terms energy: -55.234918
where:
bonds (distance) C4'-P energy: -12.533
bonds (distance) P-C4' energy: -13.150
flat angles C4'-P-C4' energy: -8.673
flat angles P-C4'-P energy: -9.527
tors. eta vs tors. theta energy: -11.352
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: 6, replica: 8
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -143.138877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.138877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.057183 (E_RNA)
where:
Base-Base interactions energy: -91.568
where: short stacking energy: -27.461
Base-Backbone interact. energy: -0.384
local terms energy: -53.105501
where:
bonds (distance) C4'-P energy: -12.903
bonds (distance) P-C4' energy: -13.497
flat angles C4'-P-C4' energy: -7.896
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -4.591
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -128.204853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.204853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.712713 (E_RNA)
where:
Base-Base interactions energy: -80.766
where: short stacking energy: -36.221
Base-Backbone interact. energy: -0.521
local terms energy: -54.981970
where:
bonds (distance) C4'-P energy: -13.533
bonds (distance) P-C4' energy: -18.231
flat angles C4'-P-C4' energy: -14.953
flat angles P-C4'-P energy: -7.067
tors. eta vs tors. theta energy: -1.197
Dist. restrs. and SS energy: 7.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -153.484129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.484129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.112832 (E_RNA)
where:
Base-Base interactions energy: -98.587
where: short stacking energy: -38.841
Base-Backbone interact. energy: 1.052
local terms energy: -60.578340
where:
bonds (distance) C4'-P energy: -13.669
bonds (distance) P-C4' energy: -12.749
flat angles C4'-P-C4' energy: -14.631
flat angles P-C4'-P energy: -9.690
tors. eta vs tors. theta energy: -9.839
Dist. restrs. and SS energy: 4.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -231.374939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.374939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.897756 (E_RNA)
where:
Base-Base interactions energy: -152.995
where: short stacking energy: -69.425
Base-Backbone interact. energy: -0.163
local terms energy: -79.212178
where:
bonds (distance) C4'-P energy: -14.637
bonds (distance) P-C4' energy: -17.589
flat angles C4'-P-C4' energy: -16.614
flat angles P-C4'-P energy: -11.707
tors. eta vs tors. theta energy: -18.664
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -215.109895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.109895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.227866 (E_RNA)
where:
Base-Base interactions energy: -140.679
where: short stacking energy: -52.121
Base-Backbone interact. energy: -0.750
local terms energy: -74.084752
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -15.258
flat angles C4'-P-C4' energy: -15.642
flat angles P-C4'-P energy: -15.158
tors. eta vs tors. theta energy: -10.184
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -212.212811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.212811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.240853 (E_RNA)
where:
Base-Base interactions energy: -135.420
where: short stacking energy: -52.885
Base-Backbone interact. energy: -0.723
local terms energy: -78.313100
where:
bonds (distance) C4'-P energy: -16.609
bonds (distance) P-C4' energy: -19.936
flat angles C4'-P-C4' energy: -18.818
flat angles P-C4'-P energy: -10.212
tors. eta vs tors. theta energy: -12.739
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -205.312970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.312970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.597515 (E_RNA)
where:
Base-Base interactions energy: -137.467
where: short stacking energy: -55.045
Base-Backbone interact. energy: -0.864
local terms energy: -69.815171
where:
bonds (distance) C4'-P energy: -16.379
bonds (distance) P-C4' energy: -18.597
flat angles C4'-P-C4' energy: -10.220
flat angles P-C4'-P energy: -8.613
tors. eta vs tors. theta energy: -16.006
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -147.084475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.084475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.240981 (E_RNA)
where:
Base-Base interactions energy: -86.054
where: short stacking energy: -31.798
Base-Backbone interact. energy: -0.340
local terms energy: -64.847299
where:
bonds (distance) C4'-P energy: -15.336
bonds (distance) P-C4' energy: -15.762
flat angles C4'-P-C4' energy: -15.056
flat angles P-C4'-P energy: -10.108
tors. eta vs tors. theta energy: -8.586
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -144.558827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.558827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.288820 (E_RNA)
where:
Base-Base interactions energy: -99.670
where: short stacking energy: -34.774
Base-Backbone interact. energy: -0.228
local terms energy: -51.184372
where:
bonds (distance) C4'-P energy: -11.109
bonds (distance) P-C4' energy: -19.220
flat angles C4'-P-C4' energy: -5.554
flat angles P-C4'-P energy: -7.680
tors. eta vs tors. theta energy: -7.621
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -128.086407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.086407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.572328 (E_RNA)
where:
Base-Base interactions energy: -84.885
where: short stacking energy: -36.584
Base-Backbone interact. energy: -0.110
local terms energy: -48.616789
where:
bonds (distance) C4'-P energy: -10.336
bonds (distance) P-C4' energy: -13.659
flat angles C4'-P-C4' energy: -9.789
flat angles P-C4'-P energy: -7.234
tors. eta vs tors. theta energy: -7.599
Dist. restrs. and SS energy: 4.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -135.997050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.997050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.882000 (E_RNA)
where:
Base-Base interactions energy: -91.883
where: short stacking energy: -30.234
Base-Backbone interact. energy: -0.146
local terms energy: -46.852517
where:
bonds (distance) C4'-P energy: -14.389
bonds (distance) P-C4' energy: -18.207
flat angles C4'-P-C4' energy: -8.088
flat angles P-C4'-P energy: -1.290
tors. eta vs tors. theta energy: -4.878
Dist. restrs. and SS energy: 2.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -230.755251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.755251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.846846 (E_RNA)
where:
Base-Base interactions energy: -147.604
where: short stacking energy: -59.017
Base-Backbone interact. energy: -1.156
local terms energy: -82.086186
where:
bonds (distance) C4'-P energy: -19.655
bonds (distance) P-C4' energy: -19.861
flat angles C4'-P-C4' energy: -15.802
flat angles P-C4'-P energy: -11.608
tors. eta vs tors. theta energy: -15.160
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -222.681735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.681735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.367214 (E_RNA)
where:
Base-Base interactions energy: -145.623
where: short stacking energy: -59.222
Base-Backbone interact. energy: -0.306
local terms energy: -78.135105
where:
bonds (distance) C4'-P energy: -11.793
bonds (distance) P-C4' energy: -19.084
flat angles C4'-P-C4' energy: -18.124
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -15.532
Dist. restrs. and SS energy: 0.685 (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: 5
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -213.812325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.812325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.006734 (E_RNA)
where:
Base-Base interactions energy: -137.803
where: short stacking energy: -57.016
Base-Backbone interact. energy: -0.862
local terms energy: -75.342162
where:
bonds (distance) C4'-P energy: -13.139
bonds (distance) P-C4' energy: -19.316
flat angles C4'-P-C4' energy: -18.689
flat angles P-C4'-P energy: -9.099
tors. eta vs tors. theta energy: -15.099
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -215.365569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.365569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.224176 (E_RNA)
where:
Base-Base interactions energy: -145.479
where: short stacking energy: -61.188
Base-Backbone interact. energy: -1.075
local terms energy: -69.896107
where:
bonds (distance) C4'-P energy: -15.188
bonds (distance) P-C4' energy: -16.976
flat angles C4'-P-C4' energy: -13.605
flat angles P-C4'-P energy: -10.968
tors. eta vs tors. theta energy: -13.159
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -158.195189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.195189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.951908 (E_RNA)
where:
Base-Base interactions energy: -104.269
where: short stacking energy: -35.070
Base-Backbone interact. energy: -0.113
local terms energy: -59.569949
where:
bonds (distance) C4'-P energy: -16.086
bonds (distance) P-C4' energy: -14.194
flat angles C4'-P-C4' energy: -14.380
flat angles P-C4'-P energy: -10.444
tors. eta vs tors. theta energy: -4.467
Dist. restrs. and SS energy: 5.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -142.041404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.041404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.063968 (E_RNA)
where:
Base-Base interactions energy: -96.228
where: short stacking energy: -36.090
Base-Backbone interact. energy: -0.129
local terms energy: -47.707487
where:
bonds (distance) C4'-P energy: -13.738
bonds (distance) P-C4' energy: -9.797
flat angles C4'-P-C4' energy: -12.218
flat angles P-C4'-P energy: -6.052
tors. eta vs tors. theta energy: -5.902
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -149.373267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.373267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.177732 (E_RNA)
where:
Base-Base interactions energy: -102.629
where: short stacking energy: -40.059
Base-Backbone interact. energy: -0.595
local terms energy: -51.953481
where:
bonds (distance) C4'-P energy: -11.257
bonds (distance) P-C4' energy: -15.023
flat angles C4'-P-C4' energy: -10.318
flat angles P-C4'-P energy: -7.321
tors. eta vs tors. theta energy: -8.034
Dist. restrs. and SS energy: 5.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -120.062125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.062125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.109600 (E_RNA)
where:
Base-Base interactions energy: -74.980
where: short stacking energy: -27.612
Base-Backbone interact. energy: -0.292
local terms energy: -52.084931
where:
bonds (distance) C4'-P energy: -13.485
bonds (distance) P-C4' energy: -14.230
flat angles C4'-P-C4' energy: -9.767
flat angles P-C4'-P energy: -8.824
tors. eta vs tors. theta energy: -5.778
Dist. restrs. and SS energy: 6.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -215.339784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.339784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.432168 (E_RNA)
where:
Base-Base interactions energy: -146.556
where: short stacking energy: -59.750
Base-Backbone interact. energy: -0.017
local terms energy: -68.858824
where:
bonds (distance) C4'-P energy: -14.807
bonds (distance) P-C4' energy: -18.265
flat angles C4'-P-C4' energy: -16.372
flat angles P-C4'-P energy: -6.409
tors. eta vs tors. theta energy: -13.006
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -217.323863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.323863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.305402 (E_RNA)
where:
Base-Base interactions energy: -138.944
where: short stacking energy: -66.083
Base-Backbone interact. energy: -0.205
local terms energy: -79.156554
where:
bonds (distance) C4'-P energy: -17.684
bonds (distance) P-C4' energy: -15.316
flat angles C4'-P-C4' energy: -16.220
flat angles P-C4'-P energy: -10.852
tors. eta vs tors. theta energy: -19.085
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -214.711946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.711946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.129570 (E_RNA)
where:
Base-Base interactions energy: -142.067
where: short stacking energy: -58.300
Base-Backbone interact. energy: -0.399
local terms energy: -72.663779
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -14.641
flat angles C4'-P-C4' energy: -17.542
flat angles P-C4'-P energy: -10.542
tors. eta vs tors. theta energy: -15.165
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: 7
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -219.009436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.009436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.574951 (E_RNA)
where:
Base-Base interactions energy: -142.832
where: short stacking energy: -58.075
Base-Backbone interact. energy: -1.120
local terms energy: -76.138940
where:
bonds (distance) C4'-P energy: -15.469
bonds (distance) P-C4' energy: -20.219
flat angles C4'-P-C4' energy: -15.087
flat angles P-C4'-P energy: -10.326
tors. eta vs tors. theta energy: -15.039
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -155.195415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.195415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.047448 (E_RNA)
where:
Base-Base interactions energy: -97.159
where: short stacking energy: -38.315
Base-Backbone interact. energy: -0.273
local terms energy: -63.615189
where:
bonds (distance) C4'-P energy: -15.287
bonds (distance) P-C4' energy: -16.222
flat angles C4'-P-C4' energy: -14.873
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -4.798
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -149.103264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.103264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.356578 (E_RNA)
where:
Base-Base interactions energy: -103.822
where: short stacking energy: -32.795
Base-Backbone interact. energy: -0.260
local terms energy: -48.617346
where:
bonds (distance) C4'-P energy: -15.195
bonds (distance) P-C4' energy: -10.633
flat angles C4'-P-C4' energy: -13.480
flat angles P-C4'-P energy: -3.944
tors. eta vs tors. theta energy: -5.365
Dist. restrs. and SS energy: 3.253 (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: 8
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -132.098997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.098997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.006829 (E_RNA)
where:
Base-Base interactions energy: -92.598
where: short stacking energy: -28.965
Base-Backbone interact. energy: -0.641
local terms energy: -47.259273
where:
bonds (distance) C4'-P energy: -16.467
bonds (distance) P-C4' energy: -17.821
flat angles C4'-P-C4' energy: -7.358
flat angles P-C4'-P energy: -5.208
tors. eta vs tors. theta energy: -0.405
Dist. restrs. and SS energy: 7.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -114.478799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.478799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.006146 (E_RNA)
where:
Base-Base interactions energy: -83.151
where: short stacking energy: -30.448
Base-Backbone interact. energy: -0.269
local terms energy: -38.954548
where:
bonds (distance) C4'-P energy: -12.208
bonds (distance) P-C4' energy: -13.572
flat angles C4'-P-C4' energy: -11.808
flat angles P-C4'-P energy: 6.733
tors. eta vs tors. theta energy: -8.099
Dist. restrs. and SS energy: 7.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -227.744453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.744453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.292000 (E_RNA)
where:
Base-Base interactions energy: -151.661
where: short stacking energy: -60.235
Base-Backbone interact. energy: -0.306
local terms energy: -79.406310
where:
bonds (distance) C4'-P energy: -16.964
bonds (distance) P-C4' energy: -17.791
flat angles C4'-P-C4' energy: -14.760
flat angles P-C4'-P energy: -13.387
tors. eta vs tors. theta energy: -16.505
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.081 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -223.018267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.018267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.435105 (E_RNA)
where:
Base-Base interactions energy: -152.968
where: short stacking energy: -61.821
Base-Backbone interact. energy: -0.822
local terms energy: -69.644272
where:
bonds (distance) C4'-P energy: -17.952
bonds (distance) P-C4' energy: -7.386
flat angles C4'-P-C4' energy: -15.792
flat angles P-C4'-P energy: -13.303
tors. eta vs tors. theta energy: -15.211
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: 7
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -214.513224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.513224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.626074 (E_RNA)
where:
Base-Base interactions energy: -137.074
where: short stacking energy: -55.234
Base-Backbone interact. energy: -0.726
local terms energy: -78.722234
where:
bonds (distance) C4'-P energy: -16.979
bonds (distance) P-C4' energy: -17.590
flat angles C4'-P-C4' energy: -16.367
flat angles P-C4'-P energy: -10.323
tors. eta vs tors. theta energy: -17.464
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -206.653141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.653141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.702502 (E_RNA)
where:
Base-Base interactions energy: -143.918
where: short stacking energy: -61.787
Base-Backbone interact. energy: 0.193
local terms energy: -62.977935
where:
bonds (distance) C4'-P energy: -11.861
bonds (distance) P-C4' energy: -14.658
flat angles C4'-P-C4' energy: -14.788
flat angles P-C4'-P energy: -6.822
tors. eta vs tors. theta energy: -14.849
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -156.135379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.135379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.440081 (E_RNA)
where:
Base-Base interactions energy: -101.996
where: short stacking energy: -31.056
Base-Backbone interact. energy: -0.624
local terms energy: -58.819809
where:
bonds (distance) C4'-P energy: -15.685
bonds (distance) P-C4' energy: -15.493
flat angles C4'-P-C4' energy: -15.696
flat angles P-C4'-P energy: -7.691
tors. eta vs tors. theta energy: -4.255
Dist. restrs. and SS energy: 5.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -160.539795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.539795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.109309 (E_RNA)
where:
Base-Base interactions energy: -103.199
where: short stacking energy: -37.505
Base-Backbone interact. energy: -0.734
local terms energy: -61.177135
where:
bonds (distance) C4'-P energy: -16.691
bonds (distance) P-C4' energy: -8.234
flat angles C4'-P-C4' energy: -9.843
flat angles P-C4'-P energy: -12.770
tors. eta vs tors. theta energy: -13.639
Dist. restrs. and SS energy: 4.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -144.202006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.202006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.258657 (E_RNA)
where:
Base-Base interactions energy: -82.658
where: short stacking energy: -32.822
Base-Backbone interact. energy: 0.637
local terms energy: -65.237538
where:
bonds (distance) C4'-P energy: -11.408
bonds (distance) P-C4' energy: -17.966
flat angles C4'-P-C4' energy: -10.760
flat angles P-C4'-P energy: -10.908
tors. eta vs tors. theta energy: -14.195
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -132.973091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.973091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.115982 (E_RNA)
where:
Base-Base interactions energy: -91.047
where: short stacking energy: -29.902
Base-Backbone interact. energy: 0.115
local terms energy: -47.183735
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -8.279
flat angles C4'-P-C4' energy: -12.347
flat angles P-C4'-P energy: -6.795
tors. eta vs tors. theta energy: -3.747
Dist. restrs. and SS energy: 5.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -227.237520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.237520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.495806 (E_RNA)
where:
Base-Base interactions energy: -149.886
where: short stacking energy: -61.738
Base-Backbone interact. energy: -0.307
local terms energy: -78.175810
where:
bonds (distance) C4'-P energy: -16.111
bonds (distance) P-C4' energy: -16.895
flat angles C4'-P-C4' energy: -15.721
flat angles P-C4'-P energy: -11.170
tors. eta vs tors. theta energy: -18.279
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -207.804094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.804094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.036025 (E_RNA)
where:
Base-Base interactions energy: -143.017
where: short stacking energy: -54.536
Base-Backbone interact. energy: -0.862
local terms energy: -66.859358
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -16.597
flat angles C4'-P-C4' energy: -15.529
flat angles P-C4'-P energy: -7.556
tors. eta vs tors. theta energy: -13.374
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.702 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -215.120830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.120830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.459004 (E_RNA)
where:
Base-Base interactions energy: -142.867
where: short stacking energy: -56.171
Base-Backbone interact. energy: -0.364
local terms energy: -72.228133
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -12.248
flat angles C4'-P-C4' energy: -14.645
flat angles P-C4'-P energy: -12.012
tors. eta vs tors. theta energy: -16.699
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -203.619341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.619341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.812195 (E_RNA)
where:
Base-Base interactions energy: -140.111
where: short stacking energy: -53.509
Base-Backbone interact. energy: -0.889
local terms energy: -62.812212
where:
bonds (distance) C4'-P energy: -14.956
bonds (distance) P-C4' energy: -14.940
flat angles C4'-P-C4' energy: -13.707
flat angles P-C4'-P energy: -7.879
tors. eta vs tors. theta energy: -11.331
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -157.206816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.206816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.497036 (E_RNA)
where:
Base-Base interactions energy: -107.797
where: short stacking energy: -32.565
Base-Backbone interact. energy: -0.447
local terms energy: -54.252243
where:
bonds (distance) C4'-P energy: -15.623
bonds (distance) P-C4' energy: -17.541
flat angles C4'-P-C4' energy: -11.580
flat angles P-C4'-P energy: -8.085
tors. eta vs tors. theta energy: -1.423
Dist. restrs. and SS energy: 5.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -148.483520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.483520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.066198 (E_RNA)
where:
Base-Base interactions energy: -89.922
where: short stacking energy: -34.658
Base-Backbone interact. energy: -0.350
local terms energy: -60.793971
where:
bonds (distance) C4'-P energy: -17.664
bonds (distance) P-C4' energy: -13.974
flat angles C4'-P-C4' energy: -16.433
flat angles P-C4'-P energy: -5.345
tors. eta vs tors. theta energy: -7.378
Dist. restrs. and SS energy: 2.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -147.082411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.082411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.875697 (E_RNA)
where:
Base-Base interactions energy: -89.678
where: short stacking energy: -36.127
Base-Backbone interact. energy: -0.453
local terms energy: -64.744982
where:
bonds (distance) C4'-P energy: -14.948
bonds (distance) P-C4' energy: -16.393
flat angles C4'-P-C4' energy: -12.919
flat angles P-C4'-P energy: -7.169
tors. eta vs tors. theta energy: -13.316
Dist. restrs. and SS energy: 7.793 (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: 8
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -111.344466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.344466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.718815 (E_RNA)
where:
Base-Base interactions energy: -66.423
where: short stacking energy: -27.879
Base-Backbone interact. energy: -0.160
local terms energy: -57.200884
where:
bonds (distance) C4'-P energy: -13.483
bonds (distance) P-C4' energy: -13.540
flat angles C4'-P-C4' energy: -14.376
flat angles P-C4'-P energy: -8.287
tors. eta vs tors. theta energy: -7.516
Dist. restrs. and SS energy: 12.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -212.646095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.646095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.987871 (E_RNA)
where:
Base-Base interactions energy: -140.371
where: short stacking energy: -57.411
Base-Backbone interact. energy: -1.202
local terms energy: -73.770682
where:
bonds (distance) C4'-P energy: -14.339
bonds (distance) P-C4' energy: -17.269
flat angles C4'-P-C4' energy: -16.805
flat angles P-C4'-P energy: -14.314
tors. eta vs tors. theta energy: -11.044
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -229.659683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.659683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.187163 (E_RNA)
where:
Base-Base interactions energy: -148.491
where: short stacking energy: -65.546
Base-Backbone interact. energy: -0.553
local terms energy: -82.218221
where:
bonds (distance) C4'-P energy: -17.398
bonds (distance) P-C4' energy: -20.383
flat angles C4'-P-C4' energy: -15.057
flat angles P-C4'-P energy: -12.610
tors. eta vs tors. theta energy: -16.771
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -209.849212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.849212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.047492 (E_RNA)
where:
Base-Base interactions energy: -141.108
where: short stacking energy: -54.782
Base-Backbone interact. energy: -0.446
local terms energy: -68.493311
where:
bonds (distance) C4'-P energy: -14.560
bonds (distance) P-C4' energy: -14.631
flat angles C4'-P-C4' energy: -15.708
flat angles P-C4'-P energy: -11.507
tors. eta vs tors. theta energy: -12.088
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -204.548355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.548355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.919959 (E_RNA)
where:
Base-Base interactions energy: -138.577
where: short stacking energy: -55.548
Base-Backbone interact. energy: 0.983
local terms energy: -68.326146
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -16.384
flat angles C4'-P-C4' energy: -17.607
flat angles P-C4'-P energy: -8.687
tors. eta vs tors. theta energy: -11.781
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: 5, replica: 3
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -157.515052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.515052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.102038 (E_RNA)
where:
Base-Base interactions energy: -96.439
where: short stacking energy: -40.913
Base-Backbone interact. energy: -0.478
local terms energy: -64.185214
where:
bonds (distance) C4'-P energy: -17.696
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -8.509
flat angles P-C4'-P energy: -8.958
tors. eta vs tors. theta energy: -10.163
Dist. restrs. and SS energy: 3.587 (S_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: 116
Temperature: 1.221429
Total energy: -159.134817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.134817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.245248 (E_RNA)
where:
Base-Base interactions energy: -105.783
where: short stacking energy: -34.593
Base-Backbone interact. energy: -0.556
local terms energy: -61.906627
where:
bonds (distance) C4'-P energy: -13.515
bonds (distance) P-C4' energy: -17.446
flat angles C4'-P-C4' energy: -13.064
flat angles P-C4'-P energy: -11.478
tors. eta vs tors. theta energy: -6.403
Dist. restrs. and SS energy: 9.110 (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: 6
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -150.644864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.644864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.116642 (E_RNA)
where:
Base-Base interactions energy: -91.418
where: short stacking energy: -25.909
Base-Backbone interact. energy: -0.078
local terms energy: -62.620680
where:
bonds (distance) C4'-P energy: -15.641
bonds (distance) P-C4' energy: -15.347
flat angles C4'-P-C4' energy: -15.545
flat angles P-C4'-P energy: -10.828
tors. eta vs tors. theta energy: -5.259
Dist. restrs. and SS energy: 3.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -149.787668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.787668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.304909 (E_RNA)
where:
Base-Base interactions energy: -108.092
where: short stacking energy: -35.779
Base-Backbone interact. energy: -0.362
local terms energy: -44.067584
where:
bonds (distance) C4'-P energy: -14.114
bonds (distance) P-C4' energy: -10.089
flat angles C4'-P-C4' energy: -6.671
flat angles P-C4'-P energy: -7.480
tors. eta vs tors. theta energy: -5.713
Dist. restrs. and SS energy: 2.517 (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: 7
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -206.227736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.227736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.372015 (E_RNA)
where:
Base-Base interactions energy: -139.839
where: short stacking energy: -56.861
Base-Backbone interact. energy: -1.328
local terms energy: -65.205616
where:
bonds (distance) C4'-P energy: -14.487
bonds (distance) P-C4' energy: -15.486
flat angles C4'-P-C4' energy: -15.340
flat angles P-C4'-P energy: -4.718
tors. eta vs tors. theta energy: -15.174
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: 5
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -217.325333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.325333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.521800 (E_RNA)
where:
Base-Base interactions energy: -146.057
where: short stacking energy: -61.618
Base-Backbone interact. energy: -0.474
local terms energy: -72.304105
where:
bonds (distance) C4'-P energy: -11.717
bonds (distance) P-C4' energy: -17.490
flat angles C4'-P-C4' energy: -15.664
flat angles P-C4'-P energy: -12.443
tors. eta vs tors. theta energy: -14.990
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -220.309754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.309754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.492872 (E_RNA)
where:
Base-Base interactions energy: -143.925
where: short stacking energy: -62.365
Base-Backbone interact. energy: -0.883
local terms energy: -75.684042
where:
bonds (distance) C4'-P energy: -14.696
bonds (distance) P-C4' energy: -18.554
flat angles C4'-P-C4' energy: -12.630
flat angles P-C4'-P energy: -12.951
tors. eta vs tors. theta energy: -16.853
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -216.883487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.883487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.965881 (E_RNA)
where:
Base-Base interactions energy: -147.317
where: short stacking energy: -55.629
Base-Backbone interact. energy: -0.047
local terms energy: -70.218559
where:
bonds (distance) C4'-P energy: -13.888
bonds (distance) P-C4' energy: -18.927
flat angles C4'-P-C4' energy: -10.745
flat angles P-C4'-P energy: -11.773
tors. eta vs tors. theta energy: -14.887
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -165.349170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.349170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.458434 (E_RNA)
where:
Base-Base interactions energy: -115.027
where: short stacking energy: -48.523
Base-Backbone interact. energy: -0.253
local terms energy: -53.178167
where:
bonds (distance) C4'-P energy: -14.832
bonds (distance) P-C4' energy: -16.641
flat angles C4'-P-C4' energy: -11.124
flat angles P-C4'-P energy: -1.074
tors. eta vs tors. theta energy: -9.507
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -138.386046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.386046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.163973 (E_RNA)
where:
Base-Base interactions energy: -86.348
where: short stacking energy: -32.286
Base-Backbone interact. energy: -0.863
local terms energy: -58.952227
where:
bonds (distance) C4'-P energy: -11.632
bonds (distance) P-C4' energy: -15.734
flat angles C4'-P-C4' energy: -13.293
flat angles P-C4'-P energy: -10.871
tors. eta vs tors. theta energy: -7.423
Dist. restrs. and SS energy: 7.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -151.956639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.956639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.200738 (E_RNA)
where:
Base-Base interactions energy: -97.875
where: short stacking energy: -29.206
Base-Backbone interact. energy: -0.230
local terms energy: -56.504950
where:
bonds (distance) C4'-P energy: -10.757
bonds (distance) P-C4' energy: -18.957
flat angles C4'-P-C4' energy: -10.960
flat angles P-C4'-P energy: -9.908
tors. eta vs tors. theta energy: -5.923
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -156.063180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.063180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.693613 (E_RNA)
where:
Base-Base interactions energy: -106.603
where: short stacking energy: -37.570
Base-Backbone interact. energy: -0.716
local terms energy: -49.373713
where:
bonds (distance) C4'-P energy: -11.819
bonds (distance) P-C4' energy: -13.648
flat angles C4'-P-C4' energy: -10.202
flat angles P-C4'-P energy: -6.211
tors. eta vs tors. theta energy: -7.493
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: 1, replica: 7
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -211.130721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.130721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.583222 (E_RNA)
where:
Base-Base interactions energy: -141.917
where: short stacking energy: -59.145
Base-Backbone interact. energy: 1.667
local terms energy: -71.793297
where:
bonds (distance) C4'-P energy: -12.415
bonds (distance) P-C4' energy: -15.674
flat angles C4'-P-C4' energy: -20.175
flat angles P-C4'-P energy: -10.729
tors. eta vs tors. theta energy: -12.801
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -215.789465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.789465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.021568 (E_RNA)
where:
Base-Base interactions energy: -141.030
where: short stacking energy: -53.538
Base-Backbone interact. energy: -0.179
local terms energy: -74.915898
where:
bonds (distance) C4'-P energy: -18.210
bonds (distance) P-C4' energy: -17.305
flat angles C4'-P-C4' energy: -13.914
flat angles P-C4'-P energy: -12.690
tors. eta vs tors. theta energy: -12.798
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -214.509884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.509884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.133409 (E_RNA)
where:
Base-Base interactions energy: -138.309
where: short stacking energy: -57.470
Base-Backbone interact. energy: 0.630
local terms energy: -78.420860
where:
bonds (distance) C4'-P energy: -11.337
bonds (distance) P-C4' energy: -20.240
flat angles C4'-P-C4' energy: -18.320
flat angles P-C4'-P energy: -12.170
tors. eta vs tors. theta energy: -16.353
Dist. restrs. and SS energy: 0.624 (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: 118
Temperature: 1.092857
Total energy: -209.790976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.790976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.979203 (E_RNA)
where:
Base-Base interactions energy: -143.522
where: short stacking energy: -56.588
Base-Backbone interact. energy: -1.108
local terms energy: -65.881238
where:
bonds (distance) C4'-P energy: -14.678
bonds (distance) P-C4' energy: -17.497
flat angles C4'-P-C4' energy: -12.713
flat angles P-C4'-P energy: -8.119
tors. eta vs tors. theta energy: -12.875
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -164.389428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.389428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.637840 (E_RNA)
where:
Base-Base interactions energy: -114.793
where: short stacking energy: -42.912
Base-Backbone interact. energy: -0.689
local terms energy: -52.156410
where:
bonds (distance) C4'-P energy: -14.726
bonds (distance) P-C4' energy: -12.311
flat angles C4'-P-C4' energy: -7.569
flat angles P-C4'-P energy: -7.349
tors. eta vs tors. theta energy: -10.201
Dist. restrs. and SS energy: 3.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -149.013204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.013204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.777621 (E_RNA)
where:
Base-Base interactions energy: -100.230
where: short stacking energy: -26.083
Base-Backbone interact. energy: 0.486
local terms energy: -53.033870
where:
bonds (distance) C4'-P energy: -14.708
bonds (distance) P-C4' energy: -10.274
flat angles C4'-P-C4' energy: -15.137
flat angles P-C4'-P energy: -9.175
tors. eta vs tors. theta energy: -3.739
Dist. restrs. and SS energy: 3.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -156.688914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.688914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.443683 (E_RNA)
where:
Base-Base interactions energy: -108.168
where: short stacking energy: -39.537
Base-Backbone interact. energy: 2.086
local terms energy: -53.126680
where:
bonds (distance) C4'-P energy: -9.049
bonds (distance) P-C4' energy: -14.328
flat angles C4'-P-C4' energy: -10.530
flat angles P-C4'-P energy: -10.115
tors. eta vs tors. theta energy: -9.105
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -129.557768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.557768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.749926 (E_RNA)
where:
Base-Base interactions energy: -88.459
where: short stacking energy: -35.288
Base-Backbone interact. energy: -0.434
local terms energy: -44.857189
where:
bonds (distance) C4'-P energy: -10.298
bonds (distance) P-C4' energy: -11.252
flat angles C4'-P-C4' energy: -17.188
flat angles P-C4'-P energy: -2.072
tors. eta vs tors. theta energy: -4.047
Dist. restrs. and SS energy: 4.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -200.259801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.259801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.017608 (E_RNA)
where:
Base-Base interactions energy: -137.310
where: short stacking energy: -52.355
Base-Backbone interact. energy: -0.944
local terms energy: -64.506896
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -14.563
flat angles C4'-P-C4' energy: -12.314
flat angles P-C4'-P energy: -11.620
tors. eta vs tors. theta energy: -9.820
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -225.727083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.727083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.869230 (E_RNA)
where:
Base-Base interactions energy: -155.195
where: short stacking energy: -70.677
Base-Backbone interact. energy: -0.602
local terms energy: -72.649371
where:
bonds (distance) C4'-P energy: -11.717
bonds (distance) P-C4' energy: -16.878
flat angles C4'-P-C4' energy: -14.102
flat angles P-C4'-P energy: -10.097
tors. eta vs tors. theta energy: -19.855
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -201.774070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.774070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.539711 (E_RNA)
where:
Base-Base interactions energy: -139.194
where: short stacking energy: -53.213
Base-Backbone interact. energy: -0.586
local terms energy: -62.759534
where:
bonds (distance) C4'-P energy: -10.292
bonds (distance) P-C4' energy: -13.336
flat angles C4'-P-C4' energy: -15.422
flat angles P-C4'-P energy: -9.823
tors. eta vs tors. theta energy: -13.887
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -198.441883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.441883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.727461 (E_RNA)
where:
Base-Base interactions energy: -135.930
where: short stacking energy: -52.637
Base-Backbone interact. energy: -0.605
local terms energy: -62.662591
where:
bonds (distance) C4'-P energy: -14.961
bonds (distance) P-C4' energy: -14.235
flat angles C4'-P-C4' energy: -14.004
flat angles P-C4'-P energy: -6.363
tors. eta vs tors. theta energy: -13.100
Dist. restrs. and SS energy: 0.286 (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: 119
Temperature: 1.157143
Total energy: -188.707864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.707864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.200709 (E_RNA)
where:
Base-Base interactions energy: -133.512
where: short stacking energy: -47.106
Base-Backbone interact. energy: -0.895
local terms energy: -55.782968
where:
bonds (distance) C4'-P energy: -14.037
bonds (distance) P-C4' energy: -14.550
flat angles C4'-P-C4' energy: -8.663
flat angles P-C4'-P energy: -5.076
tors. eta vs tors. theta energy: -13.457
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -163.471706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.471706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.218359 (E_RNA)
where:
Base-Base interactions energy: -107.269
where: short stacking energy: -41.181
Base-Backbone interact. energy: -0.564
local terms energy: -56.386048
where:
bonds (distance) C4'-P energy: -17.688
bonds (distance) P-C4' energy: -15.677
flat angles C4'-P-C4' energy: -11.567
flat angles P-C4'-P energy: -5.429
tors. eta vs tors. theta energy: -6.025
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -145.510058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.510058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.314918 (E_RNA)
where:
Base-Base interactions energy: -94.707
where: short stacking energy: -33.637
Base-Backbone interact. energy: -1.334
local terms energy: -52.273871
where:
bonds (distance) C4'-P energy: -14.866
bonds (distance) P-C4' energy: -15.080
flat angles C4'-P-C4' energy: -6.174
flat angles P-C4'-P energy: -7.054
tors. eta vs tors. theta energy: -9.101
Dist. restrs. and SS energy: 2.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -127.242638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.242638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.010522 (E_RNA)
where:
Base-Base interactions energy: -86.926
where: short stacking energy: -26.592
Base-Backbone interact. energy: -0.246
local terms energy: -46.209259
where:
bonds (distance) C4'-P energy: -9.441
bonds (distance) P-C4' energy: -14.920
flat angles C4'-P-C4' energy: -8.451
flat angles P-C4'-P energy: -9.486
tors. eta vs tors. theta energy: -3.911
Dist. restrs. and SS energy: 5.768 (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: 1
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -226.325205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.325205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.069995 (E_RNA)
where:
Base-Base interactions energy: -156.339
where: short stacking energy: -70.369
Base-Backbone interact. energy: -0.527
local terms energy: -71.597125
where:
bonds (distance) C4'-P energy: -14.351
bonds (distance) P-C4' energy: -14.377
flat angles C4'-P-C4' energy: -17.589
flat angles P-C4'-P energy: -7.252
tors. eta vs tors. theta energy: -18.028
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -204.835469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.835469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.957389 (E_RNA)
where:
Base-Base interactions energy: -141.557
where: short stacking energy: -58.085
Base-Backbone interact. energy: -0.758
local terms energy: -62.642593
where:
bonds (distance) C4'-P energy: -17.780
bonds (distance) P-C4' energy: -17.421
flat angles C4'-P-C4' energy: -14.093
flat angles P-C4'-P energy: -5.110
tors. eta vs tors. theta energy: -8.238
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -207.487679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.487679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.588346 (E_RNA)
where:
Base-Base interactions energy: -140.925
where: short stacking energy: -51.193
Base-Backbone interact. energy: -0.692
local terms energy: -67.540216
where:
bonds (distance) C4'-P energy: -13.045
bonds (distance) P-C4' energy: -12.539
flat angles C4'-P-C4' energy: -12.676
flat angles P-C4'-P energy: -15.592
tors. eta vs tors. theta energy: -13.687
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -203.817121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.817121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.310782 (E_RNA)
where:
Base-Base interactions energy: -135.222
where: short stacking energy: -52.335
Base-Backbone interact. energy: -0.374
local terms energy: -68.884096
where:
bonds (distance) C4'-P energy: -11.828
bonds (distance) P-C4' energy: -16.471
flat angles C4'-P-C4' energy: -15.829
flat angles P-C4'-P energy: -13.023
tors. eta vs tors. theta energy: -11.733
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -186.067366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.067366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.105878 (E_RNA)
where:
Base-Base interactions energy: -132.364
where: short stacking energy: -48.836
Base-Backbone interact. energy: -0.241
local terms energy: -53.501460
where:
bonds (distance) C4'-P energy: -12.061
bonds (distance) P-C4' energy: -13.674
flat angles C4'-P-C4' energy: -6.674
flat angles P-C4'-P energy: -7.044
tors. eta vs tors. theta energy: -14.048
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: 120
Temperature: 1.221429
Total energy: -162.019692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.019692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.447982 (E_RNA)
where:
Base-Base interactions energy: -117.536
where: short stacking energy: -36.718
Base-Backbone interact. energy: 0.702
local terms energy: -45.737260
where:
bonds (distance) C4'-P energy: -12.899
bonds (distance) P-C4' energy: -8.300
flat angles C4'-P-C4' energy: -9.949
flat angles P-C4'-P energy: -11.240
tors. eta vs tors. theta energy: -3.349
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -152.514978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.514978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.150678 (E_RNA)
where:
Base-Base interactions energy: -103.795
where: short stacking energy: -43.779
Base-Backbone interact. energy: -0.020
local terms energy: -53.335143
where:
bonds (distance) C4'-P energy: -12.036
bonds (distance) P-C4' energy: -14.046
flat angles C4'-P-C4' energy: -9.349
flat angles P-C4'-P energy: -7.969
tors. eta vs tors. theta energy: -9.935
Dist. restrs. and SS energy: 4.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -131.730538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.730538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.860011 (E_RNA)
where:
Base-Base interactions energy: -91.199
where: short stacking energy: -31.989
Base-Backbone interact. energy: -0.229
local terms energy: -46.431303
where:
bonds (distance) C4'-P energy: -15.975
bonds (distance) P-C4' energy: -6.112
flat angles C4'-P-C4' energy: -9.906
flat angles P-C4'-P energy: -8.081
tors. eta vs tors. theta energy: -6.357
Dist. restrs. and SS energy: 6.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -230.308252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.308252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.706379 (E_RNA)
where:
Base-Base interactions energy: -147.299
where: short stacking energy: -67.929
Base-Backbone interact. energy: -0.744
local terms energy: -82.663652
where:
bonds (distance) C4'-P energy: -17.594
bonds (distance) P-C4' energy: -16.861
flat angles C4'-P-C4' energy: -16.903
flat angles P-C4'-P energy: -11.397
tors. eta vs tors. theta energy: -19.908
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: 2, replica: 7
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -204.828365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.828365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.025694 (E_RNA)
where:
Base-Base interactions energy: -140.833
where: short stacking energy: -54.380
Base-Backbone interact. energy: -0.503
local terms energy: -67.271111
where:
bonds (distance) C4'-P energy: -13.301
bonds (distance) P-C4' energy: -15.779
flat angles C4'-P-C4' energy: -17.920
flat angles P-C4'-P energy: -9.902
tors. eta vs tors. theta energy: -10.370
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.582 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -219.341326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.341326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.477739 (E_RNA)
where:
Base-Base interactions energy: -143.816
where: short stacking energy: -58.721
Base-Backbone interact. energy: -0.825
local terms energy: -76.392046
where:
bonds (distance) C4'-P energy: -13.892
bonds (distance) P-C4' energy: -17.072
flat angles C4'-P-C4' energy: -16.377
flat angles P-C4'-P energy: -12.147
tors. eta vs tors. theta energy: -16.903
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -195.156700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.156700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.475107 (E_RNA)
where:
Base-Base interactions energy: -129.490
where: short stacking energy: -43.741
Base-Backbone interact. energy: -1.021
local terms energy: -65.527823
where:
bonds (distance) C4'-P energy: -15.029
bonds (distance) P-C4' energy: -19.897
flat angles C4'-P-C4' energy: -9.939
flat angles P-C4'-P energy: -8.719
tors. eta vs tors. theta energy: -11.943
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -207.831633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.831633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.324965 (E_RNA)
where:
Base-Base interactions energy: -137.577
where: short stacking energy: -57.548
Base-Backbone interact. energy: -0.741
local terms energy: -70.006970
where:
bonds (distance) C4'-P energy: -15.916
bonds (distance) P-C4' energy: -14.016
flat angles C4'-P-C4' energy: -12.874
flat angles P-C4'-P energy: -11.274
tors. eta vs tors. theta energy: -15.928
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -159.263761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.263761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.055437 (E_RNA)
where:
Base-Base interactions energy: -104.547
where: short stacking energy: -31.781
Base-Backbone interact. energy: 0.413
local terms energy: -56.921075
where:
bonds (distance) C4'-P energy: -18.131
bonds (distance) P-C4' energy: -8.911
flat angles C4'-P-C4' energy: -13.921
flat angles P-C4'-P energy: -6.916
tors. eta vs tors. theta energy: -9.042
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -162.536706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.536706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.629968 (E_RNA)
where:
Base-Base interactions energy: -111.137
where: short stacking energy: -38.600
Base-Backbone interact. energy: 1.609
local terms energy: -54.102034
where:
bonds (distance) C4'-P energy: -12.285
bonds (distance) P-C4' energy: -10.353
flat angles C4'-P-C4' energy: -10.678
flat angles P-C4'-P energy: -12.545
tors. eta vs tors. theta energy: -8.241
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: 8, replica: 6
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -97.946987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.946987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.657686 (E_RNA)
where:
Base-Base interactions energy: -48.494
where: short stacking energy: -19.205
Base-Backbone interact. energy: 0.049
local terms energy: -60.212390
where:
bonds (distance) C4'-P energy: -10.339
bonds (distance) P-C4' energy: -19.464
flat angles C4'-P-C4' energy: -14.013
flat angles P-C4'-P energy: -10.999
tors. eta vs tors. theta energy: -5.397
Dist. restrs. and SS energy: 10.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -225.447215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.447215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.865690 (E_RNA)
where:
Base-Base interactions energy: -144.248
where: short stacking energy: -60.518
Base-Backbone interact. energy: -0.551
local terms energy: -81.066526
where:
bonds (distance) C4'-P energy: -15.080
bonds (distance) P-C4' energy: -20.827
flat angles C4'-P-C4' energy: -16.156
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -18.946
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -200.859580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.859580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.789293 (E_RNA)
where:
Base-Base interactions energy: -140.118
where: short stacking energy: -54.434
Base-Backbone interact. energy: -0.713
local terms energy: -62.925746
where:
bonds (distance) C4'-P energy: -17.700
bonds (distance) P-C4' energy: -13.933
flat angles C4'-P-C4' energy: -13.849
flat angles P-C4'-P energy: -7.867
tors. eta vs tors. theta energy: -9.576
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -197.106667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.106667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.693884 (E_RNA)
where:
Base-Base interactions energy: -144.756
where: short stacking energy: -58.885
Base-Backbone interact. energy: 0.081
local terms energy: -53.351785
where:
bonds (distance) C4'-P energy: -14.803
bonds (distance) P-C4' energy: -13.186
flat angles C4'-P-C4' energy: -5.150
flat angles P-C4'-P energy: -3.566
tors. eta vs tors. theta energy: -16.647
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -201.763472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.763472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.390229 (E_RNA)
where:
Base-Base interactions energy: -139.356
where: short stacking energy: -55.695
Base-Backbone interact. energy: -0.934
local terms energy: -62.100070
where:
bonds (distance) C4'-P energy: -14.505
bonds (distance) P-C4' energy: -8.310
flat angles C4'-P-C4' energy: -18.402
flat angles P-C4'-P energy: -10.365
tors. eta vs tors. theta energy: -10.517
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: 5, replica: 2
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -167.715322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.715322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.281660 (E_RNA)
where:
Base-Base interactions energy: -103.940
where: short stacking energy: -41.365
Base-Backbone interact. energy: -0.552
local terms energy: -67.789255
where:
bonds (distance) C4'-P energy: -15.881
bonds (distance) P-C4' energy: -16.364
flat angles C4'-P-C4' energy: -16.232
flat angles P-C4'-P energy: -8.249
tors. eta vs tors. theta energy: -11.063
Dist. restrs. and SS energy: 4.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -194.747815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.747815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.891902 (E_RNA)
where:
Base-Base interactions energy: -137.768
where: short stacking energy: -51.369
Base-Backbone interact. energy: -0.646
local terms energy: -56.478803
where:
bonds (distance) C4'-P energy: -13.102
bonds (distance) P-C4' energy: -4.379
flat angles C4'-P-C4' energy: -13.310
flat angles P-C4'-P energy: -12.663
tors. eta vs tors. theta energy: -13.025
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: 7, replica: 8
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -174.053213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.053213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.892462 (E_RNA)
where:
Base-Base interactions energy: -117.140
where: short stacking energy: -42.326
Base-Backbone interact. energy: -0.469
local terms energy: -58.292673
where:
bonds (distance) C4'-P energy: -9.785
bonds (distance) P-C4' energy: -17.798
flat angles C4'-P-C4' energy: -11.858
flat angles P-C4'-P energy: -8.046
tors. eta vs tors. theta energy: -10.806
Dist. restrs. and SS energy: 0.839 (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: 6
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -92.400912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.400912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.427704 (E_RNA)
where:
Base-Base interactions energy: -73.377
where: short stacking energy: -25.301
Base-Backbone interact. energy: -0.853
local terms energy: -31.198291
where:
bonds (distance) C4'-P energy: -13.568
bonds (distance) P-C4' energy: -8.232
flat angles C4'-P-C4' energy: -7.326
flat angles P-C4'-P energy: -3.428
tors. eta vs tors. theta energy: 1.357
Dist. restrs. and SS energy: 13.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -234.865362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.865362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.023352 (E_RNA)
where:
Base-Base interactions energy: -157.442
where: short stacking energy: -65.963
Base-Backbone interact. energy: -0.650
local terms energy: -77.137240
where:
bonds (distance) C4'-P energy: -17.344
bonds (distance) P-C4' energy: -14.648
flat angles C4'-P-C4' energy: -17.977
flat angles P-C4'-P energy: -11.997
tors. eta vs tors. theta energy: -15.171
Dist. restrs. and SS energy: 0.158 (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: 3
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -215.425404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.425404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.888713 (E_RNA)
where:
Base-Base interactions energy: -147.989
where: short stacking energy: -61.952
Base-Backbone interact. energy: -0.239
local terms energy: -67.660741
where:
bonds (distance) C4'-P energy: -13.858
bonds (distance) P-C4' energy: -16.970
flat angles C4'-P-C4' energy: -12.924
flat angles P-C4'-P energy: -7.574
tors. eta vs tors. theta energy: -16.336
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: 3, replica: 7
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -199.994706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.994706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.757846 (E_RNA)
where:
Base-Base interactions energy: -134.171
where: short stacking energy: -48.150
Base-Backbone interact. energy: -0.272
local terms energy: -69.483554
where:
bonds (distance) C4'-P energy: -16.795
bonds (distance) P-C4' energy: -16.066
flat angles C4'-P-C4' energy: -12.234
flat angles P-C4'-P energy: -11.421
tors. eta vs tors. theta energy: -12.968
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.169 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -161.662724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.662724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.444354 (E_RNA)
where:
Base-Base interactions energy: -106.388
where: short stacking energy: -34.398
Base-Backbone interact. energy: -0.197
local terms energy: -57.859972
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -17.123
flat angles C4'-P-C4' energy: -11.293
flat angles P-C4'-P energy: -7.736
tors. eta vs tors. theta energy: -5.432
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -194.497210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.497210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.820318 (E_RNA)
where:
Base-Base interactions energy: -129.066
where: short stacking energy: -42.370
Base-Backbone interact. energy: -0.840
local terms energy: -64.914713
where:
bonds (distance) C4'-P energy: -18.239
bonds (distance) P-C4' energy: -16.233
flat angles C4'-P-C4' energy: -10.461
flat angles P-C4'-P energy: -9.701
tors. eta vs tors. theta energy: -10.281
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -166.522483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.522483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.797448 (E_RNA)
where:
Base-Base interactions energy: -107.218
where: short stacking energy: -36.281
Base-Backbone interact. energy: 0.049
local terms energy: -59.907579
where:
bonds (distance) C4'-P energy: -15.291
bonds (distance) P-C4' energy: -16.048
flat angles C4'-P-C4' energy: -13.153
flat angles P-C4'-P energy: -9.639
tors. eta vs tors. theta energy: -5.777
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -186.394666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.394666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.461656 (E_RNA)
where:
Base-Base interactions energy: -121.666
where: short stacking energy: -46.140
Base-Backbone interact. energy: -0.840
local terms energy: -66.667144
where:
bonds (distance) C4'-P energy: -17.908
bonds (distance) P-C4' energy: -16.177
flat angles C4'-P-C4' energy: -9.252
flat angles P-C4'-P energy: -10.958
tors. eta vs tors. theta energy: -12.372
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -155.405054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.405054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.458761 (E_RNA)
where:
Base-Base interactions energy: -97.980
where: short stacking energy: -19.882
Base-Backbone interact. energy: -0.459
local terms energy: -60.019167
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -15.208
flat angles C4'-P-C4' energy: -16.363
flat angles P-C4'-P energy: -5.201
tors. eta vs tors. theta energy: -5.174
Dist. restrs. and SS energy: 3.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -221.934872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.934872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.816364 (E_RNA)
where:
Base-Base interactions energy: -138.408
where: short stacking energy: -55.107
Base-Backbone interact. energy: -0.615
local terms energy: -83.792682
where:
bonds (distance) C4'-P energy: -19.410
bonds (distance) P-C4' energy: -20.930
flat angles C4'-P-C4' energy: -17.927
flat angles P-C4'-P energy: -12.161
tors. eta vs tors. theta energy: -13.364
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: 2, replica: 3
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -216.924834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.924834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.095226 (E_RNA)
where:
Base-Base interactions energy: -140.548
where: short stacking energy: -59.375
Base-Backbone interact. energy: -0.419
local terms energy: -76.128422
where:
bonds (distance) C4'-P energy: -15.631
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -15.960
flat angles P-C4'-P energy: -11.468
tors. eta vs tors. theta energy: -15.699
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -212.939915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.939915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.036201 (E_RNA)
where:
Base-Base interactions energy: -144.296
where: short stacking energy: -54.374
Base-Backbone interact. energy: -0.802
local terms energy: -68.554938
where:
bonds (distance) C4'-P energy: -7.085
bonds (distance) P-C4' energy: -19.489
flat angles C4'-P-C4' energy: -16.174
flat angles P-C4'-P energy: -14.006
tors. eta vs tors. theta energy: -11.801
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -178.163315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.163315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.895440 (E_RNA)
where:
Base-Base interactions energy: -108.024
where: short stacking energy: -44.597
Base-Backbone interact. energy: -0.304
local terms energy: -72.608770
where:
bonds (distance) C4'-P energy: -17.381
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -11.440
flat angles P-C4'-P energy: -11.347
tors. eta vs tors. theta energy: -12.300
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -179.943478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.943478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.074743 (E_RNA)
where:
Base-Base interactions energy: -128.215
where: short stacking energy: -54.341
Base-Backbone interact. energy: -0.816
local terms energy: -52.112272
where:
bonds (distance) C4'-P energy: -11.006
bonds (distance) P-C4' energy: -13.095
flat angles C4'-P-C4' energy: -6.271
flat angles P-C4'-P energy: -6.623
tors. eta vs tors. theta energy: -15.118
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -170.683673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.683673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.099249 (E_RNA)
where:
Base-Base interactions energy: -108.275
where: short stacking energy: -42.256
Base-Backbone interact. energy: -1.001
local terms energy: -63.823362
where:
bonds (distance) C4'-P energy: -19.753
bonds (distance) P-C4' energy: -15.372
flat angles C4'-P-C4' energy: -13.958
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: -4.461
Dist. restrs. and SS energy: 2.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -190.134154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.134154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.594997 (E_RNA)
where:
Base-Base interactions energy: -130.714
where: short stacking energy: -47.444
Base-Backbone interact. energy: -1.154
local terms energy: -60.062155
where:
bonds (distance) C4'-P energy: -15.015
bonds (distance) P-C4' energy: -13.050
flat angles C4'-P-C4' energy: -10.382
flat angles P-C4'-P energy: -5.888
tors. eta vs tors. theta energy: -15.727
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -153.630197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.630197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.915416 (E_RNA)
where:
Base-Base interactions energy: -100.281
where: short stacking energy: -31.612
Base-Backbone interact. energy: -0.507
local terms energy: -56.127624
where:
bonds (distance) C4'-P energy: -11.484
bonds (distance) P-C4' energy: -19.585
flat angles C4'-P-C4' energy: -15.628
flat angles P-C4'-P energy: -4.861
tors. eta vs tors. theta energy: -4.571
Dist. restrs. and SS energy: 3.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -231.081878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.081878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.235937 (E_RNA)
where:
Base-Base interactions energy: -153.322
where: short stacking energy: -64.602
Base-Backbone interact. energy: -0.561
local terms energy: -78.282329
where:
bonds (distance) C4'-P energy: -13.349
bonds (distance) P-C4' energy: -16.372
flat angles C4'-P-C4' energy: -20.106
flat angles P-C4'-P energy: -14.596
tors. eta vs tors. theta energy: -13.859
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -218.026038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.026038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.366841 (E_RNA)
where:
Base-Base interactions energy: -145.204
where: short stacking energy: -58.163
Base-Backbone interact. energy: -0.863
local terms energy: -74.481057
where:
bonds (distance) C4'-P energy: -16.907
bonds (distance) P-C4' energy: -19.952
flat angles C4'-P-C4' energy: -16.064
flat angles P-C4'-P energy: -9.378
tors. eta vs tors. theta energy: -12.181
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -216.354039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.354039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.463291 (E_RNA)
where:
Base-Base interactions energy: -141.759
where: short stacking energy: -52.603
Base-Backbone interact. energy: -0.349
local terms energy: -74.354853
where:
bonds (distance) C4'-P energy: -17.612
bonds (distance) P-C4' energy: -14.639
flat angles C4'-P-C4' energy: -14.905
flat angles P-C4'-P energy: -10.507
tors. eta vs tors. theta energy: -16.691
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: 4
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -203.128703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.128703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.171581 (E_RNA)
where:
Base-Base interactions energy: -137.037
where: short stacking energy: -57.317
Base-Backbone interact. energy: -0.902
local terms energy: -65.757626
where:
bonds (distance) C4'-P energy: -17.078
bonds (distance) P-C4' energy: -13.751
flat angles C4'-P-C4' energy: -16.124
flat angles P-C4'-P energy: -7.190
tors. eta vs tors. theta energy: -11.615
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -187.208304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.208304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.373814 (E_RNA)
where:
Base-Base interactions energy: -121.535
where: short stacking energy: -38.972
Base-Backbone interact. energy: -0.426
local terms energy: -66.412464
where:
bonds (distance) C4'-P energy: -9.840
bonds (distance) P-C4' energy: -16.801
flat angles C4'-P-C4' energy: -12.741
flat angles P-C4'-P energy: -14.440
tors. eta vs tors. theta energy: -12.589
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -212.236575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.236575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.555443 (E_RNA)
where:
Base-Base interactions energy: -142.259
where: short stacking energy: -57.679
Base-Backbone interact. energy: 0.209
local terms energy: -70.505728
where:
bonds (distance) C4'-P energy: -16.563
bonds (distance) P-C4' energy: -16.819
flat angles C4'-P-C4' energy: -9.751
flat angles P-C4'-P energy: -13.030
tors. eta vs tors. theta energy: -14.343
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: 7, replica: 8
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -158.015580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.015580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.313416 (E_RNA)
where:
Base-Base interactions energy: -107.890
where: short stacking energy: -35.602
Base-Backbone interact. energy: 0.022
local terms energy: -50.542645
where:
bonds (distance) C4'-P energy: -14.505
bonds (distance) P-C4' energy: -16.750
flat angles C4'-P-C4' energy: -10.329
flat angles P-C4'-P energy: -7.280
tors. eta vs tors. theta energy: -1.678
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -130.753413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.753413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.722429 (E_RNA)
where:
Base-Base interactions energy: -87.501
where: short stacking energy: -26.028
Base-Backbone interact. energy: -0.427
local terms energy: -48.794000
where:
bonds (distance) C4'-P energy: -10.480
bonds (distance) P-C4' energy: -8.225
flat angles C4'-P-C4' energy: -14.928
flat angles P-C4'-P energy: -8.521
tors. eta vs tors. theta energy: -6.640
Dist. restrs. and SS energy: 5.969 (S_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: 126
Temperature: 0.900000
Total energy: -212.529266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.529266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.728633 (E_RNA)
where:
Base-Base interactions energy: -147.956
where: short stacking energy: -57.317
Base-Backbone interact. energy: -0.840
local terms energy: -65.694966
where:
bonds (distance) C4'-P energy: -15.850
bonds (distance) P-C4' energy: -15.224
flat angles C4'-P-C4' energy: -8.427
flat angles P-C4'-P energy: -12.235
tors. eta vs tors. theta energy: -13.958
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -228.346049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.346049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.641723 (E_RNA)
where:
Base-Base interactions energy: -145.673
where: short stacking energy: -61.088
Base-Backbone interact. energy: -0.436
local terms energy: -84.156923
where:
bonds (distance) C4'-P energy: -12.497
bonds (distance) P-C4' energy: -22.277
flat angles C4'-P-C4' energy: -17.102
flat angles P-C4'-P energy: -16.509
tors. eta vs tors. theta energy: -15.773
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -199.945874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.945874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.230089 (E_RNA)
where:
Base-Base interactions energy: -128.758
where: short stacking energy: -45.375
Base-Backbone interact. energy: -0.423
local terms energy: -71.175128
where:
bonds (distance) C4'-P energy: -15.610
bonds (distance) P-C4' energy: -20.302
flat angles C4'-P-C4' energy: -17.898
flat angles P-C4'-P energy: -6.724
tors. eta vs tors. theta energy: -10.642
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -206.681478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.681478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.471817 (E_RNA)
where:
Base-Base interactions energy: -137.320
where: short stacking energy: -55.595
Base-Backbone interact. energy: -1.004
local terms energy: -69.147628
where:
bonds (distance) C4'-P energy: -13.134
bonds (distance) P-C4' energy: -15.584
flat angles C4'-P-C4' energy: -18.132
flat angles P-C4'-P energy: -11.840
tors. eta vs tors. theta energy: -10.457
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -181.232267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.232267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.485098 (E_RNA)
where:
Base-Base interactions energy: -118.366
where: short stacking energy: -45.258
Base-Backbone interact. energy: -0.099
local terms energy: -65.019977
where:
bonds (distance) C4'-P energy: -13.250
bonds (distance) P-C4' energy: -12.530
flat angles C4'-P-C4' energy: -14.598
flat angles P-C4'-P energy: -13.562
tors. eta vs tors. theta energy: -11.081
Dist. restrs. and SS energy: 2.253 (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: 126
Temperature: 1.221429
Total energy: -164.084880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.084880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.057842 (E_RNA)
where:
Base-Base interactions energy: -105.109
where: short stacking energy: -33.520
Base-Backbone interact. energy: -0.669
local terms energy: -64.278417
where:
bonds (distance) C4'-P energy: -11.612
bonds (distance) P-C4' energy: -15.700
flat angles C4'-P-C4' energy: -16.119
flat angles P-C4'-P energy: -11.480
tors. eta vs tors. theta energy: -9.367
Dist. restrs. and SS energy: 3.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -179.772061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.772061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.166966 (E_RNA)
where:
Base-Base interactions energy: -130.777
where: short stacking energy: -53.078
Base-Backbone interact. energy: 0.199
local terms energy: -51.008398
where:
bonds (distance) C4'-P energy: -9.172
bonds (distance) P-C4' energy: -11.532
flat angles C4'-P-C4' energy: -11.643
flat angles P-C4'-P energy: -7.593
tors. eta vs tors. theta energy: -11.068
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -87.949994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.949994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.051899 (E_RNA)
where:
Base-Base interactions energy: -48.061
where: short stacking energy: -18.809
Base-Backbone interact. energy: -1.583
local terms energy: -48.408132
where:
bonds (distance) C4'-P energy: -16.322
bonds (distance) P-C4' energy: -13.810
flat angles C4'-P-C4' energy: -12.593
flat angles P-C4'-P energy: -10.149
tors. eta vs tors. theta energy: 4.466
Dist. restrs. and SS energy: 10.102 (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: 7
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -226.635191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.635191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.815186 (E_RNA)
where:
Base-Base interactions energy: -153.217
where: short stacking energy: -65.112
Base-Backbone interact. energy: -0.729
local terms energy: -72.869365
where:
bonds (distance) C4'-P energy: -11.453
bonds (distance) P-C4' energy: -19.084
flat angles C4'-P-C4' energy: -15.614
flat angles P-C4'-P energy: -11.834
tors. eta vs tors. theta energy: -14.884
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -216.801777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.801777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.837837 (E_RNA)
where:
Base-Base interactions energy: -142.524
where: short stacking energy: -52.903
Base-Backbone interact. energy: -1.225
local terms energy: -74.000061
where:
bonds (distance) C4'-P energy: -17.175
bonds (distance) P-C4' energy: -16.908
flat angles C4'-P-C4' energy: -15.747
flat angles P-C4'-P energy: -10.003
tors. eta vs tors. theta energy: -14.167
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -226.221453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.221453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.392576 (E_RNA)
where:
Base-Base interactions energy: -144.912
where: short stacking energy: -64.883
Base-Backbone interact. energy: -0.567
local terms energy: -80.914494
where:
bonds (distance) C4'-P energy: -18.057
bonds (distance) P-C4' energy: -18.573
flat angles C4'-P-C4' energy: -14.035
flat angles P-C4'-P energy: -14.194
tors. eta vs tors. theta energy: -16.056
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -207.325196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.325196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.460649 (E_RNA)
where:
Base-Base interactions energy: -134.046
where: short stacking energy: -46.770
Base-Backbone interact. energy: -0.548
local terms energy: -75.927868
where:
bonds (distance) C4'-P energy: -13.854
bonds (distance) P-C4' energy: -20.241
flat angles C4'-P-C4' energy: -14.112
flat angles P-C4'-P energy: -14.289
tors. eta vs tors. theta energy: -13.432
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -159.489991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.489991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.831610 (E_RNA)
where:
Base-Base interactions energy: -103.059
where: short stacking energy: -52.798
Base-Backbone interact. energy: -0.268
local terms energy: -60.505565
where:
bonds (distance) C4'-P energy: -10.551
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -13.340
flat angles P-C4'-P energy: -5.378
tors. eta vs tors. theta energy: -11.967
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -170.332054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.332054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.595887 (E_RNA)
where:
Base-Base interactions energy: -108.842
where: short stacking energy: -33.965
Base-Backbone interact. energy: -0.694
local terms energy: -61.060017
where:
bonds (distance) C4'-P energy: -12.899
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -16.945
flat angles P-C4'-P energy: -7.722
tors. eta vs tors. theta energy: -7.865
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -182.807523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.807523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.113212 (E_RNA)
where:
Base-Base interactions energy: -118.116
where: short stacking energy: -54.066
Base-Backbone interact. energy: 0.497
local terms energy: -70.493933
where:
bonds (distance) C4'-P energy: -9.927
bonds (distance) P-C4' energy: -19.718
flat angles C4'-P-C4' energy: -14.555
flat angles P-C4'-P energy: -11.280
tors. eta vs tors. theta energy: -15.014
Dist. restrs. and SS energy: 5.306 (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: 6
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -104.769978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.769978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.982672 (E_RNA)
where:
Base-Base interactions energy: -64.637
where: short stacking energy: -24.921
Base-Backbone interact. energy: 0.253
local terms energy: -48.598361
where:
bonds (distance) C4'-P energy: -14.521
bonds (distance) P-C4' energy: -11.683
flat angles C4'-P-C4' energy: -9.049
flat angles P-C4'-P energy: -10.469
tors. eta vs tors. theta energy: -2.876
Dist. restrs. and SS energy: 8.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -216.502769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.502769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.832947 (E_RNA)
where:
Base-Base interactions energy: -139.944
where: short stacking energy: -57.231
Base-Backbone interact. energy: -0.977
local terms energy: -75.911512
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -17.755
flat angles C4'-P-C4' energy: -19.120
flat angles P-C4'-P energy: -10.655
tors. eta vs tors. theta energy: -12.804
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -220.708785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.708785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.986052 (E_RNA)
where:
Base-Base interactions energy: -144.720
where: short stacking energy: -58.479
Base-Backbone interact. energy: -1.123
local terms energy: -75.142589
where:
bonds (distance) C4'-P energy: -14.483
bonds (distance) P-C4' energy: -19.122
flat angles C4'-P-C4' energy: -15.718
flat angles P-C4'-P energy: -10.146
tors. eta vs tors. theta energy: -15.673
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: 3, replica: 1
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -221.808725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.808725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.894568 (E_RNA)
where:
Base-Base interactions energy: -149.409
where: short stacking energy: -58.143
Base-Backbone interact. energy: -0.459
local terms energy: -73.191045
where:
bonds (distance) C4'-P energy: -15.751
bonds (distance) P-C4' energy: -10.032
flat angles C4'-P-C4' energy: -13.611
flat angles P-C4'-P energy: -15.187
tors. eta vs tors. theta energy: -18.611
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -211.584765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.584765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.015577 (E_RNA)
where:
Base-Base interactions energy: -139.446
where: short stacking energy: -54.375
Base-Backbone interact. energy: -0.665
local terms energy: -71.905118
where:
bonds (distance) C4'-P energy: -16.191
bonds (distance) P-C4' energy: -19.619
flat angles C4'-P-C4' energy: -11.124
flat angles P-C4'-P energy: -12.253
tors. eta vs tors. theta energy: -12.718
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: 5
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -168.030688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.030688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.749365 (E_RNA)
where:
Base-Base interactions energy: -111.144
where: short stacking energy: -50.269
Base-Backbone interact. energy: -0.452
local terms energy: -61.398062
where:
bonds (distance) C4'-P energy: -10.060
bonds (distance) P-C4' energy: -11.014
flat angles C4'-P-C4' energy: -17.626
flat angles P-C4'-P energy: -13.501
tors. eta vs tors. theta energy: -9.197
Dist. restrs. and SS energy: 4.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -166.944454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.944454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.840638 (E_RNA)
where:
Base-Base interactions energy: -106.734
where: short stacking energy: -39.242
Base-Backbone interact. energy: -0.376
local terms energy: -66.997370
where:
bonds (distance) C4'-P energy: -16.232
bonds (distance) P-C4' energy: -14.251
flat angles C4'-P-C4' energy: -17.264
flat angles P-C4'-P energy: -9.470
tors. eta vs tors. theta energy: -9.779
Dist. restrs. and SS energy: 2.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.266 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -104.510709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.510709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.878681 (E_RNA)
where:
Base-Base interactions energy: -62.368
where: short stacking energy: -30.082
Base-Backbone interact. energy: -0.074
local terms energy: -53.748327
where:
bonds (distance) C4'-P energy: -15.535
bonds (distance) P-C4' energy: -18.100
flat angles C4'-P-C4' energy: -13.238
flat angles P-C4'-P energy: -6.256
tors. eta vs tors. theta energy: -0.620
Dist. restrs. and SS energy: 11.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -181.076361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.076361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.073984 (E_RNA)
where:
Base-Base interactions energy: -120.165
where: short stacking energy: -45.278
Base-Backbone interact. energy: -0.134
local terms energy: -64.775242
where:
bonds (distance) C4'-P energy: -10.705
bonds (distance) P-C4' energy: -16.372
flat angles C4'-P-C4' energy: -14.801
flat angles P-C4'-P energy: -13.455
tors. eta vs tors. theta energy: -9.441
Dist. restrs. and SS energy: 3.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -217.915667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.915667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.992911 (E_RNA)
where:
Base-Base interactions energy: -148.290
where: short stacking energy: -60.096
Base-Backbone interact. energy: -0.302
local terms energy: -69.400922
where:
bonds (distance) C4'-P energy: -8.571
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -16.138
flat angles P-C4'-P energy: -10.439
tors. eta vs tors. theta energy: -14.437
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: 1
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -220.746047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.746047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.065050 (E_RNA)
where:
Base-Base interactions energy: -149.170
where: short stacking energy: -64.103
Base-Backbone interact. energy: -0.526
local terms energy: -71.394579
where:
bonds (distance) C4'-P energy: -13.711
bonds (distance) P-C4' energy: -12.303
flat angles C4'-P-C4' energy: -11.530
flat angles P-C4'-P energy: -15.429
tors. eta vs tors. theta energy: -18.423
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -217.753248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.753248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.923565 (E_RNA)
where:
Base-Base interactions energy: -145.736
where: short stacking energy: -55.246
Base-Backbone interact. energy: -1.197
local terms energy: -70.990548
where:
bonds (distance) C4'-P energy: -12.678
bonds (distance) P-C4' energy: -17.388
flat angles C4'-P-C4' energy: -12.244
flat angles P-C4'-P energy: -12.144
tors. eta vs tors. theta energy: -16.536
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -193.947341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.947341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.169388 (E_RNA)
where:
Base-Base interactions energy: -121.697
where: short stacking energy: -41.894
Base-Backbone interact. energy: -0.538
local terms energy: -73.072704
where:
bonds (distance) C4'-P energy: -14.260
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -18.507
flat angles P-C4'-P energy: -8.922
tors. eta vs tors. theta energy: -12.960
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -181.585150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.585150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.216787 (E_RNA)
where:
Base-Base interactions energy: -122.334
where: short stacking energy: -50.197
Base-Backbone interact. energy: -0.642
local terms energy: -63.295919
where:
bonds (distance) C4'-P energy: -10.621
bonds (distance) P-C4' energy: -13.118
flat angles C4'-P-C4' energy: -14.431
flat angles P-C4'-P energy: -12.232
tors. eta vs tors. theta energy: -12.893
Dist. restrs. and SS energy: 2.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -168.810714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.810714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.710669 (E_RNA)
where:
Base-Base interactions energy: -113.126
where: short stacking energy: -34.538
Base-Backbone interact. energy: -0.412
local terms energy: -56.732624
where:
bonds (distance) C4'-P energy: -13.043
bonds (distance) P-C4' energy: -15.117
flat angles C4'-P-C4' energy: -11.102
flat angles P-C4'-P energy: -8.398
tors. eta vs tors. theta energy: -9.073
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -106.065287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.065287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.540245 (E_RNA)
where:
Base-Base interactions energy: -65.909
where: short stacking energy: -25.622
Base-Backbone interact. energy: -0.679
local terms energy: -51.183721
where:
bonds (distance) C4'-P energy: -13.498
bonds (distance) P-C4' energy: -12.186
flat angles C4'-P-C4' energy: -16.469
flat angles P-C4'-P energy: -10.362
tors. eta vs tors. theta energy: 1.331
Dist. restrs. and SS energy: 11.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -167.569663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.569663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.283370 (E_RNA)
where:
Base-Base interactions energy: -108.224
where: short stacking energy: -38.205
Base-Backbone interact. energy: -0.067
local terms energy: -62.852787
where:
bonds (distance) C4'-P energy: -6.966
bonds (distance) P-C4' energy: -18.711
flat angles C4'-P-C4' energy: -14.154
flat angles P-C4'-P energy: -7.657
tors. eta vs tors. theta energy: -15.365
Dist. restrs. and SS energy: 2.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -234.541067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.541067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.121148 (E_RNA)
where:
Base-Base interactions energy: -145.454
where: short stacking energy: -61.984
Base-Backbone interact. energy: -0.441
local terms energy: -89.226272
where:
bonds (distance) C4'-P energy: -15.807
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -16.861
flat angles P-C4'-P energy: -16.065
tors. eta vs tors. theta energy: -19.662
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: 2, replica: 7
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -213.788301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.788301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.169906 (E_RNA)
where:
Base-Base interactions energy: -140.478
where: short stacking energy: -58.623
Base-Backbone interact. energy: -0.734
local terms energy: -72.957776
where:
bonds (distance) C4'-P energy: -19.370
bonds (distance) P-C4' energy: -19.623
flat angles C4'-P-C4' energy: -13.433
flat angles P-C4'-P energy: -9.462
tors. eta vs tors. theta energy: -11.070
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: 3, replica: 3
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -223.139322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.139322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.863699 (E_RNA)
where:
Base-Base interactions energy: -142.713
where: short stacking energy: -55.457
Base-Backbone interact. energy: -1.089
local terms energy: -80.062122
where:
bonds (distance) C4'-P energy: -21.273
bonds (distance) P-C4' energy: -16.608
flat angles C4'-P-C4' energy: -15.202
flat angles P-C4'-P energy: -11.175
tors. eta vs tors. theta energy: -15.805
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -195.536722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.536722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.938823 (E_RNA)
where:
Base-Base interactions energy: -131.036
where: short stacking energy: -46.689
Base-Backbone interact. energy: -0.011
local terms energy: -67.083923
where:
bonds (distance) C4'-P energy: -14.194
bonds (distance) P-C4' energy: -16.997
flat angles C4'-P-C4' energy: -14.822
flat angles P-C4'-P energy: -7.231
tors. eta vs tors. theta energy: -13.840
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -173.541986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.541986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.571539 (E_RNA)
where:
Base-Base interactions energy: -113.668
where: short stacking energy: -38.277
Base-Backbone interact. energy: -0.930
local terms energy: -60.973670
where:
bonds (distance) C4'-P energy: -17.762
bonds (distance) P-C4' energy: -14.691
flat angles C4'-P-C4' energy: -14.477
flat angles P-C4'-P energy: -6.214
tors. eta vs tors. theta energy: -7.829
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: 5
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -193.426789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.426789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.750647 (E_RNA)
where:
Base-Base interactions energy: -136.956
where: short stacking energy: -60.214
Base-Backbone interact. energy: -1.348
local terms energy: -56.446684
where:
bonds (distance) C4'-P energy: -10.422
bonds (distance) P-C4' energy: -17.618
flat angles C4'-P-C4' energy: -9.653
flat angles P-C4'-P energy: -2.584
tors. eta vs tors. theta energy: -16.170
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -142.344847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.344847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.527837 (E_RNA)
where:
Base-Base interactions energy: -87.795
where: short stacking energy: -39.590
Base-Backbone interact. energy: -0.683
local terms energy: -60.318311
where:
bonds (distance) C4'-P energy: -18.781
bonds (distance) P-C4' energy: -10.508
flat angles C4'-P-C4' energy: -10.437
flat angles P-C4'-P energy: -10.757
tors. eta vs tors. theta energy: -9.835
Dist. restrs. and SS energy: 5.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -97.014302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.014302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.772364 (E_RNA)
where:
Base-Base interactions energy: -63.639
where: short stacking energy: -15.996
Base-Backbone interact. energy: -0.868
local terms energy: -38.265221
where:
bonds (distance) C4'-P energy: -13.696
bonds (distance) P-C4' energy: -16.301
flat angles C4'-P-C4' energy: -5.622
flat angles P-C4'-P energy: -5.748
tors. eta vs tors. theta energy: 3.103
Dist. restrs. and SS energy: 5.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -228.621997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.621997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.805328 (E_RNA)
where:
Base-Base interactions energy: -145.924
where: short stacking energy: -67.543
Base-Backbone interact. energy: -0.963
local terms energy: -81.918694
where:
bonds (distance) C4'-P energy: -16.819
bonds (distance) P-C4' energy: -15.463
flat angles C4'-P-C4' energy: -16.998
flat angles P-C4'-P energy: -16.050
tors. eta vs tors. theta energy: -16.590
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -217.773746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.773746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.864238 (E_RNA)
where:
Base-Base interactions energy: -139.164
where: short stacking energy: -55.415
Base-Backbone interact. energy: -1.248
local terms energy: -77.672981
where:
bonds (distance) C4'-P energy: -16.400
bonds (distance) P-C4' energy: -16.024
flat angles C4'-P-C4' energy: -20.722
flat angles P-C4'-P energy: -11.029
tors. eta vs tors. theta energy: -13.498
Dist. restrs. and SS energy: 0.090 (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: 7
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -210.493034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.493034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.705819 (E_RNA)
where:
Base-Base interactions energy: -146.489
where: short stacking energy: -59.711
Base-Backbone interact. energy: -0.761
local terms energy: -65.463344
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -12.430
flat angles C4'-P-C4' energy: -12.594
flat angles P-C4'-P energy: -12.186
tors. eta vs tors. theta energy: -12.205
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -190.189829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.189829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.436506 (E_RNA)
where:
Base-Base interactions energy: -122.918
where: short stacking energy: -49.517
Base-Backbone interact. energy: -0.740
local terms energy: -69.672170
where:
bonds (distance) C4'-P energy: -14.112
bonds (distance) P-C4' energy: -13.621
flat angles C4'-P-C4' energy: -16.062
flat angles P-C4'-P energy: -12.708
tors. eta vs tors. theta energy: -13.169
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.894 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -181.574847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.574847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.987526 (E_RNA)
where:
Base-Base interactions energy: -119.458
where: short stacking energy: -44.908
Base-Backbone interact. energy: -0.655
local terms energy: -62.081717
where:
bonds (distance) C4'-P energy: -16.725
bonds (distance) P-C4' energy: -14.613
flat angles C4'-P-C4' energy: -18.585
flat angles P-C4'-P energy: -7.108
tors. eta vs tors. theta energy: -5.052
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -190.016368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.016368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.686438 (E_RNA)
where:
Base-Base interactions energy: -124.335
where: short stacking energy: -51.403
Base-Backbone interact. energy: -1.723
local terms energy: -69.903248
where:
bonds (distance) C4'-P energy: -10.285
bonds (distance) P-C4' energy: -17.617
flat angles C4'-P-C4' energy: -19.442
flat angles P-C4'-P energy: -9.091
tors. eta vs tors. theta energy: -13.469
Dist. restrs. and SS energy: 4.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -158.792670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.792670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.609337 (E_RNA)
where:
Base-Base interactions energy: -103.422
where: short stacking energy: -34.312
Base-Backbone interact. energy: -0.356
local terms energy: -59.831719
where:
bonds (distance) C4'-P energy: -9.979
bonds (distance) P-C4' energy: -15.223
flat angles C4'-P-C4' energy: -15.402
flat angles P-C4'-P energy: -10.102
tors. eta vs tors. theta energy: -9.125
Dist. restrs. and SS energy: 4.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -90.396326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.396326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.749780 (E_RNA)
where:
Base-Base interactions energy: -56.096
where: short stacking energy: -20.274
Base-Backbone interact. energy: -0.286
local terms energy: -44.367869
where:
bonds (distance) C4'-P energy: -8.580
bonds (distance) P-C4' energy: -13.766
flat angles C4'-P-C4' energy: -12.312
flat angles P-C4'-P energy: -12.200
tors. eta vs tors. theta energy: 2.490
Dist. restrs. and SS energy: 10.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -217.934241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.934241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.758729 (E_RNA)
where:
Base-Base interactions energy: -137.426
where: short stacking energy: -55.871
Base-Backbone interact. energy: -1.098
local terms energy: -80.234739
where:
bonds (distance) C4'-P energy: -16.355
bonds (distance) P-C4' energy: -19.919
flat angles C4'-P-C4' energy: -17.431
flat angles P-C4'-P energy: -13.398
tors. eta vs tors. theta energy: -13.132
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -224.854420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.854420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.087335 (E_RNA)
where:
Base-Base interactions energy: -152.359
where: short stacking energy: -66.138
Base-Backbone interact. energy: 0.166
local terms energy: -72.894474
where:
bonds (distance) C4'-P energy: -15.043
bonds (distance) P-C4' energy: -13.765
flat angles C4'-P-C4' energy: -16.021
flat angles P-C4'-P energy: -13.415
tors. eta vs tors. theta energy: -14.650
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: 7
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -205.625777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.625777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.276833 (E_RNA)
where:
Base-Base interactions energy: -132.451
where: short stacking energy: -51.546
Base-Backbone interact. energy: -1.066
local terms energy: -72.760207
where:
bonds (distance) C4'-P energy: -13.837
bonds (distance) P-C4' energy: -16.754
flat angles C4'-P-C4' energy: -16.659
flat angles P-C4'-P energy: -13.769
tors. eta vs tors. theta energy: -11.741
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -181.143423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.143423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.175626 (E_RNA)
where:
Base-Base interactions energy: -132.139
where: short stacking energy: -55.476
Base-Backbone interact. energy: 2.025
local terms energy: -55.527886
where:
bonds (distance) C4'-P energy: -11.851
bonds (distance) P-C4' energy: -16.114
flat angles C4'-P-C4' energy: -13.737
flat angles P-C4'-P energy: -0.515
tors. eta vs tors. theta energy: -13.310
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -178.817373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.817373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.735253 (E_RNA)
where:
Base-Base interactions energy: -125.215
where: short stacking energy: -51.498
Base-Backbone interact. energy: -0.841
local terms energy: -55.679637
where:
bonds (distance) C4'-P energy: -12.467
bonds (distance) P-C4' energy: -14.016
flat angles C4'-P-C4' energy: -5.732
flat angles P-C4'-P energy: -9.832
tors. eta vs tors. theta energy: -13.633
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: 6, replica: 8
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -181.727371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.727371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.283392 (E_RNA)
where:
Base-Base interactions energy: -127.217
where: short stacking energy: -43.320
Base-Backbone interact. energy: -0.600
local terms energy: -54.466629
where:
bonds (distance) C4'-P energy: -8.848
bonds (distance) P-C4' energy: -12.472
flat angles C4'-P-C4' energy: -11.127
flat angles P-C4'-P energy: -11.919
tors. eta vs tors. theta energy: -10.100
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -129.150442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.150442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.466889 (E_RNA)
where:
Base-Base interactions energy: -86.905
where: short stacking energy: -33.456
Base-Backbone interact. energy: -0.778
local terms energy: -49.783490
where:
bonds (distance) C4'-P energy: -15.787
bonds (distance) P-C4' energy: -14.158
flat angles C4'-P-C4' energy: -8.511
flat angles P-C4'-P energy: -4.014
tors. eta vs tors. theta energy: -7.313
Dist. restrs. and SS energy: 8.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -123.619772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.619772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.838193 (E_RNA)
where:
Base-Base interactions energy: -83.092
where: short stacking energy: -24.366
Base-Backbone interact. energy: -0.246
local terms energy: -48.499543
where:
bonds (distance) C4'-P energy: -9.739
bonds (distance) P-C4' energy: -16.752
flat angles C4'-P-C4' energy: -14.083
flat angles P-C4'-P energy: -5.374
tors. eta vs tors. theta energy: -2.551
Dist. restrs. and SS energy: 8.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -228.237424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.237424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.390853 (E_RNA)
where:
Base-Base interactions energy: -154.029
where: short stacking energy: -62.601
Base-Backbone interact. energy: 0.319
local terms energy: -74.680686
where:
bonds (distance) C4'-P energy: -19.228
bonds (distance) P-C4' energy: -13.987
flat angles C4'-P-C4' energy: -16.663
flat angles P-C4'-P energy: -12.996
tors. eta vs tors. theta energy: -11.807
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: 7
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -211.745010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.745010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.068868 (E_RNA)
where:
Base-Base interactions energy: -135.268
where: short stacking energy: -47.970
Base-Backbone interact. energy: -0.885
local terms energy: -75.916563
where:
bonds (distance) C4'-P energy: -16.790
bonds (distance) P-C4' energy: -15.845
flat angles C4'-P-C4' energy: -19.100
flat angles P-C4'-P energy: -11.764
tors. eta vs tors. theta energy: -12.418
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -214.649664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.649664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.047366 (E_RNA)
where:
Base-Base interactions energy: -136.112
where: short stacking energy: -55.426
Base-Backbone interact. energy: -1.589
local terms energy: -77.346935
where:
bonds (distance) C4'-P energy: -17.966
bonds (distance) P-C4' energy: -16.179
flat angles C4'-P-C4' energy: -15.070
flat angles P-C4'-P energy: -12.666
tors. eta vs tors. theta energy: -15.466
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: 133
Temperature: 1.092857
Total energy: -207.128054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.128054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.575707 (E_RNA)
where:
Base-Base interactions energy: -145.822
where: short stacking energy: -63.250
Base-Backbone interact. energy: -0.472
local terms energy: -63.455637
where:
bonds (distance) C4'-P energy: -12.024
bonds (distance) P-C4' energy: -11.915
flat angles C4'-P-C4' energy: -12.554
flat angles P-C4'-P energy: -12.141
tors. eta vs tors. theta energy: -14.821
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -190.796920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.796920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.827984 (E_RNA)
where:
Base-Base interactions energy: -119.554
where: short stacking energy: -44.637
Base-Backbone interact. energy: -0.175
local terms energy: -72.942205
where:
bonds (distance) C4'-P energy: -14.637
bonds (distance) P-C4' energy: -16.286
flat angles C4'-P-C4' energy: -16.805
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -11.261
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -186.100352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.100352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.728565 (E_RNA)
where:
Base-Base interactions energy: -124.183
where: short stacking energy: -45.635
Base-Backbone interact. energy: -0.438
local terms energy: -62.107580
where:
bonds (distance) C4'-P energy: -10.589
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -12.106
flat angles P-C4'-P energy: -6.963
tors. eta vs tors. theta energy: -13.800
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: 133
Temperature: 1.285714
Total energy: -158.623195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.623195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.787205 (E_RNA)
where:
Base-Base interactions energy: -112.628
where: short stacking energy: -46.520
Base-Backbone interact. energy: 2.281
local terms energy: -53.440768
where:
bonds (distance) C4'-P energy: -12.870
bonds (distance) P-C4' energy: -15.990
flat angles C4'-P-C4' energy: -8.204
flat angles P-C4'-P energy: -5.830
tors. eta vs tors. theta energy: -10.547
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: 6
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -144.749742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.749742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.531834 (E_RNA)
where:
Base-Base interactions energy: -92.443
where: short stacking energy: -33.604
Base-Backbone interact. energy: -0.614
local terms energy: -54.895499
where:
bonds (distance) C4'-P energy: -15.300
bonds (distance) P-C4' energy: -13.901
flat angles C4'-P-C4' energy: -10.936
flat angles P-C4'-P energy: -8.727
tors. eta vs tors. theta energy: -6.031
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -220.393558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.393558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.553334 (E_RNA)
where:
Base-Base interactions energy: -144.180
where: short stacking energy: -54.448
Base-Backbone interact. energy: -0.644
local terms energy: -75.729101
where:
bonds (distance) C4'-P energy: -15.238
bonds (distance) P-C4' energy: -16.269
flat angles C4'-P-C4' energy: -17.816
flat angles P-C4'-P energy: -13.317
tors. eta vs tors. theta energy: -13.090
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: 7
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -202.379762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.379762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.969952 (E_RNA)
where:
Base-Base interactions energy: -133.572
where: short stacking energy: -50.876
Base-Backbone interact. energy: -0.996
local terms energy: -68.402215
where:
bonds (distance) C4'-P energy: -14.939
bonds (distance) P-C4' energy: -15.572
flat angles C4'-P-C4' energy: -14.595
flat angles P-C4'-P energy: -13.305
tors. eta vs tors. theta energy: -9.992
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -210.037609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.037609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.304700 (E_RNA)
where:
Base-Base interactions energy: -137.931
where: short stacking energy: -47.972
Base-Backbone interact. energy: -0.422
local terms energy: -71.951844
where:
bonds (distance) C4'-P energy: -13.543
bonds (distance) P-C4' energy: -18.346
flat angles C4'-P-C4' energy: -16.254
flat angles P-C4'-P energy: -10.298
tors. eta vs tors. theta energy: -13.511
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -217.619912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.619912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.017659 (E_RNA)
where:
Base-Base interactions energy: -142.812
where: short stacking energy: -62.476
Base-Backbone interact. energy: -0.251
local terms energy: -74.953992
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -17.158
flat angles C4'-P-C4' energy: -15.473
flat angles P-C4'-P energy: -9.544
tors. eta vs tors. theta energy: -16.706
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -194.000720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.000720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.259253 (E_RNA)
where:
Base-Base interactions energy: -139.436
where: short stacking energy: -54.025
Base-Backbone interact. energy: -1.034
local terms energy: -56.170683
where:
bonds (distance) C4'-P energy: -9.171
bonds (distance) P-C4' energy: -16.585
flat angles C4'-P-C4' energy: -14.870
flat angles P-C4'-P energy: -0.451
tors. eta vs tors. theta energy: -15.093
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -154.540427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.540427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.459283 (E_RNA)
where:
Base-Base interactions energy: -105.339
where: short stacking energy: -33.276
Base-Backbone interact. energy: -0.691
local terms energy: -49.429367
where:
bonds (distance) C4'-P energy: -9.073
bonds (distance) P-C4' energy: -16.545
flat angles C4'-P-C4' energy: -11.783
flat angles P-C4'-P energy: -11.294
tors. eta vs tors. theta energy: -0.734
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: 2
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -162.035580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.035580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.764368 (E_RNA)
where:
Base-Base interactions energy: -111.629
where: short stacking energy: -41.638
Base-Backbone interact. energy: 0.984
local terms energy: -54.119652
where:
bonds (distance) C4'-P energy: -15.411
bonds (distance) P-C4' energy: -14.302
flat angles C4'-P-C4' energy: -7.987
flat angles P-C4'-P energy: -8.206
tors. eta vs tors. theta energy: -8.213
Dist. restrs. and SS energy: 2.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -133.093965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.093965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.891161 (E_RNA)
where:
Base-Base interactions energy: -90.340
where: short stacking energy: -29.877
Base-Backbone interact. energy: -0.809
local terms energy: -52.742150
where:
bonds (distance) C4'-P energy: -11.897
bonds (distance) P-C4' energy: -10.213
flat angles C4'-P-C4' energy: -15.698
flat angles P-C4'-P energy: -7.623
tors. eta vs tors. theta energy: -7.312
Dist. restrs. and SS energy: 10.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -224.162673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.162673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.553450 (E_RNA)
where:
Base-Base interactions energy: -146.707
where: short stacking energy: -55.364
Base-Backbone interact. energy: -1.281
local terms energy: -76.565999
where:
bonds (distance) C4'-P energy: -17.469
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -17.270
flat angles P-C4'-P energy: -8.982
tors. eta vs tors. theta energy: -13.787
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: 2, replica: 5
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -216.354609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.354609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.504684 (E_RNA)
where:
Base-Base interactions energy: -148.023
where: short stacking energy: -61.338
Base-Backbone interact. energy: -0.747
local terms energy: -67.734115
where:
bonds (distance) C4'-P energy: -17.174
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -14.586
flat angles P-C4'-P energy: -8.159
tors. eta vs tors. theta energy: -13.199
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -197.019454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.019454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.265800 (E_RNA)
where:
Base-Base interactions energy: -137.170
where: short stacking energy: -52.761
Base-Backbone interact. energy: -0.718
local terms energy: -59.377864
where:
bonds (distance) C4'-P energy: -6.539
bonds (distance) P-C4' energy: -17.044
flat angles C4'-P-C4' energy: -16.416
flat angles P-C4'-P energy: -8.761
tors. eta vs tors. theta energy: -10.618
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: 4
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -192.232685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.232685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.827121 (E_RNA)
where:
Base-Base interactions energy: -129.843
where: short stacking energy: -55.077
Base-Backbone interact. energy: 4.709
local terms energy: -69.280269
where:
bonds (distance) C4'-P energy: -11.345
bonds (distance) P-C4' energy: -15.816
flat angles C4'-P-C4' energy: -17.112
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -14.838
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -201.978452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.978452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.323542 (E_RNA)
where:
Base-Base interactions energy: -137.281
where: short stacking energy: -47.119
Base-Backbone interact. energy: -0.304
local terms energy: -64.738431
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -17.580
flat angles C4'-P-C4' energy: -7.727
flat angles P-C4'-P energy: -9.553
tors. eta vs tors. theta energy: -14.833
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -160.325605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.325605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.412237 (E_RNA)
where:
Base-Base interactions energy: -110.599
where: short stacking energy: -39.312
Base-Backbone interact. energy: -0.527
local terms energy: -52.286233
where:
bonds (distance) C4'-P energy: -9.644
bonds (distance) P-C4' energy: -14.180
flat angles C4'-P-C4' energy: -9.711
flat angles P-C4'-P energy: -7.306
tors. eta vs tors. theta energy: -11.445
Dist. restrs. and SS energy: 3.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -172.989463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.989463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.652690 (E_RNA)
where:
Base-Base interactions energy: -114.981
where: short stacking energy: -33.947
Base-Backbone interact. energy: -0.597
local terms energy: -58.074523
where:
bonds (distance) C4'-P energy: -13.615
bonds (distance) P-C4' energy: -15.976
flat angles C4'-P-C4' energy: -6.057
flat angles P-C4'-P energy: -11.154
tors. eta vs tors. theta energy: -11.274
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -142.719436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.719436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.953765 (E_RNA)
where:
Base-Base interactions energy: -103.687
where: short stacking energy: -46.047
Base-Backbone interact. energy: -0.543
local terms energy: -47.198921
where:
bonds (distance) C4'-P energy: -12.170
bonds (distance) P-C4' energy: -5.740
flat angles C4'-P-C4' energy: -9.267
flat angles P-C4'-P energy: -11.237
tors. eta vs tors. theta energy: -8.785
Dist. restrs. and SS energy: 8.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -219.577159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.577159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.942051 (E_RNA)
where:
Base-Base interactions energy: -146.346
where: short stacking energy: -58.476
Base-Backbone interact. energy: -1.194
local terms energy: -72.402082
where:
bonds (distance) C4'-P energy: -16.860
bonds (distance) P-C4' energy: -14.968
flat angles C4'-P-C4' energy: -14.315
flat angles P-C4'-P energy: -13.666
tors. eta vs tors. theta energy: -12.593
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: 2, replica: 5
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -213.416011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.416011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.572169 (E_RNA)
where:
Base-Base interactions energy: -134.279
where: short stacking energy: -48.606
Base-Backbone interact. energy: -0.851
local terms energy: -78.442368
where:
bonds (distance) C4'-P energy: -18.222
bonds (distance) P-C4' energy: -14.241
flat angles C4'-P-C4' energy: -17.138
flat angles P-C4'-P energy: -15.235
tors. eta vs tors. theta energy: -13.606
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: 4
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -196.399734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.399734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.536773 (E_RNA)
where:
Base-Base interactions energy: -122.719
where: short stacking energy: -45.326
Base-Backbone interact. energy: -0.937
local terms energy: -72.881045
where:
bonds (distance) C4'-P energy: -17.236
bonds (distance) P-C4' energy: -19.745
flat angles C4'-P-C4' energy: -16.781
flat angles P-C4'-P energy: -9.791
tors. eta vs tors. theta energy: -9.328
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -195.013307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.013307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.847305 (E_RNA)
where:
Base-Base interactions energy: -132.312
where: short stacking energy: -53.058
Base-Backbone interact. energy: -0.674
local terms energy: -62.861548
where:
bonds (distance) C4'-P energy: -15.229
bonds (distance) P-C4' energy: -18.484
flat angles C4'-P-C4' energy: -12.997
flat angles P-C4'-P energy: -7.684
tors. eta vs tors. theta energy: -8.467
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -155.591368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.591368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.276969 (E_RNA)
where:
Base-Base interactions energy: -103.314
where: short stacking energy: -40.630
Base-Backbone interact. energy: -0.139
local terms energy: -55.823565
where:
bonds (distance) C4'-P energy: -12.455
bonds (distance) P-C4' energy: -14.818
flat angles C4'-P-C4' energy: -13.767
flat angles P-C4'-P energy: -7.426
tors. eta vs tors. theta energy: -7.357
Dist. restrs. and SS energy: 3.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -202.018263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.018263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.090945 (E_RNA)
where:
Base-Base interactions energy: -133.885
where: short stacking energy: -55.050
Base-Backbone interact. energy: -0.819
local terms energy: -68.436324
where:
bonds (distance) C4'-P energy: -13.283
bonds (distance) P-C4' energy: -12.749
flat angles C4'-P-C4' energy: -16.005
flat angles P-C4'-P energy: -8.550
tors. eta vs tors. theta energy: -17.850
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -162.620912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.620912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.843996 (E_RNA)
where:
Base-Base interactions energy: -104.950
where: short stacking energy: -34.406
Base-Backbone interact. energy: -0.731
local terms energy: -58.163313
where:
bonds (distance) C4'-P energy: -12.323
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -12.862
flat angles P-C4'-P energy: -7.753
tors. eta vs tors. theta energy: -6.459
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -139.603271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.603271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.378278 (E_RNA)
where:
Base-Base interactions energy: -90.644
where: short stacking energy: -31.440
Base-Backbone interact. energy: -0.447
local terms energy: -51.287976
where:
bonds (distance) C4'-P energy: -18.020
bonds (distance) P-C4' energy: -12.875
flat angles C4'-P-C4' energy: -9.307
flat angles P-C4'-P energy: -11.719
tors. eta vs tors. theta energy: 0.633
Dist. restrs. and SS energy: 2.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -215.226635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.226635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.247754 (E_RNA)
where:
Base-Base interactions energy: -148.173
where: short stacking energy: -53.930
Base-Backbone interact. energy: -0.874
local terms energy: -66.200297
where:
bonds (distance) C4'-P energy: -14.524
bonds (distance) P-C4' energy: -15.993
flat angles C4'-P-C4' energy: -8.670
flat angles P-C4'-P energy: -11.743
tors. eta vs tors. theta energy: -15.270
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -219.920705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.920705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.974526 (E_RNA)
where:
Base-Base interactions energy: -140.483
where: short stacking energy: -56.391
Base-Backbone interact. energy: -0.416
local terms energy: -79.637575
where:
bonds (distance) C4'-P energy: -15.015
bonds (distance) P-C4' energy: -18.819
flat angles C4'-P-C4' energy: -17.424
flat angles P-C4'-P energy: -10.825
tors. eta vs tors. theta energy: -17.555
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -197.442798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.442798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.786431 (E_RNA)
where:
Base-Base interactions energy: -124.424
where: short stacking energy: -48.198
Base-Backbone interact. energy: -1.673
local terms energy: -72.653224
where:
bonds (distance) C4'-P energy: -12.439
bonds (distance) P-C4' energy: -18.421
flat angles C4'-P-C4' energy: -17.174
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -12.020
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -174.909995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.909995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.376648 (E_RNA)
where:
Base-Base interactions energy: -122.315
where: short stacking energy: -35.454
Base-Backbone interact. energy: -0.369
local terms energy: -55.692759
where:
bonds (distance) C4'-P energy: -14.597
bonds (distance) P-C4' energy: -15.883
flat angles C4'-P-C4' energy: -11.981
flat angles P-C4'-P energy: -9.241
tors. eta vs tors. theta energy: -3.991
Dist. restrs. and SS energy: 3.467 (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: 7
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -187.322575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.322575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.375130 (E_RNA)
where:
Base-Base interactions energy: -128.036
where: short stacking energy: -46.150
Base-Backbone interact. energy: 1.877
local terms energy: -61.216147
where:
bonds (distance) C4'-P energy: -10.903
bonds (distance) P-C4' energy: -15.403
flat angles C4'-P-C4' energy: -15.002
flat angles P-C4'-P energy: -9.136
tors. eta vs tors. theta energy: -10.772
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -201.166119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.166119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.235177 (E_RNA)
where:
Base-Base interactions energy: -135.182
where: short stacking energy: -51.258
Base-Backbone interact. energy: -0.707
local terms energy: -65.345821
where:
bonds (distance) C4'-P energy: -9.334
bonds (distance) P-C4' energy: -17.282
flat angles C4'-P-C4' energy: -14.967
flat angles P-C4'-P energy: -11.479
tors. eta vs tors. theta energy: -12.285
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: 7, replica: 8
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -167.282925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.282925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.716476 (E_RNA)
where:
Base-Base interactions energy: -106.295
where: short stacking energy: -39.035
Base-Backbone interact. energy: -0.657
local terms energy: -60.764976
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -15.206
flat angles C4'-P-C4' energy: -9.848
flat angles P-C4'-P energy: -9.901
tors. eta vs tors. theta energy: -9.736
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: 8, replica: 6
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -171.297594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.297594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.715938 (E_RNA)
where:
Base-Base interactions energy: -109.682
where: short stacking energy: -36.333
Base-Backbone interact. energy: -0.109
local terms energy: -63.924971
where:
bonds (distance) C4'-P energy: -13.916
bonds (distance) P-C4' energy: -15.511
flat angles C4'-P-C4' energy: -15.204
flat angles P-C4'-P energy: -12.794
tors. eta vs tors. theta energy: -6.499
Dist. restrs. and SS energy: 2.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -225.383973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.383973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.502624 (E_RNA)
where:
Base-Base interactions energy: -143.869
where: short stacking energy: -60.736
Base-Backbone interact. energy: -0.888
local terms energy: -80.745952
where:
bonds (distance) C4'-P energy: -16.400
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -16.024
flat angles P-C4'-P energy: -10.101
tors. eta vs tors. theta energy: -17.190
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: 3
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -224.598465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.598465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.657850 (E_RNA)
where:
Base-Base interactions energy: -143.897
where: short stacking energy: -56.863
Base-Backbone interact. energy: -0.895
local terms energy: -79.865325
where:
bonds (distance) C4'-P energy: -17.799
bonds (distance) P-C4' energy: -16.164
flat angles C4'-P-C4' energy: -17.360
flat angles P-C4'-P energy: -14.495
tors. eta vs tors. theta energy: -14.047
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: 4
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -207.865497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.865497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.206952 (E_RNA)
where:
Base-Base interactions energy: -135.821
where: short stacking energy: -53.689
Base-Backbone interact. energy: 0.627
local terms energy: -75.692918
where:
bonds (distance) C4'-P energy: -20.470
bonds (distance) P-C4' energy: -16.634
flat angles C4'-P-C4' energy: -16.603
flat angles P-C4'-P energy: -9.719
tors. eta vs tors. theta energy: -12.268
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.680 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -167.692873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.692873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.117966 (E_RNA)
where:
Base-Base interactions energy: -119.976
where: short stacking energy: -42.596
Base-Backbone interact. energy: -0.613
local terms energy: -48.529294
where:
bonds (distance) C4'-P energy: -14.981
bonds (distance) P-C4' energy: -14.260
flat angles C4'-P-C4' energy: -9.690
flat angles P-C4'-P energy: -4.545
tors. eta vs tors. theta energy: -5.054
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -204.704576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.704576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.290088 (E_RNA)
where:
Base-Base interactions energy: -128.024
where: short stacking energy: -52.410
Base-Backbone interact. energy: -0.563
local terms energy: -79.317995
where:
bonds (distance) C4'-P energy: -19.140
bonds (distance) P-C4' energy: -17.946
flat angles C4'-P-C4' energy: -14.378
flat angles P-C4'-P energy: -10.563
tors. eta vs tors. theta energy: -17.290
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.615 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -196.184395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.184395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.603910 (E_RNA)
where:
Base-Base interactions energy: -128.720
where: short stacking energy: -44.810
Base-Backbone interact. energy: -1.105
local terms energy: -66.779140
where:
bonds (distance) C4'-P energy: -9.556
bonds (distance) P-C4' energy: -20.379
flat angles C4'-P-C4' energy: -13.259
flat angles P-C4'-P energy: -10.367
tors. eta vs tors. theta energy: -13.218
Dist. restrs. and SS energy: 0.420 (S_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: 138
Temperature: 1.285714
Total energy: -168.338835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.338835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.519395 (E_RNA)
where:
Base-Base interactions energy: -112.882
where: short stacking energy: -40.789
Base-Backbone interact. energy: -0.303
local terms energy: -57.334143
where:
bonds (distance) C4'-P energy: -15.995
bonds (distance) P-C4' energy: -11.428
flat angles C4'-P-C4' energy: -14.573
flat angles P-C4'-P energy: -10.341
tors. eta vs tors. theta energy: -4.997
Dist. restrs. and SS energy: 2.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -154.120208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.120208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.407281 (E_RNA)
where:
Base-Base interactions energy: -101.212
where: short stacking energy: -36.905
Base-Backbone interact. energy: -0.718
local terms energy: -58.476828
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -11.119
flat angles P-C4'-P energy: -7.996
tors. eta vs tors. theta energy: -4.471
Dist. restrs. and SS energy: 6.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -229.033048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.033048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.391842 (E_RNA)
where:
Base-Base interactions energy: -147.374
where: short stacking energy: -61.528
Base-Backbone interact. energy: -1.195
local terms energy: -80.957112
where:
bonds (distance) C4'-P energy: -16.198
bonds (distance) P-C4' energy: -18.915
flat angles C4'-P-C4' energy: -18.800
flat angles P-C4'-P energy: -12.648
tors. eta vs tors. theta energy: -14.395
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -223.335447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.335447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.821784 (E_RNA)
where:
Base-Base interactions energy: -145.890
where: short stacking energy: -66.140
Base-Backbone interact. energy: -1.609
local terms energy: -76.322577
where:
bonds (distance) C4'-P energy: -11.750
bonds (distance) P-C4' energy: -17.918
flat angles C4'-P-C4' energy: -20.973
flat angles P-C4'-P energy: -10.019
tors. eta vs tors. theta energy: -15.663
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -203.566314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.566314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.688490 (E_RNA)
where:
Base-Base interactions energy: -141.374
where: short stacking energy: -56.301
Base-Backbone interact. energy: -0.272
local terms energy: -63.042739
where:
bonds (distance) C4'-P energy: -14.455
bonds (distance) P-C4' energy: -15.693
flat angles C4'-P-C4' energy: -11.187
flat angles P-C4'-P energy: -9.504
tors. eta vs tors. theta energy: -12.204
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: 1
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -212.557734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.557734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.046364 (E_RNA)
where:
Base-Base interactions energy: -139.881
where: short stacking energy: -60.251
Base-Backbone interact. energy: -0.392
local terms energy: -74.346495
where:
bonds (distance) C4'-P energy: -15.255
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -17.041
flat angles P-C4'-P energy: -9.519
tors. eta vs tors. theta energy: -13.877
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -173.875274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.875274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.004104 (E_RNA)
where:
Base-Base interactions energy: -118.211
where: short stacking energy: -41.516
Base-Backbone interact. energy: 0.033
local terms energy: -57.826670
where:
bonds (distance) C4'-P energy: -12.774
bonds (distance) P-C4' energy: -17.224
flat angles C4'-P-C4' energy: -5.904
flat angles P-C4'-P energy: -10.479
tors. eta vs tors. theta energy: -11.445
Dist. restrs. and SS energy: 2.129 (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: 6
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -163.466237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.466237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.947992 (E_RNA)
where:
Base-Base interactions energy: -103.031
where: short stacking energy: -44.089
Base-Backbone interact. energy: -0.139
local terms energy: -64.778097
where:
bonds (distance) C4'-P energy: -15.951
bonds (distance) P-C4' energy: -12.508
flat angles C4'-P-C4' energy: -14.381
flat angles P-C4'-P energy: -9.589
tors. eta vs tors. theta energy: -12.350
Dist. restrs. and SS energy: 4.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -185.487866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.487866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.509394 (E_RNA)
where:
Base-Base interactions energy: -123.955
where: short stacking energy: -41.422
Base-Backbone interact. energy: -0.764
local terms energy: -61.790283
where:
bonds (distance) C4'-P energy: -17.582
bonds (distance) P-C4' energy: -6.052
flat angles C4'-P-C4' energy: -11.998
flat angles P-C4'-P energy: -11.586
tors. eta vs tors. theta energy: -14.573
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -167.742289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.742289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.389008 (E_RNA)
where:
Base-Base interactions energy: -115.498
where: short stacking energy: -36.006
Base-Backbone interact. energy: -0.606
local terms energy: -55.836976
where:
bonds (distance) C4'-P energy: -16.870
bonds (distance) P-C4' energy: -16.691
flat angles C4'-P-C4' energy: -12.801
flat angles P-C4'-P energy: -2.744
tors. eta vs tors. theta energy: -6.732
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -220.870029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.870029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.975419 (E_RNA)
where:
Base-Base interactions energy: -137.187
where: short stacking energy: -56.903
Base-Backbone interact. energy: -1.288
local terms energy: -83.241088
where:
bonds (distance) C4'-P energy: -16.457
bonds (distance) P-C4' energy: -20.088
flat angles C4'-P-C4' energy: -17.767
flat angles P-C4'-P energy: -11.070
tors. eta vs tors. theta energy: -17.859
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -214.014423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.014423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.159806 (E_RNA)
where:
Base-Base interactions energy: -142.868
where: short stacking energy: -58.823
Base-Backbone interact. energy: -1.025
local terms energy: -70.266917
where:
bonds (distance) C4'-P energy: -14.852
bonds (distance) P-C4' energy: -16.603
flat angles C4'-P-C4' energy: -14.155
flat angles P-C4'-P energy: -9.010
tors. eta vs tors. theta energy: -15.646
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -214.140178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.140178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.466772 (E_RNA)
where:
Base-Base interactions energy: -143.677
where: short stacking energy: -57.207
Base-Backbone interact. energy: -1.183
local terms energy: -70.021506
where:
bonds (distance) C4'-P energy: -19.008
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -13.212
flat angles P-C4'-P energy: -6.655
tors. eta vs tors. theta energy: -12.883
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -201.291169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.291169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.652244 (E_RNA)
where:
Base-Base interactions energy: -133.050
where: short stacking energy: -51.804
Base-Backbone interact. energy: 0.977
local terms energy: -69.579104
where:
bonds (distance) C4'-P energy: -14.918
bonds (distance) P-C4' energy: -14.829
flat angles C4'-P-C4' energy: -17.689
flat angles P-C4'-P energy: -10.600
tors. eta vs tors. theta energy: -11.544
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -188.012075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.012075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.761875 (E_RNA)
where:
Base-Base interactions energy: -128.604
where: short stacking energy: -47.734
Base-Backbone interact. energy: -0.263
local terms energy: -60.894665
where:
bonds (distance) C4'-P energy: -14.985
bonds (distance) P-C4' energy: -7.214
flat angles C4'-P-C4' energy: -15.484
flat angles P-C4'-P energy: -12.017
tors. eta vs tors. theta energy: -11.195
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: 6, replica: 2
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -180.942629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.942629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.856352 (E_RNA)
where:
Base-Base interactions energy: -120.478
where: short stacking energy: -40.384
Base-Backbone interact. energy: -0.092
local terms energy: -61.287174
where:
bonds (distance) C4'-P energy: -11.635
bonds (distance) P-C4' energy: -18.098
flat angles C4'-P-C4' energy: -10.968
flat angles P-C4'-P energy: -10.857
tors. eta vs tors. theta energy: -9.729
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -184.451786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.451786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.163048 (E_RNA)
where:
Base-Base interactions energy: -126.798
where: short stacking energy: -42.312
Base-Backbone interact. energy: -1.024
local terms energy: -57.340349
where:
bonds (distance) C4'-P energy: -8.850
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -9.766
flat angles P-C4'-P energy: -10.138
tors. eta vs tors. theta energy: -11.829
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: 8, replica: 8
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -152.818262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.818262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.541296 (E_RNA)
where:
Base-Base interactions energy: -103.616
where: short stacking energy: -36.020
Base-Backbone interact. energy: -0.592
local terms energy: -50.332949
where:
bonds (distance) C4'-P energy: -11.436
bonds (distance) P-C4' energy: -18.008
flat angles C4'-P-C4' energy: -15.123
flat angles P-C4'-P energy: -2.996
tors. eta vs tors. theta energy: -2.770
Dist. restrs. and SS energy: 1.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -223.976630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.976630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.194671 (E_RNA)
where:
Base-Base interactions energy: -145.572
where: short stacking energy: -57.199
Base-Backbone interact. energy: 1.001
local terms energy: -80.001701
where:
bonds (distance) C4'-P energy: -18.023
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -16.944
flat angles P-C4'-P energy: -10.105
tors. eta vs tors. theta energy: -18.003
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -212.391440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.391440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.551845 (E_RNA)
where:
Base-Base interactions energy: -135.999
where: short stacking energy: -51.134
Base-Backbone interact. energy: -0.988
local terms energy: -75.564872
where:
bonds (distance) C4'-P energy: -14.167
bonds (distance) P-C4' energy: -19.868
flat angles C4'-P-C4' energy: -16.246
flat angles P-C4'-P energy: -12.916
tors. eta vs tors. theta energy: -12.368
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: 141
Temperature: 1.028571
Total energy: -208.143210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.143210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.024167 (E_RNA)
where:
Base-Base interactions energy: -135.668
where: short stacking energy: -52.230
Base-Backbone interact. energy: -1.650
local terms energy: -72.358065
where:
bonds (distance) C4'-P energy: -14.680
bonds (distance) P-C4' energy: -18.741
flat angles C4'-P-C4' energy: -16.981
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -11.898
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -180.645287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.645287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.796225 (E_RNA)
where:
Base-Base interactions energy: -111.861
where: short stacking energy: -38.164
Base-Backbone interact. energy: -0.385
local terms energy: -69.550400
where:
bonds (distance) C4'-P energy: -15.358
bonds (distance) P-C4' energy: -17.376
flat angles C4'-P-C4' energy: -14.299
flat angles P-C4'-P energy: -10.689
tors. eta vs tors. theta energy: -11.828
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: 5, replica: 1
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -206.051927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.051927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.744134 (E_RNA)
where:
Base-Base interactions energy: -139.299
where: short stacking energy: -60.462
Base-Backbone interact. energy: -0.360
local terms energy: -67.084574
where:
bonds (distance) C4'-P energy: -11.056
bonds (distance) P-C4' energy: -17.562
flat angles C4'-P-C4' energy: -13.924
flat angles P-C4'-P energy: -12.396
tors. eta vs tors. theta energy: -12.147
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -179.731414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.731414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.216275 (E_RNA)
where:
Base-Base interactions energy: -114.638
where: short stacking energy: -38.984
Base-Backbone interact. energy: 1.919
local terms energy: -69.496940
where:
bonds (distance) C4'-P energy: -18.347
bonds (distance) P-C4' energy: -19.855
flat angles C4'-P-C4' energy: -12.015
flat angles P-C4'-P energy: -10.502
tors. eta vs tors. theta energy: -8.778
Dist. restrs. and SS energy: 2.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -157.417573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.417573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.006424 (E_RNA)
where:
Base-Base interactions energy: -100.421
where: short stacking energy: -32.321
Base-Backbone interact. energy: -0.439
local terms energy: -58.727483
where:
bonds (distance) C4'-P energy: -10.637
bonds (distance) P-C4' energy: -17.160
flat angles C4'-P-C4' energy: -16.208
flat angles P-C4'-P energy: -7.631
tors. eta vs tors. theta energy: -7.092
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -160.950443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.950443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.197835 (E_RNA)
where:
Base-Base interactions energy: -106.620
where: short stacking energy: -34.157
Base-Backbone interact. energy: 0.122
local terms energy: -56.246076
where:
bonds (distance) C4'-P energy: -16.508
bonds (distance) P-C4' energy: -16.377
flat angles C4'-P-C4' energy: -13.125
flat angles P-C4'-P energy: -6.592
tors. eta vs tors. theta energy: -3.643
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -221.697955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.697955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.832259 (E_RNA)
where:
Base-Base interactions energy: -143.642
where: short stacking energy: -50.827
Base-Backbone interact. energy: 1.399
local terms energy: -79.588707
where:
bonds (distance) C4'-P energy: -17.921
bonds (distance) P-C4' energy: -19.650
flat angles C4'-P-C4' energy: -13.940
flat angles P-C4'-P energy: -14.310
tors. eta vs tors. theta energy: -13.768
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -210.782570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.782570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.984856 (E_RNA)
where:
Base-Base interactions energy: -138.831
where: short stacking energy: -53.946
Base-Backbone interact. energy: -0.928
local terms energy: -71.226029
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -17.237
flat angles C4'-P-C4' energy: -14.644
flat angles P-C4'-P energy: -10.967
tors. eta vs tors. theta energy: -11.166
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: 4
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -208.361661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.361661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.523303 (E_RNA)
where:
Base-Base interactions energy: -140.175
where: short stacking energy: -56.700
Base-Backbone interact. energy: -0.842
local terms energy: -67.506636
where:
bonds (distance) C4'-P energy: -9.847
bonds (distance) P-C4' energy: -17.073
flat angles C4'-P-C4' energy: -15.069
flat angles P-C4'-P energy: -14.284
tors. eta vs tors. theta energy: -11.234
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -199.579567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.579567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.013202 (E_RNA)
where:
Base-Base interactions energy: -138.311
where: short stacking energy: -53.329
Base-Backbone interact. energy: 0.295
local terms energy: -61.996946
where:
bonds (distance) C4'-P energy: -11.963
bonds (distance) P-C4' energy: -14.824
flat angles C4'-P-C4' energy: -13.984
flat angles P-C4'-P energy: -9.216
tors. eta vs tors. theta energy: -12.010
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -192.017540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.017540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.155353 (E_RNA)
where:
Base-Base interactions energy: -123.705
where: short stacking energy: -47.106
Base-Backbone interact. energy: -0.312
local terms energy: -68.138325
where:
bonds (distance) C4'-P energy: -17.147
bonds (distance) P-C4' energy: -17.506
flat angles C4'-P-C4' energy: -16.399
flat angles P-C4'-P energy: -9.007
tors. eta vs tors. theta energy: -8.079
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: 6, replica: 7
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -182.196804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.196804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.057156 (E_RNA)
where:
Base-Base interactions energy: -117.004
where: short stacking energy: -41.173
Base-Backbone interact. energy: -0.636
local terms energy: -65.417244
where:
bonds (distance) C4'-P energy: -12.107
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -14.849
flat angles P-C4'-P energy: -9.458
tors. eta vs tors. theta energy: -11.263
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: 7, replica: 8
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -162.437962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.437962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.220506 (E_RNA)
where:
Base-Base interactions energy: -98.673
where: short stacking energy: -30.503
Base-Backbone interact. energy: -0.448
local terms energy: -65.382995
where:
bonds (distance) C4'-P energy: -17.821
bonds (distance) P-C4' energy: -17.277
flat angles C4'-P-C4' energy: -10.358
flat angles P-C4'-P energy: -11.153
tors. eta vs tors. theta energy: -8.774
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -142.597660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.597660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.254271 (E_RNA)
where:
Base-Base interactions energy: -89.107
where: short stacking energy: -23.542
Base-Backbone interact. energy: -0.180
local terms energy: -58.967759
where:
bonds (distance) C4'-P energy: -16.658
bonds (distance) P-C4' energy: -18.973
flat angles C4'-P-C4' energy: -15.890
flat angles P-C4'-P energy: 1.740
tors. eta vs tors. theta energy: -9.186
Dist. restrs. and SS energy: 5.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -224.329055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.329055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.099710 (E_RNA)
where:
Base-Base interactions energy: -141.834
where: short stacking energy: -62.114
Base-Backbone interact. energy: 0.450
local terms energy: -83.715619
where:
bonds (distance) C4'-P energy: -15.798
bonds (distance) P-C4' energy: -17.646
flat angles C4'-P-C4' energy: -19.154
flat angles P-C4'-P energy: -15.679
tors. eta vs tors. theta energy: -15.440
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -212.446821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.446821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.779342 (E_RNA)
where:
Base-Base interactions energy: -140.397
where: short stacking energy: -57.110
Base-Backbone interact. energy: -1.268
local terms energy: -71.114166
where:
bonds (distance) C4'-P energy: -15.411
bonds (distance) P-C4' energy: -13.136
flat angles C4'-P-C4' energy: -16.641
flat angles P-C4'-P energy: -10.441
tors. eta vs tors. theta energy: -15.486
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -202.030402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.030402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.088527 (E_RNA)
where:
Base-Base interactions energy: -142.727
where: short stacking energy: -53.586
Base-Backbone interact. energy: -1.050
local terms energy: -58.312140
where:
bonds (distance) C4'-P energy: -9.598
bonds (distance) P-C4' energy: -14.844
flat angles C4'-P-C4' energy: -18.192
flat angles P-C4'-P energy: -6.000
tors. eta vs tors. theta energy: -9.679
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: 4, replica: 1
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -182.665606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.665606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.044358 (E_RNA)
where:
Base-Base interactions energy: -114.383
where: short stacking energy: -41.598
Base-Backbone interact. energy: -0.302
local terms energy: -69.368544
where:
bonds (distance) C4'-P energy: -17.742
bonds (distance) P-C4' energy: -20.010
flat angles C4'-P-C4' energy: -14.030
flat angles P-C4'-P energy: -8.181
tors. eta vs tors. theta energy: -9.406
Dist. restrs. and SS energy: 1.379 (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: 6
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -214.292084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.292084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.575632 (E_RNA)
where:
Base-Base interactions energy: -140.839
where: short stacking energy: -56.132
Base-Backbone interact. energy: -0.817
local terms energy: -72.919901
where:
bonds (distance) C4'-P energy: -12.724
bonds (distance) P-C4' energy: -13.821
flat angles C4'-P-C4' energy: -20.084
flat angles P-C4'-P energy: -13.883
tors. eta vs tors. theta energy: -12.409
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -180.922019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.922019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.485073 (E_RNA)
where:
Base-Base interactions energy: -115.960
where: short stacking energy: -36.157
Base-Backbone interact. energy: -0.533
local terms energy: -64.991831
where:
bonds (distance) C4'-P energy: -17.994
bonds (distance) P-C4' energy: -13.473
flat angles C4'-P-C4' energy: -12.217
flat angles P-C4'-P energy: -9.008
tors. eta vs tors. theta energy: -12.300
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: 7, replica: 8
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -151.686999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.686999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.292703 (E_RNA)
where:
Base-Base interactions energy: -101.463
where: short stacking energy: -30.926
Base-Backbone interact. energy: -0.681
local terms energy: -50.148533
where:
bonds (distance) C4'-P energy: -11.494
bonds (distance) P-C4' energy: -11.202
flat angles C4'-P-C4' energy: -8.886
flat angles P-C4'-P energy: -7.617
tors. eta vs tors. theta energy: -10.950
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -130.090550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.090550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.881104 (E_RNA)
where:
Base-Base interactions energy: -85.940
where: short stacking energy: -32.230
Base-Backbone interact. energy: -1.508
local terms energy: -46.432345
where:
bonds (distance) C4'-P energy: -13.806
bonds (distance) P-C4' energy: -14.011
flat angles C4'-P-C4' energy: -12.734
flat angles P-C4'-P energy: -4.057
tors. eta vs tors. theta energy: -1.825
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: 1, replica: 5
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -223.366609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.366609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.393588 (E_RNA)
where:
Base-Base interactions energy: -143.453
where: short stacking energy: -59.398
Base-Backbone interact. energy: -0.644
local terms energy: -79.296969
where:
bonds (distance) C4'-P energy: -17.213
bonds (distance) P-C4' energy: -16.924
flat angles C4'-P-C4' energy: -17.173
flat angles P-C4'-P energy: -12.977
tors. eta vs tors. theta energy: -15.009
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -200.939373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.939373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.122216 (E_RNA)
where:
Base-Base interactions energy: -136.647
where: short stacking energy: -50.506
Base-Backbone interact. energy: -1.666
local terms energy: -64.553652
where:
bonds (distance) C4'-P energy: -18.268
bonds (distance) P-C4' energy: -15.074
flat angles C4'-P-C4' energy: -14.546
flat angles P-C4'-P energy: -6.754
tors. eta vs tors. theta energy: -9.913
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -207.061071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.061071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.468989 (E_RNA)
where:
Base-Base interactions energy: -130.427
where: short stacking energy: -49.900
Base-Backbone interact. energy: -0.681
local terms energy: -76.361009
where:
bonds (distance) C4'-P energy: -16.834
bonds (distance) P-C4' energy: -14.200
flat angles C4'-P-C4' energy: -20.022
flat angles P-C4'-P energy: -14.178
tors. eta vs tors. theta energy: -11.127
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: 4, replica: 3
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -204.749127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.749127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.925074 (E_RNA)
where:
Base-Base interactions energy: -139.285
where: short stacking energy: -50.874
Base-Backbone interact. energy: -0.914
local terms energy: -64.726762
where:
bonds (distance) C4'-P energy: -15.567
bonds (distance) P-C4' energy: -13.716
flat angles C4'-P-C4' energy: -14.177
flat angles P-C4'-P energy: -7.245
tors. eta vs tors. theta energy: -14.021
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: 5, replica: 6
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -207.631301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.631301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.088026 (E_RNA)
where:
Base-Base interactions energy: -139.148
where: short stacking energy: -49.616
Base-Backbone interact. energy: -0.047
local terms energy: -68.893566
where:
bonds (distance) C4'-P energy: -10.816
bonds (distance) P-C4' energy: -16.254
flat angles C4'-P-C4' energy: -19.469
flat angles P-C4'-P energy: -12.034
tors. eta vs tors. theta energy: -10.320
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: 6, replica: 7
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -157.243365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.243365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.468559 (E_RNA)
where:
Base-Base interactions energy: -110.411
where: short stacking energy: -35.968
Base-Backbone interact. energy: 0.205
local terms energy: -50.261613
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -10.388
flat angles P-C4'-P energy: -5.972
tors. eta vs tors. theta energy: -9.525
Dist. restrs. and SS energy: 3.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -153.651656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.651656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.738964 (E_RNA)
where:
Base-Base interactions energy: -100.782
where: short stacking energy: -42.801
Base-Backbone interact. energy: 1.222
local terms energy: -62.179454
where:
bonds (distance) C4'-P energy: -12.471
bonds (distance) P-C4' energy: -13.593
flat angles C4'-P-C4' energy: -17.867
flat angles P-C4'-P energy: -8.056
tors. eta vs tors. theta energy: -10.192
Dist. restrs. and SS energy: 8.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -129.417310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.417310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.954557 (E_RNA)
where:
Base-Base interactions energy: -97.167
where: short stacking energy: -28.275
Base-Backbone interact. energy: 0.767
local terms energy: -37.789331
where:
bonds (distance) C4'-P energy: -2.110
bonds (distance) P-C4' energy: -14.604
flat angles C4'-P-C4' energy: -11.170
flat angles P-C4'-P energy: -3.276
tors. eta vs tors. theta energy: -6.629
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -222.412410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.412410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.787209 (E_RNA)
where:
Base-Base interactions energy: -148.891
where: short stacking energy: -65.971
Base-Backbone interact. energy: -0.868
local terms energy: -74.362858
where:
bonds (distance) C4'-P energy: -12.854
bonds (distance) P-C4' energy: -17.465
flat angles C4'-P-C4' energy: -16.403
flat angles P-C4'-P energy: -11.684
tors. eta vs tors. theta energy: -15.957
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -208.601044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.601044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.798712 (E_RNA)
where:
Base-Base interactions energy: -134.450
where: short stacking energy: -54.332
Base-Backbone interact. energy: -0.219
local terms energy: -74.129702
where:
bonds (distance) C4'-P energy: -17.606
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -16.576
flat angles P-C4'-P energy: -11.517
tors. eta vs tors. theta energy: -10.067
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: 4
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -218.009813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.009813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.113926 (E_RNA)
where:
Base-Base interactions energy: -146.875
where: short stacking energy: -52.306
Base-Backbone interact. energy: -1.390
local terms energy: -74.026126
where:
bonds (distance) C4'-P energy: -16.795
bonds (distance) P-C4' energy: -20.937
flat angles C4'-P-C4' energy: -16.037
flat angles P-C4'-P energy: -9.232
tors. eta vs tors. theta energy: -11.025
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.178 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -206.356473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.356473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.540638 (E_RNA)
where:
Base-Base interactions energy: -140.417
where: short stacking energy: -57.434
Base-Backbone interact. energy: -0.978
local terms energy: -65.145595
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -11.573
flat angles C4'-P-C4' energy: -15.423
flat angles P-C4'-P energy: -8.046
tors. eta vs tors. theta energy: -15.876
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -195.708211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.708211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.864606 (E_RNA)
where:
Base-Base interactions energy: -131.528
where: short stacking energy: -51.459
Base-Backbone interact. energy: -0.749
local terms energy: -63.587553
where:
bonds (distance) C4'-P energy: -9.802
bonds (distance) P-C4' energy: -18.805
flat angles C4'-P-C4' energy: -18.059
flat angles P-C4'-P energy: -7.447
tors. eta vs tors. theta energy: -9.474
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: 6, replica: 2
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -152.372028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.372028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.151012 (E_RNA)
where:
Base-Base interactions energy: -98.518
where: short stacking energy: -33.196
Base-Backbone interact. energy: 0.111
local terms energy: -57.743646
where:
bonds (distance) C4'-P energy: -16.384
bonds (distance) P-C4' energy: -19.947
flat angles C4'-P-C4' energy: -8.624
flat angles P-C4'-P energy: -5.459
tors. eta vs tors. theta energy: -7.330
Dist. restrs. and SS energy: 3.779 (S_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: 145
Temperature: 1.285714
Total energy: -138.835369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.835369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.002762 (E_RNA)
where:
Base-Base interactions energy: -95.379
where: short stacking energy: -35.678
Base-Backbone interact. energy: 0.868
local terms energy: -49.740943
where:
bonds (distance) C4'-P energy: -11.251
bonds (distance) P-C4' energy: -10.993
flat angles C4'-P-C4' energy: -15.006
flat angles P-C4'-P energy: -5.491
tors. eta vs tors. theta energy: -7.000
Dist. restrs. and SS energy: 5.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -87.285212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.285212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.980353 (E_RNA)
where:
Base-Base interactions energy: -51.776
where: short stacking energy: -17.574
Base-Backbone interact. energy: 0.909
local terms energy: -50.113566
where:
bonds (distance) C4'-P energy: -17.755
bonds (distance) P-C4' energy: -14.270
flat angles C4'-P-C4' energy: -11.403
flat angles P-C4'-P energy: -7.729
tors. eta vs tors. theta energy: 1.043
Dist. restrs. and SS energy: 13.695 (S_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: -230.118683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.118683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.294133 (E_RNA)
where:
Base-Base interactions energy: -151.905
where: short stacking energy: -64.522
Base-Backbone interact. energy: 0.071
local terms energy: -79.688165
where:
bonds (distance) C4'-P energy: -16.855
bonds (distance) P-C4' energy: -17.976
flat angles C4'-P-C4' energy: -19.351
flat angles P-C4'-P energy: -7.746
tors. eta vs tors. theta energy: -17.759
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -201.062369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.062369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.121744 (E_RNA)
where:
Base-Base interactions energy: -128.435
where: short stacking energy: -51.577
Base-Backbone interact. energy: -0.228
local terms energy: -72.458891
where:
bonds (distance) C4'-P energy: -15.234
bonds (distance) P-C4' energy: -17.573
flat angles C4'-P-C4' energy: -17.030
flat angles P-C4'-P energy: -11.112
tors. eta vs tors. theta energy: -11.510
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: 3
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -216.186352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.186352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.938402 (E_RNA)
where:
Base-Base interactions energy: -137.423
where: short stacking energy: -56.193
Base-Backbone interact. energy: -0.998
local terms energy: -78.516894
where:
bonds (distance) C4'-P energy: -18.090
bonds (distance) P-C4' energy: -18.101
flat angles C4'-P-C4' energy: -15.865
flat angles P-C4'-P energy: -10.277
tors. eta vs tors. theta energy: -16.184
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -207.794898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.794898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.172929 (E_RNA)
where:
Base-Base interactions energy: -136.026
where: short stacking energy: -50.824
Base-Backbone interact. energy: -0.805
local terms energy: -71.341881
where:
bonds (distance) C4'-P energy: -14.687
bonds (distance) P-C4' energy: -16.974
flat angles C4'-P-C4' energy: -15.089
flat angles P-C4'-P energy: -12.005
tors. eta vs tors. theta energy: -12.587
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: 5, replica: 2
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -152.687593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.687593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.904180 (E_RNA)
where:
Base-Base interactions energy: -103.756
where: short stacking energy: -34.803
Base-Backbone interact. energy: -0.548
local terms energy: -50.600626
where:
bonds (distance) C4'-P energy: -12.695
bonds (distance) P-C4' energy: -13.065
flat angles C4'-P-C4' energy: -12.857
flat angles P-C4'-P energy: -6.492
tors. eta vs tors. theta energy: -5.491
Dist. restrs. and SS energy: 2.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -182.032235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.032235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.046576 (E_RNA)
where:
Base-Base interactions energy: -124.437
where: short stacking energy: -47.790
Base-Backbone interact. energy: -1.192
local terms energy: -57.417941
where:
bonds (distance) C4'-P energy: -13.388
bonds (distance) P-C4' energy: -15.843
flat angles C4'-P-C4' energy: -6.447
flat angles P-C4'-P energy: -9.735
tors. eta vs tors. theta energy: -12.006
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: 7, replica: 7
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -162.771791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.771791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.071828 (E_RNA)
where:
Base-Base interactions energy: -103.390
where: short stacking energy: -41.582
Base-Backbone interact. energy: -0.490
local terms energy: -63.384331
where:
bonds (distance) C4'-P energy: -14.593
bonds (distance) P-C4' energy: -13.380
flat angles C4'-P-C4' energy: -16.094
flat angles P-C4'-P energy: -10.885
tors. eta vs tors. theta energy: -8.432
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -91.686884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.686884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.706302 (E_RNA)
where:
Base-Base interactions energy: -56.288
where: short stacking energy: -22.836
Base-Backbone interact. energy: -0.455
local terms energy: -49.963260
where:
bonds (distance) C4'-P energy: -9.217
bonds (distance) P-C4' energy: -15.396
flat angles C4'-P-C4' energy: -11.826
flat angles P-C4'-P energy: -12.179
tors. eta vs tors. theta energy: -1.345
Dist. restrs. and SS energy: 15.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -226.497526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.497526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.623044 (E_RNA)
where:
Base-Base interactions energy: -143.531
where: short stacking energy: -56.479
Base-Backbone interact. energy: -0.257
local terms energy: -84.262627
where:
bonds (distance) C4'-P energy: -16.673
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -14.802
flat angles P-C4'-P energy: -13.923
tors. eta vs tors. theta energy: -17.119
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -221.826064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.826064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.030843 (E_RNA)
where:
Base-Base interactions energy: -146.256
where: short stacking energy: -62.975
Base-Backbone interact. energy: -0.511
local terms energy: -75.264452
where:
bonds (distance) C4'-P energy: -11.723
bonds (distance) P-C4' energy: -18.678
flat angles C4'-P-C4' energy: -16.337
flat angles P-C4'-P energy: -10.397
tors. eta vs tors. theta energy: -18.130
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: 1
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -200.328442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.328442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.439961 (E_RNA)
where:
Base-Base interactions energy: -132.917
where: short stacking energy: -51.230
Base-Backbone interact. energy: -0.047
local terms energy: -68.205537
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -19.781
flat angles C4'-P-C4' energy: -16.236
flat angles P-C4'-P energy: -6.842
tors. eta vs tors. theta energy: -10.726
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -198.698454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.698454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.189235 (E_RNA)
where:
Base-Base interactions energy: -138.130
where: short stacking energy: -54.271
Base-Backbone interact. energy: -1.022
local terms energy: -60.036752
where:
bonds (distance) C4'-P energy: -15.381
bonds (distance) P-C4' energy: -16.148
flat angles C4'-P-C4' energy: -12.147
flat angles P-C4'-P energy: -4.636
tors. eta vs tors. theta energy: -11.724
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -174.499855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.499855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.011797 (E_RNA)
where:
Base-Base interactions energy: -115.634
where: short stacking energy: -33.756
Base-Backbone interact. energy: -1.052
local terms energy: -60.326181
where:
bonds (distance) C4'-P energy: -11.842
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -14.299
flat angles P-C4'-P energy: -9.484
tors. eta vs tors. theta energy: -4.551
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -156.034308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.034308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.737835 (E_RNA)
where:
Base-Base interactions energy: -104.132
where: short stacking energy: -41.239
Base-Backbone interact. energy: -0.763
local terms energy: -54.401450
where:
bonds (distance) C4'-P energy: -11.382
bonds (distance) P-C4' energy: -14.217
flat angles C4'-P-C4' energy: -12.940
flat angles P-C4'-P energy: -6.124
tors. eta vs tors. theta energy: -9.738
Dist. restrs. and SS energy: 2.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -179.449487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.449487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.887716 (E_RNA)
where:
Base-Base interactions energy: -124.244
where: short stacking energy: -56.739
Base-Backbone interact. energy: -0.284
local terms energy: -55.359716
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -8.890
flat angles C4'-P-C4' energy: -9.731
flat angles P-C4'-P energy: -9.892
tors. eta vs tors. theta energy: -12.086
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: 8, replica: 8
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -92.960419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.960419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.934194 (E_RNA)
where:
Base-Base interactions energy: -58.221
where: short stacking energy: -24.528
Base-Backbone interact. energy: -0.550
local terms energy: -45.163217
where:
bonds (distance) C4'-P energy: -10.699
bonds (distance) P-C4' energy: -14.478
flat angles C4'-P-C4' energy: -8.528
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: -1.998
Dist. restrs. and SS energy: 10.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -225.499212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.499212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.937783 (E_RNA)
where:
Base-Base interactions energy: -147.434
where: short stacking energy: -58.570
Base-Backbone interact. energy: -0.863
local terms energy: -77.640297
where:
bonds (distance) C4'-P energy: -9.380
bonds (distance) P-C4' energy: -19.406
flat angles C4'-P-C4' energy: -18.227
flat angles P-C4'-P energy: -12.696
tors. eta vs tors. theta energy: -17.930
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: 5
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -209.657512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.657512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.268621 (E_RNA)
where:
Base-Base interactions energy: -133.346
where: short stacking energy: -56.352
Base-Backbone interact. energy: -0.858
local terms energy: -77.287633
where:
bonds (distance) C4'-P energy: -17.328
bonds (distance) P-C4' energy: -15.559
flat angles C4'-P-C4' energy: -17.055
flat angles P-C4'-P energy: -9.700
tors. eta vs tors. theta energy: -17.646
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -212.933225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.933225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.733991 (E_RNA)
where:
Base-Base interactions energy: -141.972
where: short stacking energy: -54.795
Base-Backbone interact. energy: 0.029
local terms energy: -71.791489
where:
bonds (distance) C4'-P energy: -13.017
bonds (distance) P-C4' energy: -18.565
flat angles C4'-P-C4' energy: -14.348
flat angles P-C4'-P energy: -14.098
tors. eta vs tors. theta energy: -11.764
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -188.614694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.614694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.999768 (E_RNA)
where:
Base-Base interactions energy: -124.301
where: short stacking energy: -47.360
Base-Backbone interact. energy: -0.108
local terms energy: -64.590629
where:
bonds (distance) C4'-P energy: -18.541
bonds (distance) P-C4' energy: -16.126
flat angles C4'-P-C4' energy: -11.032
flat angles P-C4'-P energy: -11.878
tors. eta vs tors. theta energy: -7.014
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -179.248318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.248318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.515673 (E_RNA)
where:
Base-Base interactions energy: -122.775
where: short stacking energy: -38.647
Base-Backbone interact. energy: -0.585
local terms energy: -57.155729
where:
bonds (distance) C4'-P energy: -14.391
bonds (distance) P-C4' energy: -7.575
flat angles C4'-P-C4' energy: -17.929
flat angles P-C4'-P energy: -11.728
tors. eta vs tors. theta energy: -5.532
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -155.627465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.627465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.082313 (E_RNA)
where:
Base-Base interactions energy: -103.317
where: short stacking energy: -37.382
Base-Backbone interact. energy: -0.514
local terms energy: -55.277995
where:
bonds (distance) C4'-P energy: -14.803
bonds (distance) P-C4' energy: -16.830
flat angles C4'-P-C4' energy: -8.041
flat angles P-C4'-P energy: -11.043
tors. eta vs tors. theta energy: -4.561
Dist. restrs. and SS energy: 3.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -189.362466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.362466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.777299 (E_RNA)
where:
Base-Base interactions energy: -129.345
where: short stacking energy: -47.346
Base-Backbone interact. energy: -1.059
local terms energy: -59.372983
where:
bonds (distance) C4'-P energy: -9.343
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -16.049
flat angles P-C4'-P energy: -5.945
tors. eta vs tors. theta energy: -7.900
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: 8, replica: 8
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -125.210128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.210128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.908335 (E_RNA)
where:
Base-Base interactions energy: -73.584
where: short stacking energy: -22.753
Base-Backbone interact. energy: -0.442
local terms energy: -55.883230
where:
bonds (distance) C4'-P energy: -13.975
bonds (distance) P-C4' energy: -16.443
flat angles C4'-P-C4' energy: -16.865
flat angles P-C4'-P energy: -8.654
tors. eta vs tors. theta energy: 0.055
Dist. restrs. and SS energy: 4.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -219.376812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.376812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.558348 (E_RNA)
where:
Base-Base interactions energy: -148.008
where: short stacking energy: -62.383
Base-Backbone interact. energy: -0.922
local terms energy: -70.628555
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -19.337
flat angles C4'-P-C4' energy: -9.601
flat angles P-C4'-P energy: -11.629
tors. eta vs tors. theta energy: -14.837
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -214.858840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.858840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.026888 (E_RNA)
where:
Base-Base interactions energy: -140.939
where: short stacking energy: -54.029
Base-Backbone interact. energy: -1.238
local terms energy: -72.849713
where:
bonds (distance) C4'-P energy: -14.231
bonds (distance) P-C4' energy: -13.921
flat angles C4'-P-C4' energy: -17.871
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -13.236
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -212.372000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.372000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.209224 (E_RNA)
where:
Base-Base interactions energy: -133.272
where: short stacking energy: -56.583
Base-Backbone interact. energy: -0.365
local terms energy: -80.795139
where:
bonds (distance) C4'-P energy: -15.551
bonds (distance) P-C4' energy: -18.547
flat angles C4'-P-C4' energy: -17.864
flat angles P-C4'-P energy: -11.522
tors. eta vs tors. theta energy: -17.310
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -185.689586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.689586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.006312 (E_RNA)
where:
Base-Base interactions energy: -119.365
where: short stacking energy: -42.021
Base-Backbone interact. energy: -0.238
local terms energy: -67.089225
where:
bonds (distance) C4'-P energy: -15.650
bonds (distance) P-C4' energy: -14.937
flat angles C4'-P-C4' energy: -11.679
flat angles P-C4'-P energy: -11.334
tors. eta vs tors. theta energy: -13.488
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -165.468182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.468182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.080516 (E_RNA)
where:
Base-Base interactions energy: -108.329
where: short stacking energy: -31.999
Base-Backbone interact. energy: -0.630
local terms energy: -58.343638
where:
bonds (distance) C4'-P energy: -14.835
bonds (distance) P-C4' energy: -18.168
flat angles C4'-P-C4' energy: -12.589
flat angles P-C4'-P energy: -7.333
tors. eta vs tors. theta energy: -5.419
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -186.794279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.794279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.981967 (E_RNA)
where:
Base-Base interactions energy: -131.936
where: short stacking energy: -51.029
Base-Backbone interact. energy: -0.286
local terms energy: -54.759719
where:
bonds (distance) C4'-P energy: -15.315
bonds (distance) P-C4' energy: -6.475
flat angles C4'-P-C4' energy: -13.229
flat angles P-C4'-P energy: -8.083
tors. eta vs tors. theta energy: -11.658
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: 7, replica: 2
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -133.758911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.758911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.156124 (E_RNA)
where:
Base-Base interactions energy: -90.215
where: short stacking energy: -24.561
Base-Backbone interact. energy: -0.219
local terms energy: -49.722332
where:
bonds (distance) C4'-P energy: -12.246
bonds (distance) P-C4' energy: -12.954
flat angles C4'-P-C4' energy: -11.991
flat angles P-C4'-P energy: -7.873
tors. eta vs tors. theta energy: -4.658
Dist. restrs. and SS energy: 6.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -142.348331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.348331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.813043 (E_RNA)
where:
Base-Base interactions energy: -84.498
where: short stacking energy: -26.765
Base-Backbone interact. energy: -0.765
local terms energy: -58.549975
where:
bonds (distance) C4'-P energy: -15.292
bonds (distance) P-C4' energy: -18.340
flat angles C4'-P-C4' energy: -10.589
flat angles P-C4'-P energy: -9.028
tors. eta vs tors. theta energy: -5.300
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -220.640984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.640984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.713401 (E_RNA)
where:
Base-Base interactions energy: -145.470
where: short stacking energy: -54.373
Base-Backbone interact. energy: -1.609
local terms energy: -73.633986
where:
bonds (distance) C4'-P energy: -16.103
bonds (distance) P-C4' energy: -14.152
flat angles C4'-P-C4' energy: -16.795
flat angles P-C4'-P energy: -16.343
tors. eta vs tors. theta energy: -10.241
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -217.671575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.671575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.804515 (E_RNA)
where:
Base-Base interactions energy: -140.195
where: short stacking energy: -55.871
Base-Backbone interact. energy: -1.018
local terms energy: -76.591551
where:
bonds (distance) C4'-P energy: -14.306
bonds (distance) P-C4' energy: -19.602
flat angles C4'-P-C4' energy: -14.315
flat angles P-C4'-P energy: -14.108
tors. eta vs tors. theta energy: -14.262
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: 3, replica: 5
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -200.923545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.923545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.397306 (E_RNA)
where:
Base-Base interactions energy: -137.059
where: short stacking energy: -48.958
Base-Backbone interact. energy: -0.652
local terms energy: -63.685855
where:
bonds (distance) C4'-P energy: -11.660
bonds (distance) P-C4' energy: -12.489
flat angles C4'-P-C4' energy: -8.407
flat angles P-C4'-P energy: -16.322
tors. eta vs tors. theta energy: -14.809
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -183.600909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.600909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.547626 (E_RNA)
where:
Base-Base interactions energy: -117.742
where: short stacking energy: -43.793
Base-Backbone interact. energy: -0.387
local terms energy: -66.418614
where:
bonds (distance) C4'-P energy: -12.311
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -14.614
flat angles P-C4'-P energy: -11.111
tors. eta vs tors. theta energy: -10.096
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -173.214820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.214820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.571924 (E_RNA)
where:
Base-Base interactions energy: -117.920
where: short stacking energy: -45.873
Base-Backbone interact. energy: -0.323
local terms energy: -57.820170
where:
bonds (distance) C4'-P energy: -13.063
bonds (distance) P-C4' energy: -17.729
flat angles C4'-P-C4' energy: -12.240
flat angles P-C4'-P energy: -5.317
tors. eta vs tors. theta energy: -9.472
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -161.183216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.183216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.115950 (E_RNA)
where:
Base-Base interactions energy: -110.629
where: short stacking energy: -44.185
Base-Backbone interact. energy: -0.921
local terms energy: -52.566013
where:
bonds (distance) C4'-P energy: -13.938
bonds (distance) P-C4' energy: -13.267
flat angles C4'-P-C4' energy: -12.003
flat angles P-C4'-P energy: -9.266
tors. eta vs tors. theta energy: -4.091
Dist. restrs. and SS energy: 2.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -124.303110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.303110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.474680 (E_RNA)
where:
Base-Base interactions energy: -80.164
where: short stacking energy: -30.608
Base-Backbone interact. energy: 1.256
local terms energy: -48.885688
where:
bonds (distance) C4'-P energy: -18.226
bonds (distance) P-C4' energy: -16.878
flat angles C4'-P-C4' energy: -6.817
flat angles P-C4'-P energy: -3.988
tors. eta vs tors. theta energy: -2.977
Dist. restrs. and SS energy: 3.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -126.416250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.416250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.828462 (E_RNA)
where:
Base-Base interactions energy: -88.128
where: short stacking energy: -26.741
Base-Backbone interact. energy: -0.090
local terms energy: -41.610692
where:
bonds (distance) C4'-P energy: -8.891
bonds (distance) P-C4' energy: -17.202
flat angles C4'-P-C4' energy: -6.790
flat angles P-C4'-P energy: -6.037
tors. eta vs tors. theta energy: -2.691
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: 1, replica: 4
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -218.818767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.818767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.285481 (E_RNA)
where:
Base-Base interactions energy: -145.422
where: short stacking energy: -54.951
Base-Backbone interact. energy: -0.709
local terms energy: -73.593799
where:
bonds (distance) C4'-P energy: -14.446
bonds (distance) P-C4' energy: -17.978
flat angles C4'-P-C4' energy: -18.564
flat angles P-C4'-P energy: -12.729
tors. eta vs tors. theta energy: -9.878
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -198.138470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.138470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.662967 (E_RNA)
where:
Base-Base interactions energy: -125.526
where: short stacking energy: -51.317
Base-Backbone interact. energy: -1.119
local terms energy: -73.018077
where:
bonds (distance) C4'-P energy: -17.604
bonds (distance) P-C4' energy: -15.968
flat angles C4'-P-C4' energy: -15.429
flat angles P-C4'-P energy: -9.655
tors. eta vs tors. theta energy: -14.362
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: 3, replica: 3
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -217.099925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.099925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.152958 (E_RNA)
where:
Base-Base interactions energy: -142.976
where: short stacking energy: -54.656
Base-Backbone interact. energy: -0.958
local terms energy: -73.219053
where:
bonds (distance) C4'-P energy: -16.252
bonds (distance) P-C4' energy: -14.907
flat angles C4'-P-C4' energy: -18.324
flat angles P-C4'-P energy: -11.317
tors. eta vs tors. theta energy: -12.418
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -186.002433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.002433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.107613 (E_RNA)
where:
Base-Base interactions energy: -121.964
where: short stacking energy: -43.566
Base-Backbone interact. energy: -0.288
local terms energy: -66.354960
where:
bonds (distance) C4'-P energy: -9.445
bonds (distance) P-C4' energy: -15.556
flat angles C4'-P-C4' energy: -17.068
flat angles P-C4'-P energy: -12.057
tors. eta vs tors. theta energy: -12.228
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -190.525832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.525832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.003607 (E_RNA)
where:
Base-Base interactions energy: -126.586
where: short stacking energy: -50.479
Base-Backbone interact. energy: -0.519
local terms energy: -63.898373
where:
bonds (distance) C4'-P energy: -13.189
bonds (distance) P-C4' energy: -14.541
flat angles C4'-P-C4' energy: -8.243
flat angles P-C4'-P energy: -13.016
tors. eta vs tors. theta energy: -14.910
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: 6, replica: 7
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -155.549599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.549599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.430253 (E_RNA)
where:
Base-Base interactions energy: -96.631
where: short stacking energy: -26.232
Base-Backbone interact. energy: -0.958
local terms energy: -60.842107
where:
bonds (distance) C4'-P energy: -14.655
bonds (distance) P-C4' energy: -15.342
flat angles C4'-P-C4' energy: -13.785
flat angles P-C4'-P energy: -13.169
tors. eta vs tors. theta energy: -3.891
Dist. restrs. and SS energy: 2.881 (S_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: 151
Temperature: 1.285714
Total energy: -86.094539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.094539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.358031 (E_RNA)
where:
Base-Base interactions energy: -54.907
where: short stacking energy: -17.532
Base-Backbone interact. energy: -0.486
local terms energy: -41.533055
where:
bonds (distance) C4'-P energy: -16.041
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -8.819
flat angles P-C4'-P energy: -1.496
tors. eta vs tors. theta energy: 0.240
Dist. restrs. and SS energy: 8.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.568 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -120.604272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.604272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.687945 (E_RNA)
where:
Base-Base interactions energy: -82.979
where: short stacking energy: -33.695
Base-Backbone interact. energy: -0.473
local terms energy: -43.235656
where:
bonds (distance) C4'-P energy: -7.148
bonds (distance) P-C4' energy: -14.736
flat angles C4'-P-C4' energy: -6.827
flat angles P-C4'-P energy: -7.621
tors. eta vs tors. theta energy: -6.904
Dist. restrs. and SS energy: 6.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -210.968653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.968653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.258952 (E_RNA)
where:
Base-Base interactions energy: -132.800
where: short stacking energy: -53.704
Base-Backbone interact. energy: 1.453
local terms energy: -79.911835
where:
bonds (distance) C4'-P energy: -13.614
bonds (distance) P-C4' energy: -20.549
flat angles C4'-P-C4' energy: -17.944
flat angles P-C4'-P energy: -10.779
tors. eta vs tors. theta energy: -17.026
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -217.194242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.194242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.275521 (E_RNA)
where:
Base-Base interactions energy: -145.879
where: short stacking energy: -63.367
Base-Backbone interact. energy: -1.038
local terms energy: -70.358043
where:
bonds (distance) C4'-P energy: -15.401
bonds (distance) P-C4' energy: -14.498
flat angles C4'-P-C4' energy: -12.246
flat angles P-C4'-P energy: -13.601
tors. eta vs tors. theta energy: -14.613
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: 3
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -209.635855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.635855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.721733 (E_RNA)
where:
Base-Base interactions energy: -144.471
where: short stacking energy: -53.404
Base-Backbone interact. energy: -1.060
local terms energy: -64.191397
where:
bonds (distance) C4'-P energy: -11.967
bonds (distance) P-C4' energy: -18.576
flat angles C4'-P-C4' energy: -13.426
flat angles P-C4'-P energy: -8.704
tors. eta vs tors. theta energy: -11.518
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: 6
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -184.841446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.841446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.522821 (E_RNA)
where:
Base-Base interactions energy: -128.308
where: short stacking energy: -48.523
Base-Backbone interact. energy: -0.168
local terms energy: -57.450158
where:
bonds (distance) C4'-P energy: -13.520
bonds (distance) P-C4' energy: -11.760
flat angles C4'-P-C4' energy: -11.155
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -9.695
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -162.049430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.049430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.814961 (E_RNA)
where:
Base-Base interactions energy: -104.685
where: short stacking energy: -35.231
Base-Backbone interact. energy: -0.955
local terms energy: -62.174758
where:
bonds (distance) C4'-P energy: -15.999
bonds (distance) P-C4' energy: -11.788
flat angles C4'-P-C4' energy: -12.884
flat angles P-C4'-P energy: -12.258
tors. eta vs tors. theta energy: -9.245
Dist. restrs. and SS energy: 5.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -195.532681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.532681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.008014 (E_RNA)
where:
Base-Base interactions energy: -128.249
where: short stacking energy: -47.597
Base-Backbone interact. energy: -0.652
local terms energy: -67.975496
where:
bonds (distance) C4'-P energy: -15.505
bonds (distance) P-C4' energy: -17.229
flat angles C4'-P-C4' energy: -12.863
flat angles P-C4'-P energy: -10.233
tors. eta vs tors. theta energy: -12.146
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -154.047744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.047744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.747983 (E_RNA)
where:
Base-Base interactions energy: -90.120
where: short stacking energy: -32.904
Base-Backbone interact. energy: -0.473
local terms energy: -67.155322
where:
bonds (distance) C4'-P energy: -14.377
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -12.769
flat angles P-C4'-P energy: -11.722
tors. eta vs tors. theta energy: -10.504
Dist. restrs. and SS energy: 3.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -86.709336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.709336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.206212 (E_RNA)
where:
Base-Base interactions energy: -50.977
where: short stacking energy: -17.279
Base-Backbone interact. energy: -0.158
local terms energy: -48.071398
where:
bonds (distance) C4'-P energy: -16.015
bonds (distance) P-C4' energy: -14.149
flat angles C4'-P-C4' energy: -12.841
flat angles P-C4'-P energy: -0.655
tors. eta vs tors. theta energy: -4.412
Dist. restrs. and SS energy: 12.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -209.029239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.029239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.008977 (E_RNA)
where:
Base-Base interactions energy: -140.425
where: short stacking energy: -57.005
Base-Backbone interact. energy: -0.440
local terms energy: -69.144037
where:
bonds (distance) C4'-P energy: -17.229
bonds (distance) P-C4' energy: -13.570
flat angles C4'-P-C4' energy: -12.218
flat angles P-C4'-P energy: -10.707
tors. eta vs tors. theta energy: -15.420
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -219.392478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.392478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.475404 (E_RNA)
where:
Base-Base interactions energy: -146.789
where: short stacking energy: -57.424
Base-Backbone interact. energy: -0.061
local terms energy: -72.625035
where:
bonds (distance) C4'-P energy: -12.327
bonds (distance) P-C4' energy: -17.329
flat angles C4'-P-C4' energy: -13.974
flat angles P-C4'-P energy: -11.311
tors. eta vs tors. theta energy: -17.685
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -210.120700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.120700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.528965 (E_RNA)
where:
Base-Base interactions energy: -137.933
where: short stacking energy: -51.650
Base-Backbone interact. energy: -1.355
local terms energy: -71.241310
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -16.237
flat angles C4'-P-C4' energy: -18.391
flat angles P-C4'-P energy: -9.195
tors. eta vs tors. theta energy: -11.944
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: 4, replica: 6
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -206.266608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.266608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.073988 (E_RNA)
where:
Base-Base interactions energy: -135.212
where: short stacking energy: -50.370
Base-Backbone interact. energy: -0.411
local terms energy: -71.865048
where:
bonds (distance) C4'-P energy: -14.596
bonds (distance) P-C4' energy: -17.469
flat angles C4'-P-C4' energy: -15.727
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -13.123
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -148.565320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.565320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.205097 (E_RNA)
where:
Base-Base interactions energy: -99.478
where: short stacking energy: -29.558
Base-Backbone interact. energy: -0.900
local terms energy: -56.836492
where:
bonds (distance) C4'-P energy: -9.943
bonds (distance) P-C4' energy: -13.821
flat angles C4'-P-C4' energy: -17.796
flat angles P-C4'-P energy: -8.265
tors. eta vs tors. theta energy: -7.013
Dist. restrs. and SS energy: 7.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -184.157434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.157434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.291540 (E_RNA)
where:
Base-Base interactions energy: -117.019
where: short stacking energy: -42.173
Base-Backbone interact. energy: -0.519
local terms energy: -67.754376
where:
bonds (distance) C4'-P energy: -14.248
bonds (distance) P-C4' energy: -14.242
flat angles C4'-P-C4' energy: -17.747
flat angles P-C4'-P energy: -10.721
tors. eta vs tors. theta energy: -10.797
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -121.522230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.522230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.512395 (E_RNA)
where:
Base-Base interactions energy: -72.173
where: short stacking energy: -22.164
Base-Backbone interact. energy: -0.791
local terms energy: -60.548662
where:
bonds (distance) C4'-P energy: -15.443
bonds (distance) P-C4' energy: -13.472
flat angles C4'-P-C4' energy: -17.732
flat angles P-C4'-P energy: -11.308
tors. eta vs tors. theta energy: -2.595
Dist. restrs. and SS energy: 11.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -129.877328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.877328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.954033 (E_RNA)
where:
Base-Base interactions energy: -93.876
where: short stacking energy: -40.652
Base-Backbone interact. energy: -0.217
local terms energy: -42.191392
where:
bonds (distance) C4'-P energy: -5.633
bonds (distance) P-C4' energy: -11.022
flat angles C4'-P-C4' energy: -13.681
flat angles P-C4'-P energy: -0.605
tors. eta vs tors. theta energy: -11.251
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -222.086871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.086871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.203162 (E_RNA)
where:
Base-Base interactions energy: -147.169
where: short stacking energy: -60.780
Base-Backbone interact. energy: -0.665
local terms energy: -74.543406
where:
bonds (distance) C4'-P energy: -15.155
bonds (distance) P-C4' energy: -18.417
flat angles C4'-P-C4' energy: -13.524
flat angles P-C4'-P energy: -13.561
tors. eta vs tors. theta energy: -13.886
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -207.761458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.761458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.671931 (E_RNA)
where:
Base-Base interactions energy: -141.902
where: short stacking energy: -53.159
Base-Backbone interact. energy: -0.007
local terms energy: -67.763575
where:
bonds (distance) C4'-P energy: -15.414
bonds (distance) P-C4' energy: -13.668
flat angles C4'-P-C4' energy: -13.080
flat angles P-C4'-P energy: -10.817
tors. eta vs tors. theta energy: -14.785
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: 3, replica: 6
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -203.769442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.769442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.961987 (E_RNA)
where:
Base-Base interactions energy: -132.686
where: short stacking energy: -48.398
Base-Backbone interact. energy: 1.790
local terms energy: -73.066094
where:
bonds (distance) C4'-P energy: -15.838
bonds (distance) P-C4' energy: -14.099
flat angles C4'-P-C4' energy: -15.629
flat angles P-C4'-P energy: -13.988
tors. eta vs tors. theta energy: -13.513
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: 3
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -207.034364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.034364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.284085 (E_RNA)
where:
Base-Base interactions energy: -135.136
where: short stacking energy: -51.231
Base-Backbone interact. energy: -1.531
local terms energy: -70.616782
where:
bonds (distance) C4'-P energy: -12.734
bonds (distance) P-C4' energy: -13.559
flat angles C4'-P-C4' energy: -15.761
flat angles P-C4'-P energy: -13.451
tors. eta vs tors. theta energy: -15.112
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -180.968612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.968612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.161119 (E_RNA)
where:
Base-Base interactions energy: -118.903
where: short stacking energy: -44.249
Base-Backbone interact. energy: -0.640
local terms energy: -63.618143
where:
bonds (distance) C4'-P energy: -14.087
bonds (distance) P-C4' energy: -15.462
flat angles C4'-P-C4' energy: -13.077
flat angles P-C4'-P energy: -10.023
tors. eta vs tors. theta energy: -10.970
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -169.521848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.521848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.274307 (E_RNA)
where:
Base-Base interactions energy: -122.098
where: short stacking energy: -47.190
Base-Backbone interact. energy: -0.965
local terms energy: -53.211297
where:
bonds (distance) C4'-P energy: -4.645
bonds (distance) P-C4' energy: -13.671
flat angles C4'-P-C4' energy: -12.660
flat angles P-C4'-P energy: -12.469
tors. eta vs tors. theta energy: -9.767
Dist. restrs. and SS energy: 6.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -158.791794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.791794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.942744 (E_RNA)
where:
Base-Base interactions energy: -95.332
where: short stacking energy: -37.599
Base-Backbone interact. energy: -0.167
local terms energy: -65.638605
where:
bonds (distance) C4'-P energy: -12.198
bonds (distance) P-C4' energy: -18.927
flat angles C4'-P-C4' energy: -11.139
flat angles P-C4'-P energy: -13.283
tors. eta vs tors. theta energy: -10.093
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -126.444855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.444855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.443366 (E_RNA)
where:
Base-Base interactions energy: -82.854
where: short stacking energy: -35.731
Base-Backbone interact. energy: -1.303
local terms energy: -51.285742
where:
bonds (distance) C4'-P energy: -17.397
bonds (distance) P-C4' energy: -15.539
flat angles C4'-P-C4' energy: -7.577
flat angles P-C4'-P energy: -5.928
tors. eta vs tors. theta energy: -4.845
Dist. restrs. and SS energy: 8.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -211.103849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.103849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.566637 (E_RNA)
where:
Base-Base interactions energy: -137.427
where: short stacking energy: -55.196
Base-Backbone interact. energy: -1.213
local terms energy: -73.669622
where:
bonds (distance) C4'-P energy: -11.992
bonds (distance) P-C4' energy: -16.903
flat angles C4'-P-C4' energy: -18.330
flat angles P-C4'-P energy: -12.460
tors. eta vs tors. theta energy: -13.986
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -213.225592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.225592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.931966 (E_RNA)
where:
Base-Base interactions energy: -137.958
where: short stacking energy: -57.773
Base-Backbone interact. energy: -0.893
local terms energy: -75.086508
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -18.452
flat angles C4'-P-C4' energy: -17.514
flat angles P-C4'-P energy: -9.763
tors. eta vs tors. theta energy: -15.652
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -191.878518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.878518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.009104 (E_RNA)
where:
Base-Base interactions energy: -126.284
where: short stacking energy: -46.450
Base-Backbone interact. energy: -0.333
local terms energy: -67.293022
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -14.478
flat angles C4'-P-C4' energy: -11.288
flat angles P-C4'-P energy: -10.168
tors. eta vs tors. theta energy: -13.754
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -200.678924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.678924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.919809 (E_RNA)
where:
Base-Base interactions energy: -138.930
where: short stacking energy: -55.827
Base-Backbone interact. energy: 0.205
local terms energy: -62.194680
where:
bonds (distance) C4'-P energy: -9.056
bonds (distance) P-C4' energy: -20.062
flat angles C4'-P-C4' energy: -17.379
flat angles P-C4'-P energy: -4.249
tors. eta vs tors. theta energy: -11.449
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: 5, replica: 3
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -197.819954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.819954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.394549 (E_RNA)
where:
Base-Base interactions energy: -130.623
where: short stacking energy: -47.891
Base-Backbone interact. energy: 0.335
local terms energy: -68.105897
where:
bonds (distance) C4'-P energy: -3.135
bonds (distance) P-C4' energy: -18.516
flat angles C4'-P-C4' energy: -17.773
flat angles P-C4'-P energy: -13.957
tors. eta vs tors. theta energy: -14.724
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: 8
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -172.455768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.455768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.053349 (E_RNA)
where:
Base-Base interactions energy: -122.306
where: short stacking energy: -52.988
Base-Backbone interact. energy: 0.135
local terms energy: -54.146664
where:
bonds (distance) C4'-P energy: -11.296
bonds (distance) P-C4' energy: -14.908
flat angles C4'-P-C4' energy: -12.401
flat angles P-C4'-P energy: -10.138
tors. eta vs tors. theta energy: -5.403
Dist. restrs. and SS energy: 2.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -154.702954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.702954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.663987 (E_RNA)
where:
Base-Base interactions energy: -96.971
where: short stacking energy: -29.775
Base-Backbone interact. energy: 0.495
local terms energy: -61.187921
where:
bonds (distance) C4'-P energy: -14.848
bonds (distance) P-C4' energy: -16.026
flat angles C4'-P-C4' energy: -10.797
flat angles P-C4'-P energy: -7.889
tors. eta vs tors. theta energy: -11.628
Dist. restrs. and SS energy: 2.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -135.162093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.162093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.726800 (E_RNA)
where:
Base-Base interactions energy: -92.244
where: short stacking energy: -40.347
Base-Backbone interact. energy: -0.499
local terms energy: -49.983651
where:
bonds (distance) C4'-P energy: -8.577
bonds (distance) P-C4' energy: -10.954
flat angles C4'-P-C4' energy: -12.652
flat angles P-C4'-P energy: -11.666
tors. eta vs tors. theta energy: -6.134
Dist. restrs. and SS energy: 7.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -224.258748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.258748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.919369 (E_RNA)
where:
Base-Base interactions energy: -144.824
where: short stacking energy: -55.232
Base-Backbone interact. energy: -1.749
local terms energy: -78.346310
where:
bonds (distance) C4'-P energy: -17.150
bonds (distance) P-C4' energy: -18.138
flat angles C4'-P-C4' energy: -17.042
flat angles P-C4'-P energy: -14.586
tors. eta vs tors. theta energy: -11.431
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -203.177553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.177553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.440019 (E_RNA)
where:
Base-Base interactions energy: -135.395
where: short stacking energy: -53.111
Base-Backbone interact. energy: -1.533
local terms energy: -66.743977
where:
bonds (distance) C4'-P energy: -17.072
bonds (distance) P-C4' energy: -14.588
flat angles C4'-P-C4' energy: -18.079
flat angles P-C4'-P energy: -5.285
tors. eta vs tors. theta energy: -11.720
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -220.638608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.638608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.113740 (E_RNA)
where:
Base-Base interactions energy: -146.297
where: short stacking energy: -61.914
Base-Backbone interact. energy: 0.134
local terms energy: -75.190225
where:
bonds (distance) C4'-P energy: -13.582
bonds (distance) P-C4' energy: -17.009
flat angles C4'-P-C4' energy: -15.623
flat angles P-C4'-P energy: -12.219
tors. eta vs tors. theta energy: -16.758
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -188.565506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.565506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.437889 (E_RNA)
where:
Base-Base interactions energy: -125.374
where: short stacking energy: -53.809
Base-Backbone interact. energy: -0.551
local terms energy: -64.512838
where:
bonds (distance) C4'-P energy: -13.717
bonds (distance) P-C4' energy: -15.141
flat angles C4'-P-C4' energy: -15.083
flat angles P-C4'-P energy: -7.879
tors. eta vs tors. theta energy: -12.693
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -196.904708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.904708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.951107 (E_RNA)
where:
Base-Base interactions energy: -131.913
where: short stacking energy: -51.088
Base-Backbone interact. energy: -0.836
local terms energy: -64.201604
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -8.158
flat angles C4'-P-C4' energy: -14.105
flat angles P-C4'-P energy: -13.445
tors. eta vs tors. theta energy: -10.090
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -147.694299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.694299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.600041 (E_RNA)
where:
Base-Base interactions energy: -86.512
where: short stacking energy: -27.470
Base-Backbone interact. energy: 2.472
local terms energy: -66.618709
where:
bonds (distance) C4'-P energy: -14.450
bonds (distance) P-C4' energy: -19.239
flat angles C4'-P-C4' energy: -15.909
flat angles P-C4'-P energy: -10.061
tors. eta vs tors. theta energy: -6.961
Dist. restrs. and SS energy: 2.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -145.305321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.305321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.787274 (E_RNA)
where:
Base-Base interactions energy: -93.442
where: short stacking energy: -34.099
Base-Backbone interact. energy: -0.889
local terms energy: -55.456321
where:
bonds (distance) C4'-P energy: -12.904
bonds (distance) P-C4' energy: -18.682
flat angles C4'-P-C4' energy: -12.339
flat angles P-C4'-P energy: -6.504
tors. eta vs tors. theta energy: -5.028
Dist. restrs. and SS energy: 4.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -115.815557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.815557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.063250 (E_RNA)
where:
Base-Base interactions energy: -74.253
where: short stacking energy: -34.138
Base-Backbone interact. energy: -0.643
local terms energy: -49.166829
where:
bonds (distance) C4'-P energy: -7.889
bonds (distance) P-C4' energy: -16.335
flat angles C4'-P-C4' energy: -9.002
flat angles P-C4'-P energy: -7.452
tors. eta vs tors. theta energy: -8.489
Dist. restrs. and SS energy: 8.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -225.448442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.448442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.509882 (E_RNA)
where:
Base-Base interactions energy: -145.814
where: short stacking energy: -58.754
Base-Backbone interact. energy: -0.542
local terms energy: -79.154165
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -16.120
flat angles C4'-P-C4' energy: -17.020
flat angles P-C4'-P energy: -13.859
tors. eta vs tors. theta energy: -14.612
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: 1
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -223.006041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.006041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.123213 (E_RNA)
where:
Base-Base interactions energy: -149.837
where: short stacking energy: -63.803
Base-Backbone interact. energy: -0.279
local terms energy: -73.955259
where:
bonds (distance) C4'-P energy: -10.905
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -18.501
flat angles P-C4'-P energy: -12.147
tors. eta vs tors. theta energy: -16.774
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -197.428766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.428766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.118223 (E_RNA)
where:
Base-Base interactions energy: -129.661
where: short stacking energy: -49.378
Base-Backbone interact. energy: -0.621
local terms energy: -69.014619
where:
bonds (distance) C4'-P energy: -14.360
bonds (distance) P-C4' energy: -16.985
flat angles C4'-P-C4' energy: -14.692
flat angles P-C4'-P energy: -10.023
tors. eta vs tors. theta energy: -12.955
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -178.966641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.966641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.468937 (E_RNA)
where:
Base-Base interactions energy: -125.653
where: short stacking energy: -47.685
Base-Backbone interact. energy: -1.218
local terms energy: -55.597617
where:
bonds (distance) C4'-P energy: -11.994
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -15.327
flat angles P-C4'-P energy: -6.960
tors. eta vs tors. theta energy: -5.809
Dist. restrs. and SS energy: 3.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -188.801185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.801185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.547227 (E_RNA)
where:
Base-Base interactions energy: -123.244
where: short stacking energy: -45.901
Base-Backbone interact. energy: -0.374
local terms energy: -67.195039
where:
bonds (distance) C4'-P energy: -15.214
bonds (distance) P-C4' energy: -16.556
flat angles C4'-P-C4' energy: -12.948
flat angles P-C4'-P energy: -11.879
tors. eta vs tors. theta energy: -10.599
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -160.308071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.308071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.789611 (E_RNA)
where:
Base-Base interactions energy: -105.595
where: short stacking energy: -34.120
Base-Backbone interact. energy: -0.176
local terms energy: -57.305207
where:
bonds (distance) C4'-P energy: -11.304
bonds (distance) P-C4' energy: -16.091
flat angles C4'-P-C4' energy: -11.264
flat angles P-C4'-P energy: -12.138
tors. eta vs tors. theta energy: -6.507
Dist. restrs. and SS energy: 2.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -155.796368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.796368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.739805 (E_RNA)
where:
Base-Base interactions energy: -122.675
where: short stacking energy: -43.126
Base-Backbone interact. energy: -0.092
local terms energy: -37.972961
where:
bonds (distance) C4'-P energy: -6.274
bonds (distance) P-C4' energy: -15.359
flat angles C4'-P-C4' energy: -4.179
flat angles P-C4'-P energy: -2.903
tors. eta vs tors. theta energy: -9.259
Dist. restrs. and SS energy: 4.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -133.125895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.125895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.781393 (E_RNA)
where:
Base-Base interactions energy: -93.292
where: short stacking energy: -39.456
Base-Backbone interact. energy: 0.022
local terms energy: -44.511537
where:
bonds (distance) C4'-P energy: -10.075
bonds (distance) P-C4' energy: -13.883
flat angles C4'-P-C4' energy: -10.287
flat angles P-C4'-P energy: -2.660
tors. eta vs tors. theta energy: -7.606
Dist. restrs. and SS energy: 4.655 (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: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -218.949116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.949116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.158297 (E_RNA)
where:
Base-Base interactions energy: -140.724
where: short stacking energy: -54.063
Base-Backbone interact. energy: -1.178
local terms energy: -77.256098
where:
bonds (distance) C4'-P energy: -19.212
bonds (distance) P-C4' energy: -18.503
flat angles C4'-P-C4' energy: -13.173
flat angles P-C4'-P energy: -12.854
tors. eta vs tors. theta energy: -13.514
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -206.802757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.802757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.000785 (E_RNA)
where:
Base-Base interactions energy: -136.201
where: short stacking energy: -50.840
Base-Backbone interact. energy: -0.463
local terms energy: -71.445118
where:
bonds (distance) C4'-P energy: -19.369
bonds (distance) P-C4' energy: -18.076
flat angles C4'-P-C4' energy: -13.203
flat angles P-C4'-P energy: -7.283
tors. eta vs tors. theta energy: -13.515
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -199.212794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.212794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.743110 (E_RNA)
where:
Base-Base interactions energy: -134.504
where: short stacking energy: -52.696
Base-Backbone interact. energy: -0.788
local terms energy: -64.451187
where:
bonds (distance) C4'-P energy: -16.217
bonds (distance) P-C4' energy: -17.407
flat angles C4'-P-C4' energy: -12.241
flat angles P-C4'-P energy: -10.216
tors. eta vs tors. theta energy: -8.371
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -182.182502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.182502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.169585 (E_RNA)
where:
Base-Base interactions energy: -116.799
where: short stacking energy: -43.527
Base-Backbone interact. energy: -0.792
local terms energy: -67.578934
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -15.484
flat angles C4'-P-C4' energy: -13.471
flat angles P-C4'-P energy: -13.106
tors. eta vs tors. theta energy: -9.291
Dist. restrs. and SS energy: 2.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -188.968572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.968572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.933115 (E_RNA)
where:
Base-Base interactions energy: -124.811
where: short stacking energy: -54.055
Base-Backbone interact. energy: -0.498
local terms energy: -65.623809
where:
bonds (distance) C4'-P energy: -16.165
bonds (distance) P-C4' energy: -11.873
flat angles C4'-P-C4' energy: -15.321
flat angles P-C4'-P energy: -9.764
tors. eta vs tors. theta energy: -12.501
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -184.069383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.069383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.489066 (E_RNA)
where:
Base-Base interactions energy: -119.813
where: short stacking energy: -51.347
Base-Backbone interact. energy: -0.399
local terms energy: -64.452566
where:
bonds (distance) C4'-P energy: -13.414
bonds (distance) P-C4' energy: -15.836
flat angles C4'-P-C4' energy: -12.869
flat angles P-C4'-P energy: -11.425
tors. eta vs tors. theta energy: -10.909
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -127.254841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.254841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.485915 (E_RNA)
where:
Base-Base interactions energy: -79.251
where: short stacking energy: -31.653
Base-Backbone interact. energy: -0.847
local terms energy: -58.475159
where:
bonds (distance) C4'-P energy: -11.831
bonds (distance) P-C4' energy: -12.334
flat angles C4'-P-C4' energy: -15.538
flat angles P-C4'-P energy: -11.384
tors. eta vs tors. theta energy: -7.388
Dist. restrs. and SS energy: 11.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -149.910716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.910716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.820689 (E_RNA)
where:
Base-Base interactions energy: -97.804
where: short stacking energy: -35.542
Base-Backbone interact. energy: -0.696
local terms energy: -53.323022
where:
bonds (distance) C4'-P energy: -12.357
bonds (distance) P-C4' energy: -13.559
flat angles C4'-P-C4' energy: -12.330
flat angles P-C4'-P energy: -7.085
tors. eta vs tors. theta energy: -7.991
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -214.707408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.707408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.907233 (E_RNA)
where:
Base-Base interactions energy: -142.033
where: short stacking energy: -54.602
Base-Backbone interact. energy: -0.705
local terms energy: -72.168753
where:
bonds (distance) C4'-P energy: -16.090
bonds (distance) P-C4' energy: -19.095
flat angles C4'-P-C4' energy: -16.055
flat angles P-C4'-P energy: -8.537
tors. eta vs tors. theta energy: -12.392
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: 1
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -190.340536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.340536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.615916 (E_RNA)
where:
Base-Base interactions energy: -129.076
where: short stacking energy: -47.856
Base-Backbone interact. energy: 2.183
local terms energy: -64.216954
where:
bonds (distance) C4'-P energy: -12.953
bonds (distance) P-C4' energy: -17.393
flat angles C4'-P-C4' energy: -13.610
flat angles P-C4'-P energy: -8.720
tors. eta vs tors. theta energy: -11.541
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -201.357761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.357761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.919279 (E_RNA)
where:
Base-Base interactions energy: -133.352
where: short stacking energy: -51.358
Base-Backbone interact. energy: -0.834
local terms energy: -70.141058
where:
bonds (distance) C4'-P energy: -16.914
bonds (distance) P-C4' energy: -17.441
flat angles C4'-P-C4' energy: -19.655
flat angles P-C4'-P energy: -6.804
tors. eta vs tors. theta energy: -9.327
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -185.469297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.469297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.283400 (E_RNA)
where:
Base-Base interactions energy: -130.339
where: short stacking energy: -50.952
Base-Backbone interact. energy: -0.426
local terms energy: -56.711173
where:
bonds (distance) C4'-P energy: -11.911
bonds (distance) P-C4' energy: -11.068
flat angles C4'-P-C4' energy: -11.684
flat angles P-C4'-P energy: -9.179
tors. eta vs tors. theta energy: -12.869
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -183.074827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.074827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.687002 (E_RNA)
where:
Base-Base interactions energy: -116.668
where: short stacking energy: -43.503
Base-Backbone interact. energy: -0.551
local terms energy: -67.468271
where:
bonds (distance) C4'-P energy: -14.539
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -15.856
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -6.103
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -164.178008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.178008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.898888 (E_RNA)
where:
Base-Base interactions energy: -102.656
where: short stacking energy: -38.217
Base-Backbone interact. energy: -0.345
local terms energy: -63.897455
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -12.748
flat angles P-C4'-P energy: -5.670
tors. eta vs tors. theta energy: -12.521
Dist. restrs. and SS energy: 2.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -122.256951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.256951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.104616 (E_RNA)
where:
Base-Base interactions energy: -78.829
where: short stacking energy: -32.022
Base-Backbone interact. energy: -0.710
local terms energy: -56.565224
where:
bonds (distance) C4'-P energy: -12.887
bonds (distance) P-C4' energy: -16.296
flat angles C4'-P-C4' energy: -11.227
flat angles P-C4'-P energy: -7.940
tors. eta vs tors. theta energy: -8.215
Dist. restrs. and SS energy: 13.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -115.370559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.370559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.861194 (E_RNA)
where:
Base-Base interactions energy: -72.494
where: short stacking energy: -22.383
Base-Backbone interact. energy: -0.755
local terms energy: -52.612417
where:
bonds (distance) C4'-P energy: -14.080
bonds (distance) P-C4' energy: -15.882
flat angles C4'-P-C4' energy: -9.312
flat angles P-C4'-P energy: -14.570
tors. eta vs tors. theta energy: 1.231
Dist. restrs. and SS energy: 10.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -219.563717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.563717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.645777 (E_RNA)
where:
Base-Base interactions energy: -145.565
where: short stacking energy: -55.517
Base-Backbone interact. energy: -1.156
local terms energy: -72.924294
where:
bonds (distance) C4'-P energy: -14.902
bonds (distance) P-C4' energy: -18.907
flat angles C4'-P-C4' energy: -16.655
flat angles P-C4'-P energy: -8.821
tors. eta vs tors. theta energy: -13.639
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -203.536649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.536649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.476380 (E_RNA)
where:
Base-Base interactions energy: -130.848
where: short stacking energy: -50.273
Base-Backbone interact. energy: -0.549
local terms energy: -75.921413
where:
bonds (distance) C4'-P energy: -15.533
bonds (distance) P-C4' energy: -18.466
flat angles C4'-P-C4' energy: -16.593
flat angles P-C4'-P energy: -8.795
tors. eta vs tors. theta energy: -16.535
Dist. restrs. and SS energy: 2.940 (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: 160
Temperature: 1.028571
Total energy: -206.940472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.940472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.164560 (E_RNA)
where:
Base-Base interactions energy: -139.602
where: short stacking energy: -57.228
Base-Backbone interact. energy: -0.653
local terms energy: -69.028674
where:
bonds (distance) C4'-P energy: -14.181
bonds (distance) P-C4' energy: -17.724
flat angles C4'-P-C4' energy: -13.731
flat angles P-C4'-P energy: -14.236
tors. eta vs tors. theta energy: -9.157
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -202.347766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.347766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.784245 (E_RNA)
where:
Base-Base interactions energy: -125.178
where: short stacking energy: -51.887
Base-Backbone interact. energy: -0.361
local terms energy: -78.443086
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -21.994
flat angles C4'-P-C4' energy: -18.992
flat angles P-C4'-P energy: -10.380
tors. eta vs tors. theta energy: -10.618
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -197.452598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.452598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.491320 (E_RNA)
where:
Base-Base interactions energy: -130.628
where: short stacking energy: -48.921
Base-Backbone interact. energy: -0.118
local terms energy: -66.746002
where:
bonds (distance) C4'-P energy: -14.240
bonds (distance) P-C4' energy: -12.410
flat angles C4'-P-C4' energy: -15.367
flat angles P-C4'-P energy: -10.826
tors. eta vs tors. theta energy: -13.903
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: 3
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -168.437636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.437636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.332735 (E_RNA)
where:
Base-Base interactions energy: -113.152
where: short stacking energy: -45.069
Base-Backbone interact. energy: -0.320
local terms energy: -56.860379
where:
bonds (distance) C4'-P energy: -11.672
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -12.643
flat angles P-C4'-P energy: -11.038
tors. eta vs tors. theta energy: -4.217
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -120.123896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.123896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.177610 (E_RNA)
where:
Base-Base interactions energy: -79.393
where: short stacking energy: -25.762
Base-Backbone interact. energy: -0.708
local terms energy: -48.076563
where:
bonds (distance) C4'-P energy: -11.561
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -10.902
flat angles P-C4'-P energy: -8.615
tors. eta vs tors. theta energy: -0.171
Dist. restrs. and SS energy: 8.054 (S_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: 160
Temperature: 1.350000
Total energy: -132.508647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.508647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.030321 (E_RNA)
where:
Base-Base interactions energy: -84.846
where: short stacking energy: -30.413
Base-Backbone interact. energy: -0.243
local terms energy: -52.782456
where:
bonds (distance) C4'-P energy: -12.850
bonds (distance) P-C4' energy: -14.086
flat angles C4'-P-C4' energy: -9.820
flat angles P-C4'-P energy: -10.908
tors. eta vs tors. theta energy: -5.119
Dist. restrs. and SS energy: 4.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -229.955654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.955654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.088327 (E_RNA)
where:
Base-Base interactions energy: -153.662
where: short stacking energy: -58.333
Base-Backbone interact. energy: -1.732
local terms energy: -74.694164
where:
bonds (distance) C4'-P energy: -17.407
bonds (distance) P-C4' energy: -16.338
flat angles C4'-P-C4' energy: -15.820
flat angles P-C4'-P energy: -10.527
tors. eta vs tors. theta energy: -14.601
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: 2, replica: 5
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -198.792344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.792344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.915547 (E_RNA)
where:
Base-Base interactions energy: -127.712
where: short stacking energy: -47.254
Base-Backbone interact. energy: -0.897
local terms energy: -71.867540
where:
bonds (distance) C4'-P energy: -17.254
bonds (distance) P-C4' energy: -16.100
flat angles C4'-P-C4' energy: -19.579
flat angles P-C4'-P energy: -9.490
tors. eta vs tors. theta energy: -9.445
Dist. restrs. and SS energy: 0.123 (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: 1
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -210.780638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.780638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.937617 (E_RNA)
where:
Base-Base interactions energy: -145.342
where: short stacking energy: -57.292
Base-Backbone interact. energy: -0.239
local terms energy: -65.355793
where:
bonds (distance) C4'-P energy: -14.699
bonds (distance) P-C4' energy: -13.197
flat angles C4'-P-C4' energy: -13.920
flat angles P-C4'-P energy: -11.048
tors. eta vs tors. theta energy: -12.491
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: 4, replica: 6
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -200.853732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.853732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.075013 (E_RNA)
where:
Base-Base interactions energy: -127.876
where: short stacking energy: -48.962
Base-Backbone interact. energy: -0.300
local terms energy: -72.898662
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -15.663
flat angles C4'-P-C4' energy: -15.946
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -15.584
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: 8
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -193.153876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.153876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.014957 (E_RNA)
where:
Base-Base interactions energy: -125.903
where: short stacking energy: -55.580
Base-Backbone interact. energy: -0.256
local terms energy: -68.855711
where:
bonds (distance) C4'-P energy: -11.484
bonds (distance) P-C4' energy: -15.098
flat angles C4'-P-C4' energy: -18.705
flat angles P-C4'-P energy: -10.140
tors. eta vs tors. theta energy: -13.428
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -183.614784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.614784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.171882 (E_RNA)
where:
Base-Base interactions energy: -128.624
where: short stacking energy: -51.742
Base-Backbone interact. energy: 0.216
local terms energy: -55.764383
where:
bonds (distance) C4'-P energy: -14.173
bonds (distance) P-C4' energy: -12.740
flat angles C4'-P-C4' energy: -10.246
flat angles P-C4'-P energy: -5.229
tors. eta vs tors. theta energy: -13.376
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -115.585477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.585477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.332948 (E_RNA)
where:
Base-Base interactions energy: -75.956
where: short stacking energy: -25.924
Base-Backbone interact. energy: -0.941
local terms energy: -44.435922
where:
bonds (distance) C4'-P energy: -18.032
bonds (distance) P-C4' energy: -14.714
flat angles C4'-P-C4' energy: -7.518
flat angles P-C4'-P energy: -1.867
tors. eta vs tors. theta energy: -2.305
Dist. restrs. and SS energy: 5.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -124.753293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.753293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.269128 (E_RNA)
where:
Base-Base interactions energy: -87.605
where: short stacking energy: -30.759
Base-Backbone interact. energy: 1.696
local terms energy: -45.359533
where:
bonds (distance) C4'-P energy: -6.097
bonds (distance) P-C4' energy: -14.159
flat angles C4'-P-C4' energy: -12.615
flat angles P-C4'-P energy: -5.889
tors. eta vs tors. theta energy: -6.599
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: 1, replica: 5
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -206.278149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.278149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.153630 (E_RNA)
where:
Base-Base interactions energy: -137.577
where: short stacking energy: -51.217
Base-Backbone interact. energy: -1.545
local terms energy: -68.031353
where:
bonds (distance) C4'-P energy: -16.070
bonds (distance) P-C4' energy: -16.738
flat angles C4'-P-C4' energy: -14.389
flat angles P-C4'-P energy: -10.110
tors. eta vs tors. theta energy: -10.724
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -218.297090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.297090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.494449 (E_RNA)
where:
Base-Base interactions energy: -149.135
where: short stacking energy: -57.080
Base-Backbone interact. energy: -1.157
local terms energy: -68.202298
where:
bonds (distance) C4'-P energy: -15.520
bonds (distance) P-C4' energy: -16.679
flat angles C4'-P-C4' energy: -11.850
flat angles P-C4'-P energy: -10.772
tors. eta vs tors. theta energy: -13.381
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -207.520817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.520817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.892485 (E_RNA)
where:
Base-Base interactions energy: -141.527
where: short stacking energy: -59.843
Base-Backbone interact. energy: -0.327
local terms energy: -67.318825
where:
bonds (distance) C4'-P energy: -17.298
bonds (distance) P-C4' energy: -14.040
flat angles C4'-P-C4' energy: -12.514
flat angles P-C4'-P energy: -9.532
tors. eta vs tors. theta energy: -13.935
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -193.690214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.690214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.428135 (E_RNA)
where:
Base-Base interactions energy: -132.473
where: short stacking energy: -54.040
Base-Backbone interact. energy: -0.642
local terms energy: -61.313448
where:
bonds (distance) C4'-P energy: -18.186
bonds (distance) P-C4' energy: -11.780
flat angles C4'-P-C4' energy: -13.443
flat angles P-C4'-P energy: -5.717
tors. eta vs tors. theta energy: -12.188
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -187.968347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.968347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.304184 (E_RNA)
where:
Base-Base interactions energy: -131.658
where: short stacking energy: -47.847
Base-Backbone interact. energy: -0.377
local terms energy: -56.269114
where:
bonds (distance) C4'-P energy: -8.994
bonds (distance) P-C4' energy: -15.846
flat angles C4'-P-C4' energy: -14.503
flat angles P-C4'-P energy: -8.051
tors. eta vs tors. theta energy: -8.875
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: 8
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -177.316724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.316724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.893279 (E_RNA)
where:
Base-Base interactions energy: -126.891
where: short stacking energy: -50.404
Base-Backbone interact. energy: -0.363
local terms energy: -51.639300
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -10.289
flat angles C4'-P-C4' energy: -12.398
flat angles P-C4'-P energy: -10.656
tors. eta vs tors. theta energy: -10.033
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -144.878096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.878096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.587690 (E_RNA)
where:
Base-Base interactions energy: -115.046
where: short stacking energy: -38.518
Base-Backbone interact. energy: -0.731
local terms energy: -34.483629
where:
bonds (distance) C4'-P energy: -12.712
bonds (distance) P-C4' energy: -7.690
flat angles C4'-P-C4' energy: -0.061
flat angles P-C4'-P energy: -10.518
tors. eta vs tors. theta energy: -3.503
Dist. restrs. and SS energy: 3.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -109.656126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.656126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.237832 (E_RNA)
where:
Base-Base interactions energy: -65.416
where: short stacking energy: -20.314
Base-Backbone interact. energy: -0.364
local terms energy: -55.960732
where:
bonds (distance) C4'-P energy: -17.724
bonds (distance) P-C4' energy: -14.989
flat angles C4'-P-C4' energy: -11.022
flat angles P-C4'-P energy: -7.686
tors. eta vs tors. theta energy: -4.540
Dist. restrs. and SS energy: 10.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -214.772612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.772612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.725177 (E_RNA)
where:
Base-Base interactions energy: -138.189
where: short stacking energy: -51.562
Base-Backbone interact. energy: -2.534
local terms energy: -75.566705
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -19.446
flat angles C4'-P-C4' energy: -19.230
flat angles P-C4'-P energy: -14.392
tors. eta vs tors. theta energy: -7.708
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -220.424521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.424521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.075462 (E_RNA)
where:
Base-Base interactions energy: -145.188
where: short stacking energy: -52.495
Base-Backbone interact. energy: -0.167
local terms energy: -75.721006
where:
bonds (distance) C4'-P energy: -12.633
bonds (distance) P-C4' energy: -21.980
flat angles C4'-P-C4' energy: -14.737
flat angles P-C4'-P energy: -11.403
tors. eta vs tors. theta energy: -14.969
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -205.525168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.525168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.596275 (E_RNA)
where:
Base-Base interactions energy: -136.991
where: short stacking energy: -57.106
Base-Backbone interact. energy: -0.209
local terms energy: -68.467775
where:
bonds (distance) C4'-P energy: -13.378
bonds (distance) P-C4' energy: -16.693
flat angles C4'-P-C4' energy: -16.534
flat angles P-C4'-P energy: -10.830
tors. eta vs tors. theta energy: -11.032
Dist. restrs. and SS energy: 0.071 (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: 1
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -203.924374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.924374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.354190 (E_RNA)
where:
Base-Base interactions energy: -130.380
where: short stacking energy: -49.747
Base-Backbone interact. energy: 2.008
local terms energy: -76.634538
where:
bonds (distance) C4'-P energy: -18.031
bonds (distance) P-C4' energy: -19.101
flat angles C4'-P-C4' energy: -13.928
flat angles P-C4'-P energy: -10.698
tors. eta vs tors. theta energy: -14.878
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -187.766365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.766365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.275551 (E_RNA)
where:
Base-Base interactions energy: -124.203
where: short stacking energy: -43.323
Base-Backbone interact. energy: -0.823
local terms energy: -63.249093
where:
bonds (distance) C4'-P energy: -11.875
bonds (distance) P-C4' energy: -15.372
flat angles C4'-P-C4' energy: -18.471
flat angles P-C4'-P energy: -8.682
tors. eta vs tors. theta energy: -8.849
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -192.799527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.799527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.369594 (E_RNA)
where:
Base-Base interactions energy: -130.502
where: short stacking energy: -54.679
Base-Backbone interact. energy: -0.483
local terms energy: -64.707285
where:
bonds (distance) C4'-P energy: -17.396
bonds (distance) P-C4' energy: -14.653
flat angles C4'-P-C4' energy: -12.069
flat angles P-C4'-P energy: -7.422
tors. eta vs tors. theta energy: -13.168
Dist. restrs. and SS energy: 2.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -153.019411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.019411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.039555 (E_RNA)
where:
Base-Base interactions energy: -104.029
where: short stacking energy: -37.613
Base-Backbone interact. energy: -0.867
local terms energy: -49.622631
where:
bonds (distance) C4'-P energy: -13.960
bonds (distance) P-C4' energy: -16.648
flat angles C4'-P-C4' energy: -11.521
flat angles P-C4'-P energy: -2.394
tors. eta vs tors. theta energy: -5.100
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -127.683750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.683750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.133840 (E_RNA)
where:
Base-Base interactions energy: -81.583
where: short stacking energy: -36.646
Base-Backbone interact. energy: -0.220
local terms energy: -51.275339
where:
bonds (distance) C4'-P energy: -12.815
bonds (distance) P-C4' energy: -10.810
flat angles C4'-P-C4' energy: -12.192
flat angles P-C4'-P energy: -7.244
tors. eta vs tors. theta energy: -8.214
Dist. restrs. and SS energy: 4.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -220.865592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.865592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.257183 (E_RNA)
where:
Base-Base interactions energy: -138.043
where: short stacking energy: -47.203
Base-Backbone interact. energy: -1.471
local terms energy: -81.742819
where:
bonds (distance) C4'-P energy: -19.820
bonds (distance) P-C4' energy: -18.152
flat angles C4'-P-C4' energy: -18.606
flat angles P-C4'-P energy: -13.645
tors. eta vs tors. theta energy: -11.520
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -213.036178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.036178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.377950 (E_RNA)
where:
Base-Base interactions energy: -140.773
where: short stacking energy: -53.335
Base-Backbone interact. energy: -0.847
local terms energy: -71.757870
where:
bonds (distance) C4'-P energy: -13.805
bonds (distance) P-C4' energy: -17.055
flat angles C4'-P-C4' energy: -17.721
flat angles P-C4'-P energy: -10.820
tors. eta vs tors. theta energy: -12.357
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: 6
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -207.615087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.615087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.006648 (E_RNA)
where:
Base-Base interactions energy: -138.105
where: short stacking energy: -56.525
Base-Backbone interact. energy: 1.649
local terms energy: -71.551291
where:
bonds (distance) C4'-P energy: -16.100
bonds (distance) P-C4' energy: -16.593
flat angles C4'-P-C4' energy: -17.941
flat angles P-C4'-P energy: -7.450
tors. eta vs tors. theta energy: -13.467
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -201.163683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.163683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.413499 (E_RNA)
where:
Base-Base interactions energy: -139.324
where: short stacking energy: -52.294
Base-Backbone interact. energy: -0.212
local terms energy: -62.877429
where:
bonds (distance) C4'-P energy: -14.351
bonds (distance) P-C4' energy: -18.176
flat angles C4'-P-C4' energy: -6.827
flat angles P-C4'-P energy: -6.783
tors. eta vs tors. theta energy: -16.740
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -197.191796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.191796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.888376 (E_RNA)
where:
Base-Base interactions energy: -130.430
where: short stacking energy: -52.031
Base-Backbone interact. energy: -0.633
local terms energy: -67.825793
where:
bonds (distance) C4'-P energy: -15.288
bonds (distance) P-C4' energy: -14.331
flat angles C4'-P-C4' energy: -14.672
flat angles P-C4'-P energy: -12.914
tors. eta vs tors. theta energy: -10.622
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -175.629517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.629517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.754457 (E_RNA)
where:
Base-Base interactions energy: -116.606
where: short stacking energy: -38.742
Base-Backbone interact. energy: -0.932
local terms energy: -58.216853
where:
bonds (distance) C4'-P energy: -12.044
bonds (distance) P-C4' energy: -16.994
flat angles C4'-P-C4' energy: -10.780
flat angles P-C4'-P energy: -8.135
tors. eta vs tors. theta energy: -10.264
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -155.256768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.256768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.612368 (E_RNA)
where:
Base-Base interactions energy: -102.558
where: short stacking energy: -27.253
Base-Backbone interact. energy: -0.582
local terms energy: -53.472344
where:
bonds (distance) C4'-P energy: -6.639
bonds (distance) P-C4' energy: -13.190
flat angles C4'-P-C4' energy: -17.889
flat angles P-C4'-P energy: -6.110
tors. eta vs tors. theta energy: -9.645
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -128.840439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.840439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.553579 (E_RNA)
where:
Base-Base interactions energy: -90.850
where: short stacking energy: -39.185
Base-Backbone interact. energy: -0.569
local terms energy: -42.134238
where:
bonds (distance) C4'-P energy: -10.087
bonds (distance) P-C4' energy: -11.690
flat angles C4'-P-C4' energy: -3.912
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -4.074
Dist. restrs. and SS energy: 4.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -221.211848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.211848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.496456 (E_RNA)
where:
Base-Base interactions energy: -144.864
where: short stacking energy: -51.452
Base-Backbone interact. energy: -2.225
local terms energy: -74.406763
where:
bonds (distance) C4'-P energy: -21.265
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -11.525
flat angles P-C4'-P energy: -11.792
tors. eta vs tors. theta energy: -11.401
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -213.637817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.637817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.934113 (E_RNA)
where:
Base-Base interactions energy: -145.175
where: short stacking energy: -54.833
Base-Backbone interact. energy: 2.092
local terms energy: -70.850679
where:
bonds (distance) C4'-P energy: -9.556
bonds (distance) P-C4' energy: -19.354
flat angles C4'-P-C4' energy: -14.359
flat angles P-C4'-P energy: -14.933
tors. eta vs tors. theta energy: -12.649
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: 3, replica: 5
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -196.574474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.574474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.224918 (E_RNA)
where:
Base-Base interactions energy: -126.086
where: short stacking energy: -46.327
Base-Backbone interact. energy: 0.359
local terms energy: -71.498538
where:
bonds (distance) C4'-P energy: -15.472
bonds (distance) P-C4' energy: -20.073
flat angles C4'-P-C4' energy: -14.236
flat angles P-C4'-P energy: -12.019
tors. eta vs tors. theta energy: -9.698
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: 4, replica: 1
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -205.000363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.000363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.142210 (E_RNA)
where:
Base-Base interactions energy: -140.155
where: short stacking energy: -54.829
Base-Backbone interact. energy: -0.953
local terms energy: -66.378683
where:
bonds (distance) C4'-P energy: -11.039
bonds (distance) P-C4' energy: -14.012
flat angles C4'-P-C4' energy: -16.662
flat angles P-C4'-P energy: -8.495
tors. eta vs tors. theta energy: -16.172
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -205.383617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.383617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.506020 (E_RNA)
where:
Base-Base interactions energy: -131.283
where: short stacking energy: -50.446
Base-Backbone interact. energy: -0.340
local terms energy: -75.009848
where:
bonds (distance) C4'-P energy: -16.464
bonds (distance) P-C4' energy: -18.217
flat angles C4'-P-C4' energy: -16.705
flat angles P-C4'-P energy: -7.237
tors. eta vs tors. theta energy: -16.388
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -157.429962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.429962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.638368 (E_RNA)
where:
Base-Base interactions energy: -98.571
where: short stacking energy: -38.324
Base-Backbone interact. energy: -0.747
local terms energy: -60.321076
where:
bonds (distance) C4'-P energy: -15.828
bonds (distance) P-C4' energy: -15.765
flat angles C4'-P-C4' energy: -12.424
flat angles P-C4'-P energy: -10.672
tors. eta vs tors. theta energy: -5.632
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -147.014467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.014467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.126864 (E_RNA)
where:
Base-Base interactions energy: -90.079
where: short stacking energy: -32.802
Base-Backbone interact. energy: -1.322
local terms energy: -58.725742
where:
bonds (distance) C4'-P energy: -16.129
bonds (distance) P-C4' energy: -16.435
flat angles C4'-P-C4' energy: -12.731
flat angles P-C4'-P energy: -6.107
tors. eta vs tors. theta energy: -7.324
Dist. restrs. and SS energy: 3.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -109.993661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.993661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.754287 (E_RNA)
where:
Base-Base interactions energy: -69.356
where: short stacking energy: -23.776
Base-Backbone interact. energy: -0.447
local terms energy: -51.210109
where:
bonds (distance) C4'-P energy: -14.989
bonds (distance) P-C4' energy: -16.141
flat angles C4'-P-C4' energy: -12.372
flat angles P-C4'-P energy: -7.644
tors. eta vs tors. theta energy: -0.063
Dist. restrs. and SS energy: 10.761 (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: 6
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -227.091079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.091079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.353216 (E_RNA)
where:
Base-Base interactions energy: -149.495
where: short stacking energy: -66.636
Base-Backbone interact. energy: -0.166
local terms energy: -77.692176
where:
bonds (distance) C4'-P energy: -14.186
bonds (distance) P-C4' energy: -17.020
flat angles C4'-P-C4' energy: -18.693
flat angles P-C4'-P energy: -11.927
tors. eta vs tors. theta energy: -15.866
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -208.273416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.273416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.529261 (E_RNA)
where:
Base-Base interactions energy: -144.554
where: short stacking energy: -56.692
Base-Backbone interact. energy: 1.403
local terms energy: -67.378624
where:
bonds (distance) C4'-P energy: -14.574
bonds (distance) P-C4' energy: -14.515
flat angles C4'-P-C4' energy: -17.404
flat angles P-C4'-P energy: -9.283
tors. eta vs tors. theta energy: -11.602
Dist. restrs. and SS energy: 2.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -204.369356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.369356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.792083 (E_RNA)
where:
Base-Base interactions energy: -132.763
where: short stacking energy: -54.072
Base-Backbone interact. energy: -1.344
local terms energy: -70.980300
where:
bonds (distance) C4'-P energy: -13.863
bonds (distance) P-C4' energy: -15.622
flat angles C4'-P-C4' energy: -19.331
flat angles P-C4'-P energy: -12.926
tors. eta vs tors. theta energy: -9.239
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -196.318704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.318704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.495496 (E_RNA)
where:
Base-Base interactions energy: -137.162
where: short stacking energy: -48.781
Base-Backbone interact. energy: -1.716
local terms energy: -59.616915
where:
bonds (distance) C4'-P energy: -11.954
bonds (distance) P-C4' energy: -7.330
flat angles C4'-P-C4' energy: -16.964
flat angles P-C4'-P energy: -13.806
tors. eta vs tors. theta energy: -9.563
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -196.651441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.651441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.901952 (E_RNA)
where:
Base-Base interactions energy: -131.730
where: short stacking energy: -55.857
Base-Backbone interact. energy: 0.286
local terms energy: -66.275543
where:
bonds (distance) C4'-P energy: -15.381
bonds (distance) P-C4' energy: -14.152
flat angles C4'-P-C4' energy: -14.271
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -12.555
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -172.127575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.127575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.075821 (E_RNA)
where:
Base-Base interactions energy: -117.218
where: short stacking energy: -47.983
Base-Backbone interact. energy: -0.612
local terms energy: -56.246023
where:
bonds (distance) C4'-P energy: -15.629
bonds (distance) P-C4' energy: -15.271
flat angles C4'-P-C4' energy: -9.575
flat angles P-C4'-P energy: -3.585
tors. eta vs tors. theta energy: -12.186
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -125.582376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.582376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.621592 (E_RNA)
where:
Base-Base interactions energy: -76.724
where: short stacking energy: -21.448
Base-Backbone interact. energy: 0.057
local terms energy: -53.917528
where:
bonds (distance) C4'-P energy: -16.201
bonds (distance) P-C4' energy: -17.486
flat angles C4'-P-C4' energy: -12.303
flat angles P-C4'-P energy: -5.902
tors. eta vs tors. theta energy: -2.025
Dist. restrs. and SS energy: 4.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -153.286725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.286725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.520884 (E_RNA)
where:
Base-Base interactions energy: -107.488
where: short stacking energy: -27.028
Base-Backbone interact. energy: 0.130
local terms energy: -47.162633
where:
bonds (distance) C4'-P energy: -4.208
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -8.473
flat angles P-C4'-P energy: -5.833
tors. eta vs tors. theta energy: -10.306
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -221.946001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.946001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.133383 (E_RNA)
where:
Base-Base interactions energy: -140.355
where: short stacking energy: -56.063
Base-Backbone interact. energy: -0.214
local terms energy: -81.564618
where:
bonds (distance) C4'-P energy: -16.686
bonds (distance) P-C4' energy: -16.040
flat angles C4'-P-C4' energy: -19.188
flat angles P-C4'-P energy: -14.719
tors. eta vs tors. theta energy: -14.931
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: 2, replica: 1
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -210.869129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.869129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.394994 (E_RNA)
where:
Base-Base interactions energy: -142.498
where: short stacking energy: -51.985
Base-Backbone interact. energy: -0.715
local terms energy: -70.290604
where:
bonds (distance) C4'-P energy: -19.008
bonds (distance) P-C4' energy: -13.597
flat angles C4'-P-C4' energy: -12.407
flat angles P-C4'-P energy: -12.667
tors. eta vs tors. theta energy: -12.612
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -205.172172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.172172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.681487 (E_RNA)
where:
Base-Base interactions energy: -137.893
where: short stacking energy: -52.279
Base-Backbone interact. energy: -1.388
local terms energy: -67.400519
where:
bonds (distance) C4'-P energy: -18.562
bonds (distance) P-C4' energy: -12.638
flat angles C4'-P-C4' energy: -17.126
flat angles P-C4'-P energy: -9.139
tors. eta vs tors. theta energy: -9.935
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -206.186781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.186781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.449090 (E_RNA)
where:
Base-Base interactions energy: -132.757
where: short stacking energy: -55.878
Base-Backbone interact. energy: -0.365
local terms energy: -73.327026
where:
bonds (distance) C4'-P energy: -12.278
bonds (distance) P-C4' energy: -13.907
flat angles C4'-P-C4' energy: -20.764
flat angles P-C4'-P energy: -9.533
tors. eta vs tors. theta energy: -16.844
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: 5
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -188.335293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.335293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.874130 (E_RNA)
where:
Base-Base interactions energy: -121.761
where: short stacking energy: -45.240
Base-Backbone interact. energy: -0.179
local terms energy: -72.933367
where:
bonds (distance) C4'-P energy: -14.874
bonds (distance) P-C4' energy: -15.923
flat angles C4'-P-C4' energy: -17.378
flat angles P-C4'-P energy: -14.730
tors. eta vs tors. theta energy: -10.028
Dist. restrs. and SS energy: 6.539 (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: 3
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -176.569110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.569110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.970276 (E_RNA)
where:
Base-Base interactions energy: -112.504
where: short stacking energy: -41.802
Base-Backbone interact. energy: -0.679
local terms energy: -64.787371
where:
bonds (distance) C4'-P energy: -16.316
bonds (distance) P-C4' energy: -17.087
flat angles C4'-P-C4' energy: -11.886
flat angles P-C4'-P energy: -7.477
tors. eta vs tors. theta energy: -12.021
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -131.634361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.634361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.108669 (E_RNA)
where:
Base-Base interactions energy: -92.275
where: short stacking energy: -33.572
Base-Backbone interact. energy: 0.144
local terms energy: -42.977978
where:
bonds (distance) C4'-P energy: -15.325
bonds (distance) P-C4' energy: -13.673
flat angles C4'-P-C4' energy: -10.183
flat angles P-C4'-P energy: -3.097
tors. eta vs tors. theta energy: -0.701
Dist. restrs. and SS energy: 3.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -164.231072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.231072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.857826 (E_RNA)
where:
Base-Base interactions energy: -108.046
where: short stacking energy: -42.516
Base-Backbone interact. energy: -1.271
local terms energy: -58.332615
where:
bonds (distance) C4'-P energy: -7.677
bonds (distance) P-C4' energy: -17.061
flat angles C4'-P-C4' energy: -14.016
flat angles P-C4'-P energy: -7.511
tors. eta vs tors. theta energy: -12.068
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -217.116120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.116120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.116120 (E_RNA)
where:
Base-Base interactions energy: -146.904
where: short stacking energy: -56.146
Base-Backbone interact. energy: -0.801
local terms energy: -69.410930
where:
bonds (distance) C4'-P energy: -14.079
bonds (distance) P-C4' energy: -17.954
flat angles C4'-P-C4' energy: -18.415
flat angles P-C4'-P energy: -5.343
tors. eta vs tors. theta energy: -13.620
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: 6
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -231.790657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.790657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.037579 (E_RNA)
where:
Base-Base interactions energy: -152.159
where: short stacking energy: -65.862
Base-Backbone interact. energy: -0.072
local terms energy: -79.806784
where:
bonds (distance) C4'-P energy: -14.420
bonds (distance) P-C4' energy: -19.664
flat angles C4'-P-C4' energy: -16.058
flat angles P-C4'-P energy: -13.005
tors. eta vs tors. theta energy: -16.659
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -226.010549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.010549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.010549 (E_RNA)
where:
Base-Base interactions energy: -153.684
where: short stacking energy: -64.181
Base-Backbone interact. energy: -0.081
local terms energy: -73.244387
where:
bonds (distance) C4'-P energy: -11.201
bonds (distance) P-C4' energy: -15.342
flat angles C4'-P-C4' energy: -15.566
flat angles P-C4'-P energy: -13.933
tors. eta vs tors. theta energy: -17.202
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -201.716660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.716660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.721901 (E_RNA)
where:
Base-Base interactions energy: -133.586
where: short stacking energy: -53.444
Base-Backbone interact. energy: -1.388
local terms energy: -67.747508
where:
bonds (distance) C4'-P energy: -19.067
bonds (distance) P-C4' energy: -14.315
flat angles C4'-P-C4' energy: -13.455
flat angles P-C4'-P energy: -7.331
tors. eta vs tors. theta energy: -13.580
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: 5, replica: 5
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -196.812801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.812801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.966210 (E_RNA)
where:
Base-Base interactions energy: -129.677
where: short stacking energy: -54.054
Base-Backbone interact. energy: -1.304
local terms energy: -65.984569
where:
bonds (distance) C4'-P energy: -20.507
bonds (distance) P-C4' energy: -8.208
flat angles C4'-P-C4' energy: -13.880
flat angles P-C4'-P energy: -10.063
tors. eta vs tors. theta energy: -13.326
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -170.289832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.289832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.718559 (E_RNA)
where:
Base-Base interactions energy: -110.453
where: short stacking energy: -34.323
Base-Backbone interact. energy: -0.637
local terms energy: -59.627838
where:
bonds (distance) C4'-P energy: -13.440
bonds (distance) P-C4' energy: -18.346
flat angles C4'-P-C4' energy: -11.839
flat angles P-C4'-P energy: -9.750
tors. eta vs tors. theta energy: -6.253
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: 7
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -171.293133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.293133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.781072 (E_RNA)
where:
Base-Base interactions energy: -121.074
where: short stacking energy: -44.887
Base-Backbone interact. energy: -0.047
local terms energy: -55.684536
where:
bonds (distance) C4'-P energy: -11.370
bonds (distance) P-C4' energy: -10.822
flat angles C4'-P-C4' energy: -15.375
flat angles P-C4'-P energy: -9.695
tors. eta vs tors. theta energy: -8.422
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.025 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -115.720376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.720376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.294755 (E_RNA)
where:
Base-Base interactions energy: -66.519
where: short stacking energy: -30.777
Base-Backbone interact. energy: -1.598
local terms energy: -54.177275
where:
bonds (distance) C4'-P energy: -17.755
bonds (distance) P-C4' energy: -15.012
flat angles C4'-P-C4' energy: -13.696
flat angles P-C4'-P energy: -3.515
tors. eta vs tors. theta energy: -4.199
Dist. restrs. and SS energy: 6.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -224.828099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.828099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.284973 (E_RNA)
where:
Base-Base interactions energy: -142.590
where: short stacking energy: -56.506
Base-Backbone interact. energy: -1.336
local terms energy: -81.359645
where:
bonds (distance) C4'-P energy: -15.535
bonds (distance) P-C4' energy: -20.193
flat angles C4'-P-C4' energy: -19.023
flat angles P-C4'-P energy: -14.185
tors. eta vs tors. theta energy: -12.423
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: 2, replica: 8
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -230.029678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.029678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.713605 (E_RNA)
where:
Base-Base interactions energy: -147.785
where: short stacking energy: -58.334
Base-Backbone interact. energy: -0.248
local terms energy: -82.781984
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -19.897
flat angles C4'-P-C4' energy: -15.338
flat angles P-C4'-P energy: -12.979
tors. eta vs tors. theta energy: -17.683
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -216.700693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.700693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.029490 (E_RNA)
where:
Base-Base interactions energy: -134.119
where: short stacking energy: -56.047
Base-Backbone interact. energy: -0.109
local terms energy: -82.801840
where:
bonds (distance) C4'-P energy: -17.328
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -16.356
flat angles P-C4'-P energy: -13.518
tors. eta vs tors. theta energy: -17.838
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: 5
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -213.391621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.391621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.725241 (E_RNA)
where:
Base-Base interactions energy: -141.073
where: short stacking energy: -55.378
Base-Backbone interact. energy: -0.145
local terms energy: -72.507131
where:
bonds (distance) C4'-P energy: -14.202
bonds (distance) P-C4' energy: -19.527
flat angles C4'-P-C4' energy: -12.648
flat angles P-C4'-P energy: -11.583
tors. eta vs tors. theta energy: -14.548
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: 4
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -198.633945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.633945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.739062 (E_RNA)
where:
Base-Base interactions energy: -128.535
where: short stacking energy: -48.188
Base-Backbone interact. energy: -1.459
local terms energy: -68.744634
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -19.507
flat angles C4'-P-C4' energy: -8.348
flat angles P-C4'-P energy: -8.972
tors. eta vs tors. theta energy: -15.823
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -181.920940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.920940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.199048 (E_RNA)
where:
Base-Base interactions energy: -125.031
where: short stacking energy: -45.272
Base-Backbone interact. energy: -0.623
local terms energy: -58.531027
where:
bonds (distance) C4'-P energy: -14.663
bonds (distance) P-C4' energy: -17.517
flat angles C4'-P-C4' energy: -13.989
flat angles P-C4'-P energy: -3.943
tors. eta vs tors. theta energy: -8.418
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -154.396889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.396889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.336063 (E_RNA)
where:
Base-Base interactions energy: -100.012
where: short stacking energy: -34.905
Base-Backbone interact. energy: -1.195
local terms energy: -54.128350
where:
bonds (distance) C4'-P energy: -15.329
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -9.814
flat angles P-C4'-P energy: -9.137
tors. eta vs tors. theta energy: -1.716
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -123.769897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.769897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.536477 (E_RNA)
where:
Base-Base interactions energy: -82.282
where: short stacking energy: -28.214
Base-Backbone interact. energy: -0.563
local terms energy: -46.690989
where:
bonds (distance) C4'-P energy: -8.623
bonds (distance) P-C4' energy: -11.535
flat angles C4'-P-C4' energy: -15.302
flat angles P-C4'-P energy: -5.524
tors. eta vs tors. theta energy: -5.707
Dist. restrs. and SS energy: 5.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -223.455274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.455274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.783891 (E_RNA)
where:
Base-Base interactions energy: -147.927
where: short stacking energy: -59.472
Base-Backbone interact. energy: -0.462
local terms energy: -75.921885
where:
bonds (distance) C4'-P energy: -10.525
bonds (distance) P-C4' energy: -16.817
flat angles C4'-P-C4' energy: -19.134
flat angles P-C4'-P energy: -11.013
tors. eta vs tors. theta energy: -18.433
Dist. restrs. and SS energy: 0.329 (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: 1
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -210.922347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.922347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.630391 (E_RNA)
where:
Base-Base interactions energy: -134.594
where: short stacking energy: -45.131
Base-Backbone interact. energy: -0.354
local terms energy: -77.501591
where:
bonds (distance) C4'-P energy: -15.205
bonds (distance) P-C4' energy: -18.082
flat angles C4'-P-C4' energy: -20.676
flat angles P-C4'-P energy: -11.407
tors. eta vs tors. theta energy: -12.131
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -204.047684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.047684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.147178 (E_RNA)
where:
Base-Base interactions energy: -136.586
where: short stacking energy: -47.259
Base-Backbone interact. energy: -1.494
local terms energy: -66.067127
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -13.829
flat angles C4'-P-C4' energy: -16.826
flat angles P-C4'-P energy: -7.282
tors. eta vs tors. theta energy: -12.267
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -216.913940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.913940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.161615 (E_RNA)
where:
Base-Base interactions energy: -143.730
where: short stacking energy: -65.590
Base-Backbone interact. energy: -0.285
local terms energy: -73.312348
where:
bonds (distance) C4'-P energy: -16.032
bonds (distance) P-C4' energy: -15.928
flat angles C4'-P-C4' energy: -17.388
flat angles P-C4'-P energy: -10.250
tors. eta vs tors. theta energy: -13.715
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -191.813293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.813293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.105494 (E_RNA)
where:
Base-Base interactions energy: -125.979
where: short stacking energy: -45.152
Base-Backbone interact. energy: 1.090
local terms energy: -67.216592
where:
bonds (distance) C4'-P energy: -11.995
bonds (distance) P-C4' energy: -16.309
flat angles C4'-P-C4' energy: -13.701
flat angles P-C4'-P energy: -12.200
tors. eta vs tors. theta energy: -13.012
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: 6, replica: 7
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -167.048301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.048301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.548954 (E_RNA)
where:
Base-Base interactions energy: -102.649
where: short stacking energy: -33.573
Base-Backbone interact. energy: -0.884
local terms energy: -69.015916
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -18.218
flat angles C4'-P-C4' energy: -17.135
flat angles P-C4'-P energy: -10.748
tors. eta vs tors. theta energy: -5.773
Dist. restrs. and SS energy: 5.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -161.021234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.021234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.542355 (E_RNA)
where:
Base-Base interactions energy: -111.898
where: short stacking energy: -41.478
Base-Backbone interact. energy: -1.023
local terms energy: -51.621550
where:
bonds (distance) C4'-P energy: -9.929
bonds (distance) P-C4' energy: -14.281
flat angles C4'-P-C4' energy: -14.789
flat angles P-C4'-P energy: -6.791
tors. eta vs tors. theta energy: -5.830
Dist. restrs. and SS energy: 3.521 (S_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: 170
Temperature: 1.350000
Total energy: -131.937824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.937824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.827088 (E_RNA)
where:
Base-Base interactions energy: -85.907
where: short stacking energy: -29.925
Base-Backbone interact. energy: -0.693
local terms energy: -54.732112
where:
bonds (distance) C4'-P energy: -12.059
bonds (distance) P-C4' energy: -11.991
flat angles C4'-P-C4' energy: -14.698
flat angles P-C4'-P energy: -8.664
tors. eta vs tors. theta energy: -7.321
Dist. restrs. and SS energy: 7.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -235.458529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.458529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.616706 (E_RNA)
where:
Base-Base interactions energy: -153.148
where: short stacking energy: -65.558
Base-Backbone interact. energy: -0.909
local terms energy: -82.632020
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -17.486
flat angles P-C4'-P energy: -12.062
tors. eta vs tors. theta energy: -16.970
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -213.797120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.797120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.089960 (E_RNA)
where:
Base-Base interactions energy: -137.190
where: short stacking energy: -52.162
Base-Backbone interact. energy: -0.549
local terms energy: -76.350442
where:
bonds (distance) C4'-P energy: -16.244
bonds (distance) P-C4' energy: -20.035
flat angles C4'-P-C4' energy: -18.121
flat angles P-C4'-P energy: -11.787
tors. eta vs tors. theta energy: -10.163
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -211.209342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.209342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.573404 (E_RNA)
where:
Base-Base interactions energy: -137.370
where: short stacking energy: -56.177
Base-Backbone interact. energy: 0.270
local terms energy: -74.472790
where:
bonds (distance) C4'-P energy: -18.670
bonds (distance) P-C4' energy: -19.488
flat angles C4'-P-C4' energy: -12.233
flat angles P-C4'-P energy: -14.622
tors. eta vs tors. theta energy: -9.459
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: 4, replica: 6
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -222.089020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.089020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.207352 (E_RNA)
where:
Base-Base interactions energy: -150.320
where: short stacking energy: -67.697
Base-Backbone interact. energy: -0.121
local terms energy: -72.350653
where:
bonds (distance) C4'-P energy: -12.463
bonds (distance) P-C4' energy: -14.601
flat angles C4'-P-C4' energy: -17.136
flat angles P-C4'-P energy: -10.893
tors. eta vs tors. theta energy: -17.257
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -197.249452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.249452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.570669 (E_RNA)
where:
Base-Base interactions energy: -131.373
where: short stacking energy: -50.576
Base-Backbone interact. energy: -0.416
local terms energy: -65.781704
where:
bonds (distance) C4'-P energy: -9.086
bonds (distance) P-C4' energy: -16.484
flat angles C4'-P-C4' energy: -16.341
flat angles P-C4'-P energy: -10.183
tors. eta vs tors. theta energy: -13.687
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -171.997781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.997781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.893585 (E_RNA)
where:
Base-Base interactions energy: -108.277
where: short stacking energy: -36.123
Base-Backbone interact. energy: -0.153
local terms energy: -66.446885
where:
bonds (distance) C4'-P energy: -17.766
bonds (distance) P-C4' energy: -12.456
flat angles C4'-P-C4' energy: -17.664
flat angles P-C4'-P energy: -10.523
tors. eta vs tors. theta energy: -8.039
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -170.928656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.928656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.154461 (E_RNA)
where:
Base-Base interactions energy: -119.265
where: short stacking energy: -44.400
Base-Backbone interact. energy: -0.677
local terms energy: -52.211964
where:
bonds (distance) C4'-P energy: -8.244
bonds (distance) P-C4' energy: -11.082
flat angles C4'-P-C4' energy: -15.351
flat angles P-C4'-P energy: -6.981
tors. eta vs tors. theta energy: -10.553
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -144.655392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.655392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.639727 (E_RNA)
where:
Base-Base interactions energy: -93.847
where: short stacking energy: -32.170
Base-Backbone interact. energy: -0.069
local terms energy: -54.724193
where:
bonds (distance) C4'-P energy: -12.579
bonds (distance) P-C4' energy: -19.306
flat angles C4'-P-C4' energy: -11.054
flat angles P-C4'-P energy: -10.216
tors. eta vs tors. theta energy: -1.570
Dist. restrs. and SS energy: 3.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -228.758731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.758731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.892201 (E_RNA)
where:
Base-Base interactions energy: -148.720
where: short stacking energy: -59.995
Base-Backbone interact. energy: -0.567
local terms energy: -81.398442
where:
bonds (distance) C4'-P energy: -17.816
bonds (distance) P-C4' energy: -19.470
flat angles C4'-P-C4' energy: -14.373
flat angles P-C4'-P energy: -14.717
tors. eta vs tors. theta energy: -15.022
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -213.103256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.103256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.270990 (E_RNA)
where:
Base-Base interactions energy: -137.550
where: short stacking energy: -46.991
Base-Backbone interact. energy: -1.292
local terms energy: -74.428402
where:
bonds (distance) C4'-P energy: -15.145
bonds (distance) P-C4' energy: -19.996
flat angles C4'-P-C4' energy: -17.574
flat angles P-C4'-P energy: -9.283
tors. eta vs tors. theta energy: -12.431
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -216.431729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.431729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.770445 (E_RNA)
where:
Base-Base interactions energy: -145.595
where: short stacking energy: -60.975
Base-Backbone interact. energy: -0.705
local terms energy: -71.220488
where:
bonds (distance) C4'-P energy: -17.663
bonds (distance) P-C4' energy: -14.775
flat angles C4'-P-C4' energy: -16.357
flat angles P-C4'-P energy: -7.157
tors. eta vs tors. theta energy: -15.268
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -197.673975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.673975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.402838 (E_RNA)
where:
Base-Base interactions energy: -136.595
where: short stacking energy: -53.674
Base-Backbone interact. energy: -0.677
local terms energy: -61.185872
where:
bonds (distance) C4'-P energy: -15.518
bonds (distance) P-C4' energy: -17.867
flat angles C4'-P-C4' energy: -9.075
flat angles P-C4'-P energy: -8.495
tors. eta vs tors. theta energy: -10.230
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -200.380301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.380301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.409593 (E_RNA)
where:
Base-Base interactions energy: -146.891
where: short stacking energy: -54.698
Base-Backbone interact. energy: -0.889
local terms energy: -52.824132
where:
bonds (distance) C4'-P energy: -11.009
bonds (distance) P-C4' energy: -9.683
flat angles C4'-P-C4' energy: -9.950
flat angles P-C4'-P energy: -9.840
tors. eta vs tors. theta energy: -12.342
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -179.322380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.322380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.648186 (E_RNA)
where:
Base-Base interactions energy: -119.008
where: short stacking energy: -43.532
Base-Backbone interact. energy: -1.982
local terms energy: -62.452800
where:
bonds (distance) C4'-P energy: -15.768
bonds (distance) P-C4' energy: -16.333
flat angles C4'-P-C4' energy: -13.238
flat angles P-C4'-P energy: -5.411
tors. eta vs tors. theta energy: -11.704
Dist. restrs. and SS energy: 2.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -154.589064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.589064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.675017 (E_RNA)
where:
Base-Base interactions energy: -98.255
where: short stacking energy: -33.264
Base-Backbone interact. energy: -0.283
local terms energy: -59.624662
where:
bonds (distance) C4'-P energy: -13.972
bonds (distance) P-C4' energy: -14.070
flat angles C4'-P-C4' energy: -15.884
flat angles P-C4'-P energy: -8.647
tors. eta vs tors. theta energy: -7.053
Dist. restrs. and SS energy: 3.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -153.612299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.612299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.227183 (E_RNA)
where:
Base-Base interactions energy: -102.736
where: short stacking energy: -40.929
Base-Backbone interact. energy: 2.335
local terms energy: -56.826908
where:
bonds (distance) C4'-P energy: -15.975
bonds (distance) P-C4' energy: -11.386
flat angles C4'-P-C4' energy: -13.604
flat angles P-C4'-P energy: -6.986
tors. eta vs tors. theta energy: -8.875
Dist. restrs. and SS energy: 3.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -216.440162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.440162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.543251 (E_RNA)
where:
Base-Base interactions energy: -145.622
where: short stacking energy: -59.887
Base-Backbone interact. energy: -0.608
local terms energy: -71.564277
where:
bonds (distance) C4'-P energy: -16.121
bonds (distance) P-C4' energy: -15.682
flat angles C4'-P-C4' energy: -17.359
flat angles P-C4'-P energy: -7.271
tors. eta vs tors. theta energy: -15.132
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -228.504781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.504781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.682064 (E_RNA)
where:
Base-Base interactions energy: -152.874
where: short stacking energy: -66.683
Base-Backbone interact. energy: -0.229
local terms energy: -76.238374
where:
bonds (distance) C4'-P energy: -10.865
bonds (distance) P-C4' energy: -19.569
flat angles C4'-P-C4' energy: -18.435
flat angles P-C4'-P energy: -11.466
tors. eta vs tors. theta energy: -15.903
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -208.536739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.536739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.046954 (E_RNA)
where:
Base-Base interactions energy: -139.113
where: short stacking energy: -58.014
Base-Backbone interact. energy: 0.508
local terms energy: -70.442353
where:
bonds (distance) C4'-P energy: -13.079
bonds (distance) P-C4' energy: -16.967
flat angles C4'-P-C4' energy: -16.436
flat angles P-C4'-P energy: -9.502
tors. eta vs tors. theta energy: -14.458
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: 4
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -198.085927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.085927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.180937 (E_RNA)
where:
Base-Base interactions energy: -127.359
where: short stacking energy: -48.951
Base-Backbone interact. energy: -1.457
local terms energy: -69.364521
where:
bonds (distance) C4'-P energy: -14.273
bonds (distance) P-C4' energy: -15.506
flat angles C4'-P-C4' energy: -15.810
flat angles P-C4'-P energy: -13.921
tors. eta vs tors. theta energy: -9.855
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -196.102581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.102581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.357636 (E_RNA)
where:
Base-Base interactions energy: -130.378
where: short stacking energy: -50.473
Base-Backbone interact. energy: -0.792
local terms energy: -65.187975
where:
bonds (distance) C4'-P energy: -15.230
bonds (distance) P-C4' energy: -16.381
flat angles C4'-P-C4' energy: -14.378
flat angles P-C4'-P energy: -7.074
tors. eta vs tors. theta energy: -12.125
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -172.653780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.653780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.524060 (E_RNA)
where:
Base-Base interactions energy: -114.556
where: short stacking energy: -42.252
Base-Backbone interact. energy: -0.720
local terms energy: -58.247966
where:
bonds (distance) C4'-P energy: -14.401
bonds (distance) P-C4' energy: -9.917
flat angles C4'-P-C4' energy: -13.398
flat angles P-C4'-P energy: -9.225
tors. eta vs tors. theta energy: -11.306
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -133.699184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.699184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.766188 (E_RNA)
where:
Base-Base interactions energy: -80.625
where: short stacking energy: -32.217
Base-Backbone interact. energy: -0.595
local terms energy: -54.546975
where:
bonds (distance) C4'-P energy: -14.628
bonds (distance) P-C4' energy: -14.279
flat angles C4'-P-C4' energy: -14.661
flat angles P-C4'-P energy: -3.077
tors. eta vs tors. theta energy: -7.901
Dist. restrs. and SS energy: 2.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -141.222423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.222423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.278396 (E_RNA)
where:
Base-Base interactions energy: -91.065
where: short stacking energy: -32.795
Base-Backbone interact. energy: -0.510
local terms energy: -53.703475
where:
bonds (distance) C4'-P energy: -15.681
bonds (distance) P-C4' energy: -15.102
flat angles C4'-P-C4' energy: -14.791
flat angles P-C4'-P energy: -5.289
tors. eta vs tors. theta energy: -2.841
Dist. restrs. and SS energy: 4.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -214.101313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.101313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.304291 (E_RNA)
where:
Base-Base interactions energy: -139.481
where: short stacking energy: -53.295
Base-Backbone interact. energy: -0.493
local terms energy: -74.366895
where:
bonds (distance) C4'-P energy: -13.750
bonds (distance) P-C4' energy: -20.874
flat angles C4'-P-C4' energy: -14.216
flat angles P-C4'-P energy: -14.559
tors. eta vs tors. theta energy: -10.968
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -221.599053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.599053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.552180 (E_RNA)
where:
Base-Base interactions energy: -145.483
where: short stacking energy: -62.091
Base-Backbone interact. energy: -0.547
local terms energy: -81.243850
where:
bonds (distance) C4'-P energy: -16.829
bonds (distance) P-C4' energy: -15.549
flat angles C4'-P-C4' energy: -15.834
flat angles P-C4'-P energy: -13.760
tors. eta vs tors. theta energy: -19.272
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.721 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -198.797140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.797140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.983414 (E_RNA)
where:
Base-Base interactions energy: -135.104
where: short stacking energy: -50.193
Base-Backbone interact. energy: -0.721
local terms energy: -63.636913
where:
bonds (distance) C4'-P energy: -14.538
bonds (distance) P-C4' energy: -14.162
flat angles C4'-P-C4' energy: -13.188
flat angles P-C4'-P energy: -8.064
tors. eta vs tors. theta energy: -13.685
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -206.490855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.490855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.923894 (E_RNA)
where:
Base-Base interactions energy: -129.232
where: short stacking energy: -48.776
Base-Backbone interact. energy: -0.780
local terms energy: -76.911708
where:
bonds (distance) C4'-P energy: -16.882
bonds (distance) P-C4' energy: -21.750
flat angles C4'-P-C4' energy: -13.771
flat angles P-C4'-P energy: -10.098
tors. eta vs tors. theta energy: -14.410
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -202.831402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.831402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.192451 (E_RNA)
where:
Base-Base interactions energy: -135.357
where: short stacking energy: -60.752
Base-Backbone interact. energy: -0.686
local terms energy: -68.224436
where:
bonds (distance) C4'-P energy: -11.349
bonds (distance) P-C4' energy: -16.739
flat angles C4'-P-C4' energy: -16.462
flat angles P-C4'-P energy: -11.953
tors. eta vs tors. theta energy: -11.721
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -167.673006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.673006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.468811 (E_RNA)
where:
Base-Base interactions energy: -109.970
where: short stacking energy: -36.337
Base-Backbone interact. energy: 0.344
local terms energy: -58.842541
where:
bonds (distance) C4'-P energy: -12.904
bonds (distance) P-C4' energy: -14.443
flat angles C4'-P-C4' energy: -14.291
flat angles P-C4'-P energy: -8.734
tors. eta vs tors. theta energy: -8.471
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -140.549863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.549863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.622323 (E_RNA)
where:
Base-Base interactions energy: -93.762
where: short stacking energy: -26.665
Base-Backbone interact. energy: -0.401
local terms energy: -51.459154
where:
bonds (distance) C4'-P energy: -14.003
bonds (distance) P-C4' energy: -13.189
flat angles C4'-P-C4' energy: -7.995
flat angles P-C4'-P energy: -7.274
tors. eta vs tors. theta energy: -8.998
Dist. restrs. and SS energy: 5.072 (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: 2
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -131.181680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.181680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.231412 (E_RNA)
where:
Base-Base interactions energy: -83.236
where: short stacking energy: -32.811
Base-Backbone interact. energy: -0.756
local terms energy: -54.239889
where:
bonds (distance) C4'-P energy: -13.254
bonds (distance) P-C4' energy: -14.466
flat angles C4'-P-C4' energy: -16.143
flat angles P-C4'-P energy: -7.233
tors. eta vs tors. theta energy: -3.143
Dist. restrs. and SS energy: 7.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -223.923435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.923435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.993796 (E_RNA)
where:
Base-Base interactions energy: -147.030
where: short stacking energy: -62.720
Base-Backbone interact. energy: -0.236
local terms energy: -78.904122
where:
bonds (distance) C4'-P energy: -16.491
bonds (distance) P-C4' energy: -16.039
flat angles C4'-P-C4' energy: -15.924
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -16.727
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -205.860510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.860510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.910093 (E_RNA)
where:
Base-Base interactions energy: -136.036
where: short stacking energy: -54.094
Base-Backbone interact. energy: -0.956
local terms energy: -68.917391
where:
bonds (distance) C4'-P energy: -15.888
bonds (distance) P-C4' energy: -17.358
flat angles C4'-P-C4' energy: -8.636
flat angles P-C4'-P energy: -12.649
tors. eta vs tors. theta energy: -14.387
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -210.282031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.282031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.309974 (E_RNA)
where:
Base-Base interactions energy: -131.759
where: short stacking energy: -52.414
Base-Backbone interact. energy: 0.262
local terms energy: -80.786314
where:
bonds (distance) C4'-P energy: -12.882
bonds (distance) P-C4' energy: -20.003
flat angles C4'-P-C4' energy: -19.667
flat angles P-C4'-P energy: -12.175
tors. eta vs tors. theta energy: -16.059
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -197.464813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.464813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.141522 (E_RNA)
where:
Base-Base interactions energy: -129.835
where: short stacking energy: -51.445
Base-Backbone interact. energy: -0.731
local terms energy: -71.274646
where:
bonds (distance) C4'-P energy: -19.832
bonds (distance) P-C4' energy: -18.196
flat angles C4'-P-C4' energy: -14.279
flat angles P-C4'-P energy: -9.368
tors. eta vs tors. theta energy: -9.599
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.700 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -193.543647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.543647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.705131 (E_RNA)
where:
Base-Base interactions energy: -138.120
where: short stacking energy: -50.516
Base-Backbone interact. energy: -0.645
local terms energy: -55.939999
where:
bonds (distance) C4'-P energy: -11.123
bonds (distance) P-C4' energy: -14.593
flat angles C4'-P-C4' energy: -3.585
flat angles P-C4'-P energy: -10.289
tors. eta vs tors. theta energy: -16.350
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -149.735133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.735133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.893405 (E_RNA)
where:
Base-Base interactions energy: -99.993
where: short stacking energy: -39.966
Base-Backbone interact. energy: -0.995
local terms energy: -51.905876
where:
bonds (distance) C4'-P energy: -13.299
bonds (distance) P-C4' energy: -17.314
flat angles C4'-P-C4' energy: -9.914
flat angles P-C4'-P energy: -4.427
tors. eta vs tors. theta energy: -6.953
Dist. restrs. and SS energy: 3.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -164.496763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.496763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.451861 (E_RNA)
where:
Base-Base interactions energy: -112.404
where: short stacking energy: -35.500
Base-Backbone interact. energy: -0.957
local terms energy: -53.667452
where:
bonds (distance) C4'-P energy: -7.905
bonds (distance) P-C4' energy: -10.021
flat angles C4'-P-C4' energy: -15.235
flat angles P-C4'-P energy: -9.651
tors. eta vs tors. theta energy: -10.855
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -137.454674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.454674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.270488 (E_RNA)
where:
Base-Base interactions energy: -87.215
where: short stacking energy: -25.860
Base-Backbone interact. energy: -0.668
local terms energy: -51.387015
where:
bonds (distance) C4'-P energy: -16.021
bonds (distance) P-C4' energy: -14.608
flat angles C4'-P-C4' energy: -10.832
flat angles P-C4'-P energy: -8.392
tors. eta vs tors. theta energy: -1.535
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -225.041913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.041913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.404419 (E_RNA)
where:
Base-Base interactions energy: -150.949
where: short stacking energy: -67.195
Base-Backbone interact. energy: -0.160
local terms energy: -74.295469
where:
bonds (distance) C4'-P energy: -10.281
bonds (distance) P-C4' energy: -16.737
flat angles C4'-P-C4' energy: -15.224
flat angles P-C4'-P energy: -14.226
tors. eta vs tors. theta energy: -17.827
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: 4
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -211.201354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.201354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.217223 (E_RNA)
where:
Base-Base interactions energy: -136.713
where: short stacking energy: -53.261
Base-Backbone interact. energy: 0.027
local terms energy: -74.531224
where:
bonds (distance) C4'-P energy: -12.493
bonds (distance) P-C4' energy: -17.279
flat angles C4'-P-C4' energy: -19.312
flat angles P-C4'-P energy: -12.179
tors. eta vs tors. theta energy: -13.268
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -211.414101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.414101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.521324 (E_RNA)
where:
Base-Base interactions energy: -136.795
where: short stacking energy: -49.900
Base-Backbone interact. energy: -0.597
local terms energy: -74.129055
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -16.792
flat angles C4'-P-C4' energy: -9.131
flat angles P-C4'-P energy: -14.389
tors. eta vs tors. theta energy: -13.975
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -194.277100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.277100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.449055 (E_RNA)
where:
Base-Base interactions energy: -132.659
where: short stacking energy: -46.728
Base-Backbone interact. energy: -0.423
local terms energy: -61.896210
where:
bonds (distance) C4'-P energy: -13.609
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -11.802
flat angles P-C4'-P energy: -9.431
tors. eta vs tors. theta energy: -8.472
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -196.727021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.727021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.287850 (E_RNA)
where:
Base-Base interactions energy: -123.873
where: short stacking energy: -48.089
Base-Backbone interact. energy: -0.923
local terms energy: -72.491636
where:
bonds (distance) C4'-P energy: -17.841
bonds (distance) P-C4' energy: -15.793
flat angles C4'-P-C4' energy: -10.452
flat angles P-C4'-P energy: -9.737
tors. eta vs tors. theta energy: -18.668
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: 6, replica: 3
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -130.474582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.474582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.357220 (E_RNA)
where:
Base-Base interactions energy: -75.322
where: short stacking energy: -20.646
Base-Backbone interact. energy: -0.517
local terms energy: -59.517348
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -8.572
flat angles P-C4'-P energy: -13.359
tors. eta vs tors. theta energy: -1.858
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: 7, replica: 7
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -153.343757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.343757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.545509 (E_RNA)
where:
Base-Base interactions energy: -113.384
where: short stacking energy: -39.014
Base-Backbone interact. energy: -1.396
local terms energy: -43.021755
where:
bonds (distance) C4'-P energy: -17.622
bonds (distance) P-C4' energy: -6.086
flat angles C4'-P-C4' energy: -8.240
flat angles P-C4'-P energy: -4.765
tors. eta vs tors. theta energy: -6.308
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -153.903583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.903583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.965214 (E_RNA)
where:
Base-Base interactions energy: -108.504
where: short stacking energy: -39.944
Base-Backbone interact. energy: -0.078
local terms energy: -49.382665
where:
bonds (distance) C4'-P energy: -13.142
bonds (distance) P-C4' energy: -16.952
flat angles C4'-P-C4' energy: -7.529
flat angles P-C4'-P energy: -6.817
tors. eta vs tors. theta energy: -4.942
Dist. restrs. and SS energy: 4.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -225.944369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.944369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.975373 (E_RNA)
where:
Base-Base interactions energy: -147.614
where: short stacking energy: -60.894
Base-Backbone interact. energy: -0.235
local terms energy: -78.126519
where:
bonds (distance) C4'-P energy: -16.427
bonds (distance) P-C4' energy: -17.892
flat angles C4'-P-C4' energy: -17.344
flat angles P-C4'-P energy: -10.935
tors. eta vs tors. theta energy: -15.529
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -221.685744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.685744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.718371 (E_RNA)
where:
Base-Base interactions energy: -148.828
where: short stacking energy: -56.699
Base-Backbone interact. energy: -1.135
local terms energy: -71.755234
where:
bonds (distance) C4'-P energy: -7.148
bonds (distance) P-C4' energy: -19.707
flat angles C4'-P-C4' energy: -18.866
flat angles P-C4'-P energy: -11.565
tors. eta vs tors. theta energy: -14.470
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: 4
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -197.608081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.608081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.941866 (E_RNA)
where:
Base-Base interactions energy: -122.048
where: short stacking energy: -43.352
Base-Backbone interact. energy: -0.442
local terms energy: -75.451681
where:
bonds (distance) C4'-P energy: -17.966
bonds (distance) P-C4' energy: -16.591
flat angles C4'-P-C4' energy: -15.354
flat angles P-C4'-P energy: -13.441
tors. eta vs tors. theta energy: -12.101
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: 5
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -197.947140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.947140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.137448 (E_RNA)
where:
Base-Base interactions energy: -127.362
where: short stacking energy: -52.454
Base-Backbone interact. energy: -1.002
local terms energy: -69.773546
where:
bonds (distance) C4'-P energy: -16.608
bonds (distance) P-C4' energy: -16.018
flat angles C4'-P-C4' energy: -17.968
flat angles P-C4'-P energy: -6.743
tors. eta vs tors. theta energy: -12.436
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -181.206327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.206327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.815110 (E_RNA)
where:
Base-Base interactions energy: -122.587
where: short stacking energy: -37.321
Base-Backbone interact. energy: 0.519
local terms energy: -62.155502
where:
bonds (distance) C4'-P energy: -17.095
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -11.638
flat angles P-C4'-P energy: -8.081
tors. eta vs tors. theta energy: -7.836
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -176.119419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.119419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.835002 (E_RNA)
where:
Base-Base interactions energy: -123.339
where: short stacking energy: -42.204
Base-Backbone interact. energy: -1.405
local terms energy: -56.090895
where:
bonds (distance) C4'-P energy: -13.095
bonds (distance) P-C4' energy: -14.571
flat angles C4'-P-C4' energy: -13.734
flat angles P-C4'-P energy: -6.342
tors. eta vs tors. theta energy: -8.349
Dist. restrs. and SS energy: 4.716 (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: 3
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -99.180567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.180567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.550559 (E_RNA)
where:
Base-Base interactions energy: -65.360
where: short stacking energy: -23.812
Base-Backbone interact. energy: -2.089
local terms energy: -38.101307
where:
bonds (distance) C4'-P energy: -10.431
bonds (distance) P-C4' energy: -18.536
flat angles C4'-P-C4' energy: -5.450
flat angles P-C4'-P energy: -4.236
tors. eta vs tors. theta energy: 0.552
Dist. restrs. and SS energy: 6.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -153.421673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.421673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.774862 (E_RNA)
where:
Base-Base interactions energy: -101.291
where: short stacking energy: -33.288
Base-Backbone interact. energy: -0.375
local terms energy: -52.109092
where:
bonds (distance) C4'-P energy: -5.532
bonds (distance) P-C4' energy: -14.740
flat angles C4'-P-C4' energy: -15.005
flat angles P-C4'-P energy: -7.157
tors. eta vs tors. theta energy: -9.674
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -228.396423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.396423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.845849 (E_RNA)
where:
Base-Base interactions energy: -149.214
where: short stacking energy: -64.639
Base-Backbone interact. energy: -0.234
local terms energy: -79.890958
where:
bonds (distance) C4'-P energy: -15.971
bonds (distance) P-C4' energy: -16.537
flat angles C4'-P-C4' energy: -18.950
flat angles P-C4'-P energy: -11.369
tors. eta vs tors. theta energy: -17.064
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -218.249125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.249125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.321929 (E_RNA)
where:
Base-Base interactions energy: -146.445
where: short stacking energy: -54.105
Base-Backbone interact. energy: 0.061
local terms energy: -71.973832
where:
bonds (distance) C4'-P energy: -17.389
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -14.713
flat angles P-C4'-P energy: -8.308
tors. eta vs tors. theta energy: -13.718
Dist. restrs. and SS energy: 0.073 (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: 5
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -202.796340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.796340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.081124 (E_RNA)
where:
Base-Base interactions energy: -130.431
where: short stacking energy: -50.695
Base-Backbone interact. energy: -0.748
local terms energy: -71.901555
where:
bonds (distance) C4'-P energy: -18.417
bonds (distance) P-C4' energy: -14.775
flat angles C4'-P-C4' energy: -14.551
flat angles P-C4'-P energy: -10.384
tors. eta vs tors. theta energy: -13.774
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: 4, replica: 4
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -201.127104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.127104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.557099 (E_RNA)
where:
Base-Base interactions energy: -139.064
where: short stacking energy: -46.944
Base-Backbone interact. energy: -0.828
local terms energy: -61.665030
where:
bonds (distance) C4'-P energy: -9.214
bonds (distance) P-C4' energy: -15.665
flat angles C4'-P-C4' energy: -14.766
flat angles P-C4'-P energy: -10.458
tors. eta vs tors. theta energy: -11.563
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: 7
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -195.431842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.431842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.925912 (E_RNA)
where:
Base-Base interactions energy: -137.909
where: short stacking energy: -54.369
Base-Backbone interact. energy: -0.345
local terms energy: -58.073628
where:
bonds (distance) C4'-P energy: -11.690
bonds (distance) P-C4' energy: -15.494
flat angles C4'-P-C4' energy: -9.255
flat angles P-C4'-P energy: -7.872
tors. eta vs tors. theta energy: -13.763
Dist. restrs. and SS energy: 0.494 (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: 1
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -159.924523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.924523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.898544 (E_RNA)
where:
Base-Base interactions energy: -103.581
where: short stacking energy: -40.728
Base-Backbone interact. energy: -0.478
local terms energy: -62.364179
where:
bonds (distance) C4'-P energy: -11.309
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -12.410
flat angles P-C4'-P energy: -9.785
tors. eta vs tors. theta energy: -10.095
Dist. restrs. and SS energy: 4.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -161.604939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.604939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.531482 (E_RNA)
where:
Base-Base interactions energy: -113.375
where: short stacking energy: -44.297
Base-Backbone interact. energy: -0.416
local terms energy: -49.933771
where:
bonds (distance) C4'-P energy: -8.340
bonds (distance) P-C4' energy: -13.700
flat angles C4'-P-C4' energy: -16.830
flat angles P-C4'-P energy: -4.921
tors. eta vs tors. theta energy: -6.143
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -104.157208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.157208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.411135 (E_RNA)
where:
Base-Base interactions energy: -71.141
where: short stacking energy: -21.230
Base-Backbone interact. energy: -0.915
local terms energy: -41.903820
where:
bonds (distance) C4'-P energy: -13.460
bonds (distance) P-C4' energy: -11.680
flat angles C4'-P-C4' energy: -5.368
flat angles P-C4'-P energy: -9.145
tors. eta vs tors. theta energy: -2.251
Dist. restrs. and SS energy: 9.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -235.250487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.250487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.442061 (E_RNA)
where:
Base-Base interactions energy: -151.679
where: short stacking energy: -61.548
Base-Backbone interact. energy: -0.081
local terms energy: -83.797138
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -16.529
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -13.903
tors. eta vs tors. theta energy: -18.894
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -221.783947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.783947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.029883 (E_RNA)
where:
Base-Base interactions energy: -140.545
where: short stacking energy: -54.292
Base-Backbone interact. energy: 0.509
local terms energy: -82.344200
where:
bonds (distance) C4'-P energy: -14.085
bonds (distance) P-C4' energy: -21.486
flat angles C4'-P-C4' energy: -16.047
flat angles P-C4'-P energy: -13.594
tors. eta vs tors. theta energy: -17.131
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -198.903884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.903884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.204781 (E_RNA)
where:
Base-Base interactions energy: -127.203
where: short stacking energy: -50.032
Base-Backbone interact. energy: -0.975
local terms energy: -72.026618
where:
bonds (distance) C4'-P energy: -13.303
bonds (distance) P-C4' energy: -19.410
flat angles C4'-P-C4' energy: -15.867
flat angles P-C4'-P energy: -13.810
tors. eta vs tors. theta energy: -9.637
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -205.623819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.623819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.207025 (E_RNA)
where:
Base-Base interactions energy: -135.200
where: short stacking energy: -52.926
Base-Backbone interact. energy: -2.659
local terms energy: -69.258966
where:
bonds (distance) C4'-P energy: -13.500
bonds (distance) P-C4' energy: -11.485
flat angles C4'-P-C4' energy: -16.935
flat angles P-C4'-P energy: -10.963
tors. eta vs tors. theta energy: -16.376
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -196.373985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.373985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.840816 (E_RNA)
where:
Base-Base interactions energy: -126.866
where: short stacking energy: -46.581
Base-Backbone interact. energy: -0.804
local terms energy: -69.170987
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -15.427
flat angles C4'-P-C4' energy: -16.834
flat angles P-C4'-P energy: -11.669
tors. eta vs tors. theta energy: -10.021
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: 2
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -195.512577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.512577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.156629 (E_RNA)
where:
Base-Base interactions energy: -133.046
where: short stacking energy: -59.743
Base-Backbone interact. energy: -0.276
local terms energy: -62.835110
where:
bonds (distance) C4'-P energy: -11.504
bonds (distance) P-C4' energy: -14.314
flat angles C4'-P-C4' energy: -14.230
flat angles P-C4'-P energy: -10.222
tors. eta vs tors. theta energy: -12.565
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: 7, replica: 1
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -144.877213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.877213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.753830 (E_RNA)
where:
Base-Base interactions energy: -93.613
where: short stacking energy: -28.836
Base-Backbone interact. energy: -0.505
local terms energy: -56.123416
where:
bonds (distance) C4'-P energy: -14.874
bonds (distance) P-C4' energy: -12.241
flat angles C4'-P-C4' energy: -10.451
flat angles P-C4'-P energy: -12.625
tors. eta vs tors. theta energy: -5.931
Dist. restrs. and SS energy: 3.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -115.408437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.408437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.440667 (E_RNA)
where:
Base-Base interactions energy: -70.267
where: short stacking energy: -23.721
Base-Backbone interact. energy: 1.839
local terms energy: -52.012504
where:
bonds (distance) C4'-P energy: -13.820
bonds (distance) P-C4' energy: -11.952
flat angles C4'-P-C4' energy: -15.703
flat angles P-C4'-P energy: -5.204
tors. eta vs tors. theta energy: -5.332
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: 8
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -227.185743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.185743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.223448 (E_RNA)
where:
Base-Base interactions energy: -149.136
where: short stacking energy: -51.802
Base-Backbone interact. energy: -0.492
local terms energy: -77.595934
where:
bonds (distance) C4'-P energy: -18.897
bonds (distance) P-C4' energy: -15.332
flat angles C4'-P-C4' energy: -17.841
flat angles P-C4'-P energy: -12.638
tors. eta vs tors. theta energy: -12.887
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: 2, replica: 6
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -234.913682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.913682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.933846 (E_RNA)
where:
Base-Base interactions energy: -156.993
where: short stacking energy: -65.347
Base-Backbone interact. energy: -0.333
local terms energy: -77.607955
where:
bonds (distance) C4'-P energy: -17.065
bonds (distance) P-C4' energy: -13.768
flat angles C4'-P-C4' energy: -14.292
flat angles P-C4'-P energy: -12.902
tors. eta vs tors. theta energy: -19.581
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: 7
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -205.547641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.547641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.814658 (E_RNA)
where:
Base-Base interactions energy: -136.804
where: short stacking energy: -45.095
Base-Backbone interact. energy: -1.634
local terms energy: -67.376987
where:
bonds (distance) C4'-P energy: -14.782
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -16.766
flat angles P-C4'-P energy: -9.793
tors. eta vs tors. theta energy: -8.221
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -196.656897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.656897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.101519 (E_RNA)
where:
Base-Base interactions energy: -131.660
where: short stacking energy: -52.222
Base-Backbone interact. energy: -0.826
local terms energy: -64.680397
where:
bonds (distance) C4'-P energy: -10.865
bonds (distance) P-C4' energy: -17.523
flat angles C4'-P-C4' energy: -12.104
flat angles P-C4'-P energy: -11.259
tors. eta vs tors. theta energy: -12.930
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -190.163133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.163133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.954898 (E_RNA)
where:
Base-Base interactions energy: -121.798
where: short stacking energy: -51.714
Base-Backbone interact. energy: 0.435
local terms energy: -70.671884
where:
bonds (distance) C4'-P energy: -10.982
bonds (distance) P-C4' energy: -20.005
flat angles C4'-P-C4' energy: -15.125
flat angles P-C4'-P energy: -11.111
tors. eta vs tors. theta energy: -13.449
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -195.309140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.309140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.571046 (E_RNA)
where:
Base-Base interactions energy: -129.173
where: short stacking energy: -43.486
Base-Backbone interact. energy: -0.711
local terms energy: -65.686689
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -16.506
flat angles C4'-P-C4' energy: -9.631
flat angles P-C4'-P energy: -10.507
tors. eta vs tors. theta energy: -10.182
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: 7, replica: 3
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -124.528719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.528719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.028332 (E_RNA)
where:
Base-Base interactions energy: -84.863
where: short stacking energy: -37.389
Base-Backbone interact. energy: 0.559
local terms energy: -46.724280
where:
bonds (distance) C4'-P energy: -8.648
bonds (distance) P-C4' energy: -10.439
flat angles C4'-P-C4' energy: -11.992
flat angles P-C4'-P energy: -11.231
tors. eta vs tors. theta energy: -4.414
Dist. restrs. and SS energy: 6.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -160.211524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.211524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.229627 (E_RNA)
where:
Base-Base interactions energy: -115.284
where: short stacking energy: -38.811
Base-Backbone interact. energy: -1.041
local terms energy: -48.731298
where:
bonds (distance) C4'-P energy: -14.277
bonds (distance) P-C4' energy: -17.452
flat angles C4'-P-C4' energy: -8.221
flat angles P-C4'-P energy: -0.922
tors. eta vs tors. theta energy: -7.859
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -218.679152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.679152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.745709 (E_RNA)
where:
Base-Base interactions energy: -138.674
where: short stacking energy: -52.001
Base-Backbone interact. energy: -0.502
local terms energy: -79.569904
where:
bonds (distance) C4'-P energy: -15.763
bonds (distance) P-C4' energy: -20.125
flat angles C4'-P-C4' energy: -15.202
flat angles P-C4'-P energy: -12.368
tors. eta vs tors. theta energy: -16.111
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -237.367346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.367346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.434317 (E_RNA)
where:
Base-Base interactions energy: -158.379
where: short stacking energy: -68.567
Base-Backbone interact. energy: -0.273
local terms energy: -79.593666
where:
bonds (distance) C4'-P energy: -11.555
bonds (distance) P-C4' energy: -16.289
flat angles C4'-P-C4' energy: -17.940
flat angles P-C4'-P energy: -13.903
tors. eta vs tors. theta energy: -19.907
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -197.268147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.268147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.573670 (E_RNA)
where:
Base-Base interactions energy: -130.571
where: short stacking energy: -52.200
Base-Backbone interact. energy: -0.268
local terms energy: -66.734203
where:
bonds (distance) C4'-P energy: -13.585
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -13.801
flat angles P-C4'-P energy: -10.493
tors. eta vs tors. theta energy: -9.758
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -197.765013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.765013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.951753 (E_RNA)
where:
Base-Base interactions energy: -129.336
where: short stacking energy: -46.109
Base-Backbone interact. energy: -0.451
local terms energy: -68.164585
where:
bonds (distance) C4'-P energy: -12.199
bonds (distance) P-C4' energy: -18.093
flat angles C4'-P-C4' energy: -11.917
flat angles P-C4'-P energy: -12.323
tors. eta vs tors. theta energy: -13.633
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: 5, replica: 2
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -204.170371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.170371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.824949 (E_RNA)
where:
Base-Base interactions energy: -137.053
where: short stacking energy: -56.790
Base-Backbone interact. energy: -0.768
local terms energy: -67.249748
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -16.323
flat angles C4'-P-C4' energy: -14.636
flat angles P-C4'-P energy: -14.139
tors. eta vs tors. theta energy: -13.926
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -184.290988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.290988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.320288 (E_RNA)
where:
Base-Base interactions energy: -123.656
where: short stacking energy: -42.628
Base-Backbone interact. energy: -0.220
local terms energy: -60.444462
where:
bonds (distance) C4'-P energy: -11.449
bonds (distance) P-C4' energy: -19.789
flat angles C4'-P-C4' energy: -10.787
flat angles P-C4'-P energy: -12.408
tors. eta vs tors. theta energy: -6.011
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: 7, replica: 3
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -133.252993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.252993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.147892 (E_RNA)
where:
Base-Base interactions energy: -91.061
where: short stacking energy: -32.710
Base-Backbone interact. energy: -0.785
local terms energy: -48.301295
where:
bonds (distance) C4'-P energy: -12.273
bonds (distance) P-C4' energy: -16.578
flat angles C4'-P-C4' energy: -13.242
flat angles P-C4'-P energy: -5.724
tors. eta vs tors. theta energy: -0.484
Dist. restrs. and SS energy: 6.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -158.525075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.525075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.937223 (E_RNA)
where:
Base-Base interactions energy: -101.330
where: short stacking energy: -36.091
Base-Backbone interact. energy: -0.380
local terms energy: -60.806133
where:
bonds (distance) C4'-P energy: -16.147
bonds (distance) P-C4' energy: -14.224
flat angles C4'-P-C4' energy: -11.682
flat angles P-C4'-P energy: -10.530
tors. eta vs tors. theta energy: -8.223
Dist. restrs. and SS energy: 2.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -243.561947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.561947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.905057 (E_RNA)
where:
Base-Base interactions energy: -156.354
where: short stacking energy: -70.747
Base-Backbone interact. energy: -0.156
local terms energy: -87.395411
where:
bonds (distance) C4'-P energy: -14.408
bonds (distance) P-C4' energy: -19.202
flat angles C4'-P-C4' energy: -17.298
flat angles P-C4'-P energy: -14.679
tors. eta vs tors. theta energy: -21.809
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: 8
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -216.214049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.214049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.258426 (E_RNA)
where:
Base-Base interactions energy: -139.920
where: short stacking energy: -48.276
Base-Backbone interact. energy: -0.657
local terms energy: -75.682218
where:
bonds (distance) C4'-P energy: -13.613
bonds (distance) P-C4' energy: -18.530
flat angles C4'-P-C4' energy: -16.737
flat angles P-C4'-P energy: -13.520
tors. eta vs tors. theta energy: -13.282
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -197.200389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.200389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.733872 (E_RNA)
where:
Base-Base interactions energy: -132.844
where: short stacking energy: -47.167
Base-Backbone interact. energy: -0.230
local terms energy: -64.659652
where:
bonds (distance) C4'-P energy: -15.288
bonds (distance) P-C4' energy: -14.252
flat angles C4'-P-C4' energy: -16.275
flat angles P-C4'-P energy: -8.367
tors. eta vs tors. theta energy: -10.478
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: 7
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -187.562839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.562839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.169816 (E_RNA)
where:
Base-Base interactions energy: -128.176
where: short stacking energy: -46.892
Base-Backbone interact. energy: -1.434
local terms energy: -58.559381
where:
bonds (distance) C4'-P energy: -17.406
bonds (distance) P-C4' energy: -12.885
flat angles C4'-P-C4' energy: -14.723
flat angles P-C4'-P energy: -1.517
tors. eta vs tors. theta energy: -12.028
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: 4
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -190.285872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.285872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.253860 (E_RNA)
where:
Base-Base interactions energy: -119.106
where: short stacking energy: -48.315
Base-Backbone interact. energy: -0.892
local terms energy: -71.292971
where:
bonds (distance) C4'-P energy: -16.751
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -16.413
flat angles P-C4'-P energy: -8.610
tors. eta vs tors. theta energy: -12.091
Dist. restrs. and SS energy: 0.968 (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: 2
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -161.677290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.677290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.815176 (E_RNA)
where:
Base-Base interactions energy: -103.525
where: short stacking energy: -33.581
Base-Backbone interact. energy: -0.622
local terms energy: -58.668185
where:
bonds (distance) C4'-P energy: -18.624
bonds (distance) P-C4' energy: -12.086
flat angles C4'-P-C4' energy: -12.849
flat angles P-C4'-P energy: -8.811
tors. eta vs tors. theta energy: -6.298
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: 7, replica: 1
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -185.090827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.090827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.471421 (E_RNA)
where:
Base-Base interactions energy: -123.401
where: short stacking energy: -47.993
Base-Backbone interact. energy: 2.469
local terms energy: -68.580751
where:
bonds (distance) C4'-P energy: -12.998
bonds (distance) P-C4' energy: -17.175
flat angles C4'-P-C4' energy: -16.990
flat angles P-C4'-P energy: -12.545
tors. eta vs tors. theta energy: -8.873
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.040 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -139.525463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.525463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.758210 (E_RNA)
where:
Base-Base interactions energy: -97.902
where: short stacking energy: -29.545
Base-Backbone interact. energy: 0.718
local terms energy: -43.574085
where:
bonds (distance) C4'-P energy: -14.732
bonds (distance) P-C4' energy: -8.053
flat angles C4'-P-C4' energy: -3.010
flat angles P-C4'-P energy: -9.666
tors. eta vs tors. theta energy: -8.113
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -237.537950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.537950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.062233 (E_RNA)
where:
Base-Base interactions energy: -161.729
where: short stacking energy: -69.242
Base-Backbone interact. energy: -0.136
local terms energy: -77.184527
where:
bonds (distance) C4'-P energy: -12.985
bonds (distance) P-C4' energy: -14.990
flat angles C4'-P-C4' energy: -15.114
flat angles P-C4'-P energy: -13.046
tors. eta vs tors. theta energy: -21.050
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -207.824813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.824813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.151082 (E_RNA)
where:
Base-Base interactions energy: -132.319
where: short stacking energy: -42.748
Base-Backbone interact. energy: -0.293
local terms energy: -75.859565
where:
bonds (distance) C4'-P energy: -17.764
bonds (distance) P-C4' energy: -14.655
flat angles C4'-P-C4' energy: -16.990
flat angles P-C4'-P energy: -12.832
tors. eta vs tors. theta energy: -13.619
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -200.056346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.056346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.269262 (E_RNA)
where:
Base-Base interactions energy: -131.052
where: short stacking energy: -53.421
Base-Backbone interact. energy: -0.758
local terms energy: -70.458794
where:
bonds (distance) C4'-P energy: -17.737
bonds (distance) P-C4' energy: -13.215
flat angles C4'-P-C4' energy: -16.579
flat angles P-C4'-P energy: -12.574
tors. eta vs tors. theta energy: -10.353
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -208.434942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.434942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.540744 (E_RNA)
where:
Base-Base interactions energy: -136.745
where: short stacking energy: -56.850
Base-Backbone interact. energy: -1.382
local terms energy: -70.413073
where:
bonds (distance) C4'-P energy: -15.852
bonds (distance) P-C4' energy: -13.051
flat angles C4'-P-C4' energy: -14.677
flat angles P-C4'-P energy: -9.830
tors. eta vs tors. theta energy: -17.003
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -182.897662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.897662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.913598 (E_RNA)
where:
Base-Base interactions energy: -121.767
where: short stacking energy: -47.233
Base-Backbone interact. energy: -0.619
local terms energy: -61.528332
where:
bonds (distance) C4'-P energy: -13.253
bonds (distance) P-C4' energy: -14.551
flat angles C4'-P-C4' energy: -18.195
flat angles P-C4'-P energy: -7.071
tors. eta vs tors. theta energy: -8.459
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -154.644747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.644747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.822194 (E_RNA)
where:
Base-Base interactions energy: -104.068
where: short stacking energy: -37.779
Base-Backbone interact. energy: 0.043
local terms energy: -53.396622
where:
bonds (distance) C4'-P energy: -14.034
bonds (distance) P-C4' energy: -14.843
flat angles C4'-P-C4' energy: -10.071
flat angles P-C4'-P energy: -10.165
tors. eta vs tors. theta energy: -4.283
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -178.239405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.239405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.273541 (E_RNA)
where:
Base-Base interactions energy: -121.889
where: short stacking energy: -48.331
Base-Backbone interact. energy: -0.517
local terms energy: -55.867833
where:
bonds (distance) C4'-P energy: -17.167
bonds (distance) P-C4' energy: -12.131
flat angles C4'-P-C4' energy: -12.039
flat angles P-C4'-P energy: -6.819
tors. eta vs tors. theta energy: -7.710
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -138.138588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.138588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.115525 (E_RNA)
where:
Base-Base interactions energy: -100.682
where: short stacking energy: -26.740
Base-Backbone interact. energy: -1.372
local terms energy: -40.060947
where:
bonds (distance) C4'-P energy: -17.477
bonds (distance) P-C4' energy: -4.218
flat angles C4'-P-C4' energy: -6.852
flat angles P-C4'-P energy: -10.617
tors. eta vs tors. theta energy: -0.897
Dist. restrs. and SS energy: 3.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -234.100416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.100416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.226595 (E_RNA)
where:
Base-Base interactions energy: -150.703
where: short stacking energy: -62.999
Base-Backbone interact. energy: -0.681
local terms energy: -83.030517
where:
bonds (distance) C4'-P energy: -18.152
bonds (distance) P-C4' energy: -21.782
flat angles C4'-P-C4' energy: -16.715
flat angles P-C4'-P energy: -9.887
tors. eta vs tors. theta energy: -16.495
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -238.730906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.730906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.871112 (E_RNA)
where:
Base-Base interactions energy: -161.478
where: short stacking energy: -68.521
Base-Backbone interact. energy: -0.160
local terms energy: -77.322967
where:
bonds (distance) C4'-P energy: -11.329
bonds (distance) P-C4' energy: -20.598
flat angles C4'-P-C4' energy: -18.236
flat angles P-C4'-P energy: -7.738
tors. eta vs tors. theta energy: -19.422
Dist. restrs. and SS energy: 0.140 (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: 7
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -195.469821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.469821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.117497 (E_RNA)
where:
Base-Base interactions energy: -128.458
where: short stacking energy: -47.027
Base-Backbone interact. energy: -1.026
local terms energy: -67.886930
where:
bonds (distance) C4'-P energy: -13.415
bonds (distance) P-C4' energy: -19.461
flat angles C4'-P-C4' energy: -15.567
flat angles P-C4'-P energy: -10.266
tors. eta vs tors. theta energy: -9.178
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -195.517283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.517283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.481236 (E_RNA)
where:
Base-Base interactions energy: -128.095
where: short stacking energy: -53.133
Base-Backbone interact. energy: -0.786
local terms energy: -68.599771
where:
bonds (distance) C4'-P energy: -10.365
bonds (distance) P-C4' energy: -16.651
flat angles C4'-P-C4' energy: -15.799
flat angles P-C4'-P energy: -13.298
tors. eta vs tors. theta energy: -12.488
Dist. restrs. and SS energy: 1.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -179.846446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.846446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.793342 (E_RNA)
where:
Base-Base interactions energy: -118.519
where: short stacking energy: -50.857
Base-Backbone interact. energy: -0.364
local terms energy: -66.522731
where:
bonds (distance) C4'-P energy: -16.268
bonds (distance) P-C4' energy: -15.990
flat angles C4'-P-C4' energy: -12.747
flat angles P-C4'-P energy: -10.351
tors. eta vs tors. theta energy: -11.167
Dist. restrs. and SS energy: 2.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -164.319358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.319358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.021390 (E_RNA)
where:
Base-Base interactions energy: -117.274
where: short stacking energy: -42.240
Base-Backbone interact. energy: -0.220
local terms energy: -49.526831
where:
bonds (distance) C4'-P energy: -10.935
bonds (distance) P-C4' energy: -11.715
flat angles C4'-P-C4' energy: -13.757
flat angles P-C4'-P energy: -0.956
tors. eta vs tors. theta energy: -12.164
Dist. restrs. and SS energy: 2.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -170.616889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.616889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.765058 (E_RNA)
where:
Base-Base interactions energy: -117.330
where: short stacking energy: -42.305
Base-Backbone interact. energy: -0.599
local terms energy: -55.836319
where:
bonds (distance) C4'-P energy: -11.421
bonds (distance) P-C4' energy: -12.849
flat angles C4'-P-C4' energy: -14.570
flat angles P-C4'-P energy: -7.700
tors. eta vs tors. theta energy: -9.296
Dist. restrs. and SS energy: 3.148 (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: 3
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -155.576988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.576988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.328190 (E_RNA)
where:
Base-Base interactions energy: -106.721
where: short stacking energy: -38.916
Base-Backbone interact. energy: -0.701
local terms energy: -50.906159
where:
bonds (distance) C4'-P energy: -11.817
bonds (distance) P-C4' energy: -11.572
flat angles C4'-P-C4' energy: -15.456
flat angles P-C4'-P energy: -9.812
tors. eta vs tors. theta energy: -2.249
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: 1, replica: 8
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -227.235090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.235090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.245505 (E_RNA)
where:
Base-Base interactions energy: -145.604
where: short stacking energy: -59.530
Base-Backbone interact. energy: -0.848
local terms energy: -80.793892
where:
bonds (distance) C4'-P energy: -18.819
bonds (distance) P-C4' energy: -20.198
flat angles C4'-P-C4' energy: -12.434
flat angles P-C4'-P energy: -13.096
tors. eta vs tors. theta energy: -16.247
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: 6
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -224.780442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.780442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.889309 (E_RNA)
where:
Base-Base interactions energy: -148.037
where: short stacking energy: -57.533
Base-Backbone interact. energy: -0.104
local terms energy: -76.748250
where:
bonds (distance) C4'-P energy: -14.922
bonds (distance) P-C4' energy: -18.931
flat angles C4'-P-C4' energy: -17.957
flat angles P-C4'-P energy: -10.115
tors. eta vs tors. theta energy: -14.823
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: 3, replica: 7
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -190.248920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.248920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.598729 (E_RNA)
where:
Base-Base interactions energy: -127.928
where: short stacking energy: -38.603
Base-Backbone interact. energy: -0.206
local terms energy: -63.464674
where:
bonds (distance) C4'-P energy: -15.629
bonds (distance) P-C4' energy: -16.738
flat angles C4'-P-C4' energy: -9.670
flat angles P-C4'-P energy: -12.398
tors. eta vs tors. theta energy: -9.029
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: 1
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -173.696021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.696021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.448757 (E_RNA)
where:
Base-Base interactions energy: -127.534
where: short stacking energy: -50.849
Base-Backbone interact. energy: -0.643
local terms energy: -48.695901
where:
bonds (distance) C4'-P energy: -15.146
bonds (distance) P-C4' energy: -5.024
flat angles C4'-P-C4' energy: -12.595
flat angles P-C4'-P energy: -9.329
tors. eta vs tors. theta energy: -6.602
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -190.366409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.366409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.698126 (E_RNA)
where:
Base-Base interactions energy: -127.145
where: short stacking energy: -41.332
Base-Backbone interact. energy: -1.373
local terms energy: -62.180314
where:
bonds (distance) C4'-P energy: -10.396
bonds (distance) P-C4' energy: -17.071
flat angles C4'-P-C4' energy: -17.917
flat angles P-C4'-P energy: -7.006
tors. eta vs tors. theta energy: -9.791
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: 6, replica: 2
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -179.708867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.708867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.229784 (E_RNA)
where:
Base-Base interactions energy: -120.925
where: short stacking energy: -44.950
Base-Backbone interact. energy: -0.482
local terms energy: -59.467777
where:
bonds (distance) C4'-P energy: -9.611
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -16.324
flat angles P-C4'-P energy: -8.985
tors. eta vs tors. theta energy: -7.212
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -134.243435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.243435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.612082 (E_RNA)
where:
Base-Base interactions energy: -90.904
where: short stacking energy: -28.783
Base-Backbone interact. energy: -0.838
local terms energy: -45.869979
where:
bonds (distance) C4'-P energy: -5.810
bonds (distance) P-C4' energy: -15.016
flat angles C4'-P-C4' energy: -11.670
flat angles P-C4'-P energy: -7.647
tors. eta vs tors. theta energy: -5.728
Dist. restrs. and SS energy: 3.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -130.114136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.114136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.752835 (E_RNA)
where:
Base-Base interactions energy: -91.184
where: short stacking energy: -30.858
Base-Backbone interact. energy: -1.424
local terms energy: -41.144728
where:
bonds (distance) C4'-P energy: -9.650
bonds (distance) P-C4' energy: -10.324
flat angles C4'-P-C4' energy: -11.442
flat angles P-C4'-P energy: -7.269
tors. eta vs tors. theta energy: -2.460
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: 1, replica: 6
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -229.919588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.919588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.376121 (E_RNA)
where:
Base-Base interactions energy: -150.352
where: short stacking energy: -67.113
Base-Backbone interact. energy: -0.152
local terms energy: -80.399786
where:
bonds (distance) C4'-P energy: -14.596
bonds (distance) P-C4' energy: -16.601
flat angles C4'-P-C4' energy: -17.710
flat angles P-C4'-P energy: -13.153
tors. eta vs tors. theta energy: -18.339
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -220.871365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.871365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.544665 (E_RNA)
where:
Base-Base interactions energy: -150.301
where: short stacking energy: -62.451
Base-Backbone interact. energy: -0.375
local terms energy: -70.868699
where:
bonds (distance) C4'-P energy: -14.479
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -9.085
flat angles P-C4'-P energy: -14.220
tors. eta vs tors. theta energy: -14.691
Dist. restrs. and SS energy: 0.673 (S_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: 186
Temperature: 1.028571
Total energy: -194.039416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.039416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.769388 (E_RNA)
where:
Base-Base interactions energy: -121.628
where: short stacking energy: -45.411
Base-Backbone interact. energy: -0.583
local terms energy: -74.892248
where:
bonds (distance) C4'-P energy: -17.572
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -19.040
flat angles P-C4'-P energy: -7.403
tors. eta vs tors. theta energy: -11.566
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -203.038132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.038132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.088226 (E_RNA)
where:
Base-Base interactions energy: -134.028
where: short stacking energy: -52.080
Base-Backbone interact. energy: -0.859
local terms energy: -69.109607
where:
bonds (distance) C4'-P energy: -11.884
bonds (distance) P-C4' energy: -18.065
flat angles C4'-P-C4' energy: -17.680
flat angles P-C4'-P energy: -9.230
tors. eta vs tors. theta energy: -12.251
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -178.082083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.082083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.553942 (E_RNA)
where:
Base-Base interactions energy: -114.713
where: short stacking energy: -43.989
Base-Backbone interact. energy: -0.599
local terms energy: -66.242025
where:
bonds (distance) C4'-P energy: -18.163
bonds (distance) P-C4' energy: -19.969
flat angles C4'-P-C4' energy: -12.618
flat angles P-C4'-P energy: -8.261
tors. eta vs tors. theta energy: -7.230
Dist. restrs. and SS energy: 3.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -200.906459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.906459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.196639 (E_RNA)
where:
Base-Base interactions energy: -135.125
where: short stacking energy: -56.471
Base-Backbone interact. energy: -0.603
local terms energy: -66.201060
where:
bonds (distance) C4'-P energy: -15.445
bonds (distance) P-C4' energy: -18.662
flat angles C4'-P-C4' energy: -11.465
flat angles P-C4'-P energy: -8.398
tors. eta vs tors. theta energy: -12.230
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -147.694319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.694319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.464860 (E_RNA)
where:
Base-Base interactions energy: -95.815
where: short stacking energy: -33.951
Base-Backbone interact. energy: 0.223
local terms energy: -54.534175
where:
bonds (distance) C4'-P energy: -13.347
bonds (distance) P-C4' energy: -15.318
flat angles C4'-P-C4' energy: -11.281
flat angles P-C4'-P energy: -8.915
tors. eta vs tors. theta energy: -5.673
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -113.210957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.210957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.104756 (E_RNA)
where:
Base-Base interactions energy: -72.292
where: short stacking energy: -26.926
Base-Backbone interact. energy: 3.670
local terms energy: -48.483174
where:
bonds (distance) C4'-P energy: -15.167
bonds (distance) P-C4' energy: -14.992
flat angles C4'-P-C4' energy: -9.201
flat angles P-C4'-P energy: -9.204
tors. eta vs tors. theta energy: 0.081
Dist. restrs. and SS energy: 3.894 (S_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: -238.329946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.329946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.449343 (E_RNA)
where:
Base-Base interactions energy: -154.793
where: short stacking energy: -64.873
Base-Backbone interact. energy: -0.253
local terms energy: -83.402819
where:
bonds (distance) C4'-P energy: -14.285
bonds (distance) P-C4' energy: -18.112
flat angles C4'-P-C4' energy: -17.961
flat angles P-C4'-P energy: -13.502
tors. eta vs tors. theta energy: -19.542
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: 8
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -223.347584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.347584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.687233 (E_RNA)
where:
Base-Base interactions energy: -149.620
where: short stacking energy: -64.108
Base-Backbone interact. energy: -0.595
local terms energy: -74.087430
where:
bonds (distance) C4'-P energy: -17.059
bonds (distance) P-C4' energy: -17.335
flat angles C4'-P-C4' energy: -16.764
flat angles P-C4'-P energy: -7.849
tors. eta vs tors. theta energy: -15.080
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -191.337662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.337662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.356608 (E_RNA)
where:
Base-Base interactions energy: -131.563
where: short stacking energy: -61.318
Base-Backbone interact. energy: -0.747
local terms energy: -62.281940
where:
bonds (distance) C4'-P energy: -13.945
bonds (distance) P-C4' energy: -16.617
flat angles C4'-P-C4' energy: -13.446
flat angles P-C4'-P energy: -8.811
tors. eta vs tors. theta energy: -9.461
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -189.880065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.880065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.446193 (E_RNA)
where:
Base-Base interactions energy: -124.323
where: short stacking energy: -45.459
Base-Backbone interact. energy: -0.703
local terms energy: -65.490594
where:
bonds (distance) C4'-P energy: -11.793
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -19.106
flat angles P-C4'-P energy: -9.040
tors. eta vs tors. theta energy: -5.669
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -199.166531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.166531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.331337 (E_RNA)
where:
Base-Base interactions energy: -134.387
where: short stacking energy: -47.333
Base-Backbone interact. energy: -1.222
local terms energy: -68.446748
where:
bonds (distance) C4'-P energy: -11.707
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -17.613
flat angles P-C4'-P energy: -6.326
tors. eta vs tors. theta energy: -14.771
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.725 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -182.452638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.452638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.494645 (E_RNA)
where:
Base-Base interactions energy: -117.297
where: short stacking energy: -40.441
Base-Backbone interact. energy: -0.657
local terms energy: -65.540670
where:
bonds (distance) C4'-P energy: -10.734
bonds (distance) P-C4' energy: -19.345
flat angles C4'-P-C4' energy: -17.443
flat angles P-C4'-P energy: -7.571
tors. eta vs tors. theta energy: -10.448
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -170.136385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.136385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.711126 (E_RNA)
where:
Base-Base interactions energy: -113.914
where: short stacking energy: -36.102
Base-Backbone interact. energy: -0.410
local terms energy: -57.024495
where:
bonds (distance) C4'-P energy: -13.291
bonds (distance) P-C4' energy: -16.362
flat angles C4'-P-C4' energy: -14.274
flat angles P-C4'-P energy: -2.434
tors. eta vs tors. theta energy: -10.663
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -144.355856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.355856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.917527 (E_RNA)
where:
Base-Base interactions energy: -95.447
where: short stacking energy: -34.104
Base-Backbone interact. energy: -0.680
local terms energy: -55.789949
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -16.260
flat angles C4'-P-C4' energy: -14.588
flat angles P-C4'-P energy: -4.584
tors. eta vs tors. theta energy: -4.690
Dist. restrs. and SS energy: 7.562 (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: 6
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -239.118725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.118725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.296381 (E_RNA)
where:
Base-Base interactions energy: -158.178
where: short stacking energy: -72.322
Base-Backbone interact. energy: 1.536
local terms energy: -82.654082
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -12.331
flat angles C4'-P-C4' energy: -16.092
flat angles P-C4'-P energy: -15.107
tors. eta vs tors. theta energy: -20.456
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -208.859659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.859659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.530802 (E_RNA)
where:
Base-Base interactions energy: -130.457
where: short stacking energy: -56.020
Base-Backbone interact. energy: -0.217
local terms energy: -83.997877
where:
bonds (distance) C4'-P energy: -19.891
bonds (distance) P-C4' energy: -15.760
flat angles C4'-P-C4' energy: -16.844
flat angles P-C4'-P energy: -12.866
tors. eta vs tors. theta energy: -18.637
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.141 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -192.016546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.016546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.418963 (E_RNA)
where:
Base-Base interactions energy: -130.854
where: short stacking energy: -49.596
Base-Backbone interact. energy: 0.393
local terms energy: -63.257114
where:
bonds (distance) C4'-P energy: -10.866
bonds (distance) P-C4' energy: -17.956
flat angles C4'-P-C4' energy: -16.315
flat angles P-C4'-P energy: -9.229
tors. eta vs tors. theta energy: -8.891
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -191.720216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.720216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.907908 (E_RNA)
where:
Base-Base interactions energy: -127.455
where: short stacking energy: -61.728
Base-Backbone interact. energy: -0.804
local terms energy: -64.649081
where:
bonds (distance) C4'-P energy: -13.358
bonds (distance) P-C4' energy: -15.397
flat angles C4'-P-C4' energy: -13.318
flat angles P-C4'-P energy: -9.352
tors. eta vs tors. theta energy: -13.223
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -203.248520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.248520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.248520 (E_RNA)
where:
Base-Base interactions energy: -130.885
where: short stacking energy: -49.228
Base-Backbone interact. energy: -0.818
local terms energy: -72.472061
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -13.487
flat angles P-C4'-P energy: -12.397
tors. eta vs tors. theta energy: -11.439
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -190.996251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.996251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.267727 (E_RNA)
where:
Base-Base interactions energy: -122.262
where: short stacking energy: -44.643
Base-Backbone interact. energy: -0.430
local terms energy: -69.206105
where:
bonds (distance) C4'-P energy: -13.866
bonds (distance) P-C4' energy: -16.382
flat angles C4'-P-C4' energy: -14.848
flat angles P-C4'-P energy: -12.477
tors. eta vs tors. theta energy: -11.633
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -171.112875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.112875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.811094 (E_RNA)
where:
Base-Base interactions energy: -117.390
where: short stacking energy: -43.110
Base-Backbone interact. energy: 1.830
local terms energy: -58.363970
where:
bonds (distance) C4'-P energy: -13.995
bonds (distance) P-C4' energy: -13.995
flat angles C4'-P-C4' energy: -13.796
flat angles P-C4'-P energy: -2.218
tors. eta vs tors. theta energy: -14.359
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -155.847292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.847292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.818722 (E_RNA)
where:
Base-Base interactions energy: -113.541
where: short stacking energy: -39.897
Base-Backbone interact. energy: -1.451
local terms energy: -42.430092
where:
bonds (distance) C4'-P energy: -5.981
bonds (distance) P-C4' energy: -6.527
flat angles C4'-P-C4' energy: -13.888
flat angles P-C4'-P energy: -9.386
tors. eta vs tors. theta energy: -6.648
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -239.715188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.715188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.805277 (E_RNA)
where:
Base-Base interactions energy: -152.884
where: short stacking energy: -69.120
Base-Backbone interact. energy: -0.042
local terms energy: -86.879188
where:
bonds (distance) C4'-P energy: -19.476
bonds (distance) P-C4' energy: -15.309
flat angles C4'-P-C4' energy: -17.558
flat angles P-C4'-P energy: -11.056
tors. eta vs tors. theta energy: -23.480
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: 5
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -216.266208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.266208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.316940 (E_RNA)
where:
Base-Base interactions energy: -147.729
where: short stacking energy: -55.131
Base-Backbone interact. energy: -1.269
local terms energy: -67.319805
where:
bonds (distance) C4'-P energy: -11.735
bonds (distance) P-C4' energy: -16.456
flat angles C4'-P-C4' energy: -16.411
flat angles P-C4'-P energy: -14.029
tors. eta vs tors. theta energy: -8.688
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -206.387185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.387185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.162308 (E_RNA)
where:
Base-Base interactions energy: -140.337
where: short stacking energy: -53.977
Base-Backbone interact. energy: -0.428
local terms energy: -68.628297
where:
bonds (distance) C4'-P energy: -10.862
bonds (distance) P-C4' energy: -18.676
flat angles C4'-P-C4' energy: -13.612
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -13.570
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -183.295612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.295612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.529447 (E_RNA)
where:
Base-Base interactions energy: -119.862
where: short stacking energy: -49.971
Base-Backbone interact. energy: -1.330
local terms energy: -62.337197
where:
bonds (distance) C4'-P energy: -13.499
bonds (distance) P-C4' energy: -18.194
flat angles C4'-P-C4' energy: -12.981
flat angles P-C4'-P energy: -5.970
tors. eta vs tors. theta energy: -11.693
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -180.459205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.459205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.598559 (E_RNA)
where:
Base-Base interactions energy: -119.240
where: short stacking energy: -34.450
Base-Backbone interact. energy: -0.902
local terms energy: -60.456676
where:
bonds (distance) C4'-P energy: -15.704
bonds (distance) P-C4' energy: -18.611
flat angles C4'-P-C4' energy: -12.494
flat angles P-C4'-P energy: -9.751
tors. eta vs tors. theta energy: -3.896
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: 6, replica: 7
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -189.355912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.355912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.380995 (E_RNA)
where:
Base-Base interactions energy: -117.430
where: short stacking energy: -44.817
Base-Backbone interact. energy: 0.074
local terms energy: -72.370750
where:
bonds (distance) C4'-P energy: -11.909
bonds (distance) P-C4' energy: -19.203
flat angles C4'-P-C4' energy: -16.186
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -11.404
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -162.258744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.258744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.408148 (E_RNA)
where:
Base-Base interactions energy: -101.591
where: short stacking energy: -33.442
Base-Backbone interact. energy: 0.040
local terms energy: -64.669541
where:
bonds (distance) C4'-P energy: -15.333
bonds (distance) P-C4' energy: -14.839
flat angles C4'-P-C4' energy: -16.079
flat angles P-C4'-P energy: -10.319
tors. eta vs tors. theta energy: -8.101
Dist. restrs. and SS energy: 2.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -146.417736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.417736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.095341 (E_RNA)
where:
Base-Base interactions energy: -109.073
where: short stacking energy: -31.345
Base-Backbone interact. energy: -1.000
local terms energy: -37.022202
where:
bonds (distance) C4'-P energy: -8.634
bonds (distance) P-C4' energy: -7.226
flat angles C4'-P-C4' energy: -10.162
flat angles P-C4'-P energy: -7.929
tors. eta vs tors. theta energy: -3.071
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: 1, replica: 6
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -244.556382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.556382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.638363 (E_RNA)
where:
Base-Base interactions energy: -160.093
where: short stacking energy: -69.409
Base-Backbone interact. energy: -0.245
local terms energy: -84.300667
where:
bonds (distance) C4'-P energy: -14.221
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -19.257
flat angles P-C4'-P energy: -13.986
tors. eta vs tors. theta energy: -19.987
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -213.229663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.229663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.715425 (E_RNA)
where:
Base-Base interactions energy: -135.346
where: short stacking energy: -49.816
Base-Backbone interact. energy: -0.571
local terms energy: -78.056886
where:
bonds (distance) C4'-P energy: -17.187
bonds (distance) P-C4' energy: -18.131
flat angles C4'-P-C4' energy: -15.743
flat angles P-C4'-P energy: -11.785
tors. eta vs tors. theta energy: -15.211
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -205.260531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.260531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.477456 (E_RNA)
where:
Base-Base interactions energy: -133.772
where: short stacking energy: -51.094
Base-Backbone interact. energy: -0.382
local terms energy: -73.139924
where:
bonds (distance) C4'-P energy: -16.699
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -15.746
flat angles P-C4'-P energy: -11.123
tors. eta vs tors. theta energy: -10.972
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -184.018003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.018003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.643357 (E_RNA)
where:
Base-Base interactions energy: -122.982
where: short stacking energy: -50.427
Base-Backbone interact. energy: -0.930
local terms energy: -64.731169
where:
bonds (distance) C4'-P energy: -13.448
bonds (distance) P-C4' energy: -18.054
flat angles C4'-P-C4' energy: -5.399
flat angles P-C4'-P energy: -11.881
tors. eta vs tors. theta energy: -15.950
Dist. restrs. and SS energy: 4.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -188.873040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.873040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.575516 (E_RNA)
where:
Base-Base interactions energy: -124.866
where: short stacking energy: -49.003
Base-Backbone interact. energy: -0.412
local terms energy: -64.710721
where:
bonds (distance) C4'-P energy: -11.278
bonds (distance) P-C4' energy: -15.068
flat angles C4'-P-C4' energy: -18.127
flat angles P-C4'-P energy: -8.102
tors. eta vs tors. theta energy: -12.136
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -169.968244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.968244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.492230 (E_RNA)
where:
Base-Base interactions energy: -110.533
where: short stacking energy: -41.028
Base-Backbone interact. energy: 0.599
local terms energy: -60.557758
where:
bonds (distance) C4'-P energy: -15.117
bonds (distance) P-C4' energy: -16.654
flat angles C4'-P-C4' energy: -13.766
flat angles P-C4'-P energy: -7.807
tors. eta vs tors. theta energy: -7.214
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: 7, replica: 3
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -165.109212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.109212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.633647 (E_RNA)
where:
Base-Base interactions energy: -112.760
where: short stacking energy: -34.063
Base-Backbone interact. energy: -0.783
local terms energy: -52.090491
where:
bonds (distance) C4'-P energy: -15.820
bonds (distance) P-C4' energy: -14.450
flat angles C4'-P-C4' energy: -12.942
flat angles P-C4'-P energy: -8.937
tors. eta vs tors. theta energy: 0.058
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: 8, replica: 4
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -154.135370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.135370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.758251 (E_RNA)
where:
Base-Base interactions energy: -102.532
where: short stacking energy: -31.970
Base-Backbone interact. energy: -0.392
local terms energy: -53.833906
where:
bonds (distance) C4'-P energy: -11.478
bonds (distance) P-C4' energy: -9.412
flat angles C4'-P-C4' energy: -17.936
flat angles P-C4'-P energy: -7.361
tors. eta vs tors. theta energy: -7.647
Dist. restrs. and SS energy: 2.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -240.633568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.633568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.328843 (E_RNA)
where:
Base-Base interactions energy: -160.675
where: short stacking energy: -71.566
Base-Backbone interact. energy: -0.024
local terms energy: -80.630063
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -15.856
flat angles C4'-P-C4' energy: -18.235
flat angles P-C4'-P energy: -8.765
tors. eta vs tors. theta energy: -21.315
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: 2, replica: 8
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -216.672746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.672746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.865021 (E_RNA)
where:
Base-Base interactions energy: -144.663
where: short stacking energy: -56.839
Base-Backbone interact. energy: -0.541
local terms energy: -74.158099
where:
bonds (distance) C4'-P energy: -15.917
bonds (distance) P-C4' energy: -17.589
flat angles C4'-P-C4' energy: -17.766
flat angles P-C4'-P energy: -10.368
tors. eta vs tors. theta energy: -12.518
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -206.812289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.812289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.086430 (E_RNA)
where:
Base-Base interactions energy: -135.850
where: short stacking energy: -49.506
Base-Backbone interact. energy: 0.058
local terms energy: -71.857712
where:
bonds (distance) C4'-P energy: -17.046
bonds (distance) P-C4' energy: -16.563
flat angles C4'-P-C4' energy: -13.939
flat angles P-C4'-P energy: -10.479
tors. eta vs tors. theta energy: -13.831
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -190.575930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.575930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.735979 (E_RNA)
where:
Base-Base interactions energy: -125.308
where: short stacking energy: -47.789
Base-Backbone interact. energy: -0.953
local terms energy: -65.520943
where:
bonds (distance) C4'-P energy: -14.110
bonds (distance) P-C4' energy: -16.199
flat angles C4'-P-C4' energy: -16.362
flat angles P-C4'-P energy: -10.557
tors. eta vs tors. theta energy: -8.292
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -176.643991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.643991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.894095 (E_RNA)
where:
Base-Base interactions energy: -114.366
where: short stacking energy: -42.598
Base-Backbone interact. energy: -0.664
local terms energy: -62.989452
where:
bonds (distance) C4'-P energy: -16.321
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -12.089
flat angles P-C4'-P energy: -4.468
tors. eta vs tors. theta energy: -14.225
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -157.622430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.622430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.074099 (E_RNA)
where:
Base-Base interactions energy: -108.953
where: short stacking energy: -36.411
Base-Backbone interact. energy: 0.079
local terms energy: -49.551339
where:
bonds (distance) C4'-P energy: -12.780
bonds (distance) P-C4' energy: -14.272
flat angles C4'-P-C4' energy: -11.901
flat angles P-C4'-P energy: -9.687
tors. eta vs tors. theta energy: -0.911
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -160.728726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.728726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.074984 (E_RNA)
where:
Base-Base interactions energy: -106.096
where: short stacking energy: -27.862
Base-Backbone interact. energy: -0.909
local terms energy: -54.069652
where:
bonds (distance) C4'-P energy: -16.015
bonds (distance) P-C4' energy: -11.306
flat angles C4'-P-C4' energy: -11.546
flat angles P-C4'-P energy: -11.155
tors. eta vs tors. theta energy: -4.048
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -140.275409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.275409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.643883 (E_RNA)
where:
Base-Base interactions energy: -90.126
where: short stacking energy: -26.001
Base-Backbone interact. energy: -0.228
local terms energy: -53.289926
where:
bonds (distance) C4'-P energy: -12.853
bonds (distance) P-C4' energy: -15.584
flat angles C4'-P-C4' energy: -13.650
flat angles P-C4'-P energy: -10.618
tors. eta vs tors. theta energy: -0.585
Dist. restrs. and SS energy: 3.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -246.840080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.840080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.025981 (E_RNA)
where:
Base-Base interactions energy: -162.582
where: short stacking energy: -68.891
Base-Backbone interact. energy: -0.192
local terms energy: -84.252714
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -18.061
flat angles C4'-P-C4' energy: -16.908
flat angles P-C4'-P energy: -12.535
tors. eta vs tors. theta energy: -19.164
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -204.476332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.476332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.886333 (E_RNA)
where:
Base-Base interactions energy: -140.391
where: short stacking energy: -48.025
Base-Backbone interact. energy: -0.766
local terms energy: -65.721638
where:
bonds (distance) C4'-P energy: -14.830
bonds (distance) P-C4' energy: -13.974
flat angles C4'-P-C4' energy: -12.370
flat angles P-C4'-P energy: -11.643
tors. eta vs tors. theta energy: -12.905
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -207.739880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.739880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.072995 (E_RNA)
where:
Base-Base interactions energy: -136.486
where: short stacking energy: -45.005
Base-Backbone interact. energy: -0.339
local terms energy: -72.344515
where:
bonds (distance) C4'-P energy: -11.619
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -16.323
flat angles P-C4'-P energy: -13.361
tors. eta vs tors. theta energy: -12.174
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -195.899160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.899160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.285702 (E_RNA)
where:
Base-Base interactions energy: -131.852
where: short stacking energy: -47.054
Base-Backbone interact. energy: -0.833
local terms energy: -66.054411
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -14.164
flat angles C4'-P-C4' energy: -15.463
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -9.201
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -162.471946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.471946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.271008 (E_RNA)
where:
Base-Base interactions energy: -110.956
where: short stacking energy: -31.043
Base-Backbone interact. energy: -0.389
local terms energy: -53.513304
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -17.450
flat angles C4'-P-C4' energy: -12.040
flat angles P-C4'-P energy: -4.431
tors. eta vs tors. theta energy: -4.310
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -178.009220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.009220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.341256 (E_RNA)
where:
Base-Base interactions energy: -120.917
where: short stacking energy: -41.044
Base-Backbone interact. energy: -0.662
local terms energy: -56.762362
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -16.578
flat angles C4'-P-C4' energy: -7.022
flat angles P-C4'-P energy: -4.252
tors. eta vs tors. theta energy: -12.005
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: 7, replica: 4
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -154.763216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.763216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.489672 (E_RNA)
where:
Base-Base interactions energy: -102.733
where: short stacking energy: -34.623
Base-Backbone interact. energy: -0.875
local terms energy: -53.993183
where:
bonds (distance) C4'-P energy: -9.148
bonds (distance) P-C4' energy: -17.048
flat angles C4'-P-C4' energy: -9.387
flat angles P-C4'-P energy: -12.290
tors. eta vs tors. theta energy: -6.121
Dist. restrs. and SS energy: 2.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -157.275815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.275815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.053973 (E_RNA)
where:
Base-Base interactions energy: -107.845
where: short stacking energy: -32.728
Base-Backbone interact. energy: 1.126
local terms energy: -53.334987
where:
bonds (distance) C4'-P energy: -16.004
bonds (distance) P-C4' energy: -16.123
flat angles C4'-P-C4' energy: -2.940
flat angles P-C4'-P energy: -9.128
tors. eta vs tors. theta energy: -9.140
Dist. restrs. and SS energy: 2.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -242.544010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.544010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.730976 (E_RNA)
where:
Base-Base interactions energy: -156.130
where: short stacking energy: -69.467
Base-Backbone interact. energy: -0.811
local terms energy: -86.546752
where:
bonds (distance) C4'-P energy: -17.153
bonds (distance) P-C4' energy: -20.125
flat angles C4'-P-C4' energy: -17.653
flat angles P-C4'-P energy: -12.902
tors. eta vs tors. theta energy: -18.713
Dist. restrs. and SS energy: 0.187 (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: 5
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -209.309834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.309834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.796733 (E_RNA)
where:
Base-Base interactions energy: -139.547
where: short stacking energy: -48.624
Base-Backbone interact. energy: -0.574
local terms energy: -69.675965
where:
bonds (distance) C4'-P energy: -14.892
bonds (distance) P-C4' energy: -14.536
flat angles C4'-P-C4' energy: -11.135
flat angles P-C4'-P energy: -14.306
tors. eta vs tors. theta energy: -14.807
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: 8
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -189.727306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.727306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.470235 (E_RNA)
where:
Base-Base interactions energy: -123.795
where: short stacking energy: -30.856
Base-Backbone interact. energy: -0.777
local terms energy: -66.974162
where:
bonds (distance) C4'-P energy: -17.948
bonds (distance) P-C4' energy: -12.961
flat angles C4'-P-C4' energy: -14.326
flat angles P-C4'-P energy: -12.125
tors. eta vs tors. theta energy: -9.615
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -181.201732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.201732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.661536 (E_RNA)
where:
Base-Base interactions energy: -128.033
where: short stacking energy: -45.328
Base-Backbone interact. energy: -0.732
local terms energy: -53.424745
where:
bonds (distance) C4'-P energy: -11.018
bonds (distance) P-C4' energy: -13.578
flat angles C4'-P-C4' energy: -15.794
flat angles P-C4'-P energy: -8.041
tors. eta vs tors. theta energy: -4.994
Dist. restrs. and SS energy: 0.460 (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: 7
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -183.267259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.267259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.468108 (E_RNA)
where:
Base-Base interactions energy: -132.922
where: short stacking energy: -45.910
Base-Backbone interact. energy: -0.963
local terms energy: -53.546957
where:
bonds (distance) C4'-P energy: -11.558
bonds (distance) P-C4' energy: -12.917
flat angles C4'-P-C4' energy: -10.671
flat angles P-C4'-P energy: -8.346
tors. eta vs tors. theta energy: -10.054
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.964 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -159.164823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.164823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.961878 (E_RNA)
where:
Base-Base interactions energy: -105.957
where: short stacking energy: -39.180
Base-Backbone interact. energy: -0.226
local terms energy: -60.151605
where:
bonds (distance) C4'-P energy: -12.297
bonds (distance) P-C4' energy: -14.575
flat angles C4'-P-C4' energy: -10.130
flat angles P-C4'-P energy: -13.617
tors. eta vs tors. theta energy: -9.534
Dist. restrs. and SS energy: 2.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.372 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -152.379592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.379592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.748788 (E_RNA)
where:
Base-Base interactions energy: -102.508
where: short stacking energy: -37.069
Base-Backbone interact. energy: -0.591
local terms energy: -52.649884
where:
bonds (distance) C4'-P energy: -9.764
bonds (distance) P-C4' energy: -14.725
flat angles C4'-P-C4' energy: -12.376
flat angles P-C4'-P energy: -11.248
tors. eta vs tors. theta energy: -4.537
Dist. restrs. and SS energy: 3.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -167.563860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.563860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.665574 (E_RNA)
where:
Base-Base interactions energy: -112.192
where: short stacking energy: -42.938
Base-Backbone interact. energy: -0.699
local terms energy: -58.345134
where:
bonds (distance) C4'-P energy: -12.506
bonds (distance) P-C4' energy: -17.714
flat angles C4'-P-C4' energy: -12.497
flat angles P-C4'-P energy: -7.670
tors. eta vs tors. theta energy: -7.958
Dist. restrs. and SS energy: 3.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -236.118922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.118922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.359878 (E_RNA)
where:
Base-Base interactions energy: -150.863
where: short stacking energy: -62.156
Base-Backbone interact. energy: -0.363
local terms energy: -85.133998
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -18.147
flat angles P-C4'-P energy: -9.051
tors. eta vs tors. theta energy: -21.296
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: 5
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -209.730076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.730076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.157517 (E_RNA)
where:
Base-Base interactions energy: -135.761
where: short stacking energy: -43.248
Base-Backbone interact. energy: -0.728
local terms energy: -73.668446
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -16.581
flat angles C4'-P-C4' energy: -19.309
flat angles P-C4'-P energy: -12.816
tors. eta vs tors. theta energy: -8.698
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -204.023190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.023190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.440368 (E_RNA)
where:
Base-Base interactions energy: -135.285
where: short stacking energy: -50.492
Base-Backbone interact. energy: -0.308
local terms energy: -71.778336
where:
bonds (distance) C4'-P energy: -14.414
bonds (distance) P-C4' energy: -18.935
flat angles C4'-P-C4' energy: -11.289
flat angles P-C4'-P energy: -14.735
tors. eta vs tors. theta energy: -12.405
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.930 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -181.226273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.226273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.728829 (E_RNA)
where:
Base-Base interactions energy: -124.159
where: short stacking energy: -42.836
Base-Backbone interact. energy: -1.286
local terms energy: -58.182540
where:
bonds (distance) C4'-P energy: -11.672
bonds (distance) P-C4' energy: -16.212
flat angles C4'-P-C4' energy: -13.192
flat angles P-C4'-P energy: -7.220
tors. eta vs tors. theta energy: -9.886
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -173.614736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.614736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.785975 (E_RNA)
where:
Base-Base interactions energy: -116.392
where: short stacking energy: -38.007
Base-Backbone interact. energy: 0.382
local terms energy: -59.420117
where:
bonds (distance) C4'-P energy: -10.331
bonds (distance) P-C4' energy: -20.205
flat angles C4'-P-C4' energy: -9.698
flat angles P-C4'-P energy: -10.183
tors. eta vs tors. theta energy: -9.003
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -148.391307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.391307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.013349 (E_RNA)
where:
Base-Base interactions energy: -86.702
where: short stacking energy: -35.853
Base-Backbone interact. energy: -0.296
local terms energy: -68.645736
where:
bonds (distance) C4'-P energy: -16.277
bonds (distance) P-C4' energy: -19.536
flat angles C4'-P-C4' energy: -10.793
flat angles P-C4'-P energy: -10.143
tors. eta vs tors. theta energy: -11.897
Dist. restrs. and SS energy: 4.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.630 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -179.084634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.084634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.169494 (E_RNA)
where:
Base-Base interactions energy: -124.389
where: short stacking energy: -42.756
Base-Backbone interact. energy: 0.373
local terms energy: -55.545022
where:
bonds (distance) C4'-P energy: -12.385
bonds (distance) P-C4' energy: -6.383
flat angles C4'-P-C4' energy: -13.557
flat angles P-C4'-P energy: -10.662
tors. eta vs tors. theta energy: -12.558
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -157.599881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.599881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.993563 (E_RNA)
where:
Base-Base interactions energy: -97.762
where: short stacking energy: -33.448
Base-Backbone interact. energy: -0.993
local terms energy: -60.238663
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -16.104
flat angles C4'-P-C4' energy: -10.679
flat angles P-C4'-P energy: -9.873
tors. eta vs tors. theta energy: -9.468
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -237.038166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.038166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.630183 (E_RNA)
where:
Base-Base interactions energy: -161.851
where: short stacking energy: -73.009
Base-Backbone interact. energy: -0.285
local terms energy: -76.624498
where:
bonds (distance) C4'-P energy: -14.855
bonds (distance) P-C4' energy: -18.674
flat angles C4'-P-C4' energy: -15.017
flat angles P-C4'-P energy: -10.278
tors. eta vs tors. theta energy: -17.800
Dist. restrs. and SS energy: 1.592 (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: 195
Temperature: 0.964286
Total energy: -220.030370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.030370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.163946 (E_RNA)
where:
Base-Base interactions energy: -140.902
where: short stacking energy: -54.975
Base-Backbone interact. energy: -0.315
local terms energy: -79.285115
where:
bonds (distance) C4'-P energy: -16.368
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -17.221
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -15.055
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -204.991786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.991786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.292841 (E_RNA)
where:
Base-Base interactions energy: -137.028
where: short stacking energy: -49.248
Base-Backbone interact. energy: -1.219
local terms energy: -69.134511
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -13.721
flat angles C4'-P-C4' energy: -17.612
flat angles P-C4'-P energy: -11.476
tors. eta vs tors. theta energy: -9.110
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -191.257166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.257166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.920102 (E_RNA)
where:
Base-Base interactions energy: -121.349
where: short stacking energy: -40.797
Base-Backbone interact. energy: -1.984
local terms energy: -69.058702
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -15.503
flat angles C4'-P-C4' energy: -16.013
flat angles P-C4'-P energy: -12.477
tors. eta vs tors. theta energy: -8.201
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -171.976649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.976649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.115749 (E_RNA)
where:
Base-Base interactions energy: -119.401
where: short stacking energy: -39.872
Base-Backbone interact. energy: -0.761
local terms energy: -55.141888
where:
bonds (distance) C4'-P energy: -12.763
bonds (distance) P-C4' energy: -13.490
flat angles C4'-P-C4' energy: -18.687
flat angles P-C4'-P energy: -7.402
tors. eta vs tors. theta energy: -2.800
Dist. restrs. and SS energy: 1.139 (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: 3
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -191.028912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.028912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.514809 (E_RNA)
where:
Base-Base interactions energy: -136.973
where: short stacking energy: -54.759
Base-Backbone interact. energy: 0.292
local terms energy: -54.833899
where:
bonds (distance) C4'-P energy: -13.407
bonds (distance) P-C4' energy: -11.764
flat angles C4'-P-C4' energy: -11.230
flat angles P-C4'-P energy: -11.186
tors. eta vs tors. theta energy: -7.246
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: 7, replica: 4
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -151.752050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.752050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.710287 (E_RNA)
where:
Base-Base interactions energy: -103.318
where: short stacking energy: -38.723
Base-Backbone interact. energy: -0.376
local terms energy: -53.016504
where:
bonds (distance) C4'-P energy: -10.342
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -7.224
flat angles P-C4'-P energy: -10.532
tors. eta vs tors. theta energy: -8.047
Dist. restrs. and SS energy: 4.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -155.602803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.602803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.111247 (E_RNA)
where:
Base-Base interactions energy: -104.346
where: short stacking energy: -46.695
Base-Backbone interact. energy: -0.756
local terms energy: -56.008867
where:
bonds (distance) C4'-P energy: -15.474
bonds (distance) P-C4' energy: -12.673
flat angles C4'-P-C4' energy: -8.766
flat angles P-C4'-P energy: -8.712
tors. eta vs tors. theta energy: -10.385
Dist. restrs. and SS energy: 5.508 (S_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: 196
Temperature: 0.900000
Total energy: -225.422525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.422525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.458065 (E_RNA)
where:
Base-Base interactions energy: -146.314
where: short stacking energy: -60.848
Base-Backbone interact. energy: -0.549
local terms energy: -78.854307
where:
bonds (distance) C4'-P energy: -15.183
bonds (distance) P-C4' energy: -18.721
flat angles C4'-P-C4' energy: -16.352
flat angles P-C4'-P energy: -11.930
tors. eta vs tors. theta energy: -16.669
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -237.403324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.403324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.362083 (E_RNA)
where:
Base-Base interactions energy: -157.519
where: short stacking energy: -67.769
Base-Backbone interact. energy: -0.359
local terms energy: -80.483541
where:
bonds (distance) C4'-P energy: -12.578
bonds (distance) P-C4' energy: -16.363
flat angles C4'-P-C4' energy: -17.783
flat angles P-C4'-P energy: -11.634
tors. eta vs tors. theta energy: -22.125
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -206.794717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.794717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.906371 (E_RNA)
where:
Base-Base interactions energy: -133.086
where: short stacking energy: -40.301
Base-Backbone interact. energy: -1.118
local terms energy: -72.702314
where:
bonds (distance) C4'-P energy: -15.895
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -16.354
flat angles P-C4'-P energy: -12.581
tors. eta vs tors. theta energy: -9.740
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -195.688483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.688483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.741978 (E_RNA)
where:
Base-Base interactions energy: -125.844
where: short stacking energy: -51.707
Base-Backbone interact. energy: -1.201
local terms energy: -70.800697
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -15.536
flat angles C4'-P-C4' energy: -15.882
flat angles P-C4'-P energy: -8.368
tors. eta vs tors. theta energy: -13.695
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -204.451784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.451784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.765700 (E_RNA)
where:
Base-Base interactions energy: -144.834
where: short stacking energy: -53.583
Base-Backbone interact. energy: 1.887
local terms energy: -61.817853
where:
bonds (distance) C4'-P energy: -6.568
bonds (distance) P-C4' energy: -10.795
flat angles C4'-P-C4' energy: -19.062
flat angles P-C4'-P energy: -11.156
tors. eta vs tors. theta energy: -14.237
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -172.211290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.211290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.903130 (E_RNA)
where:
Base-Base interactions energy: -121.462
where: short stacking energy: -42.114
Base-Backbone interact. energy: -0.434
local terms energy: -51.007514
where:
bonds (distance) C4'-P energy: -11.597
bonds (distance) P-C4' energy: -17.302
flat angles C4'-P-C4' energy: -13.099
flat angles P-C4'-P energy: -3.688
tors. eta vs tors. theta energy: -5.321
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -150.056682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.056682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.476613 (E_RNA)
where:
Base-Base interactions energy: -98.092
where: short stacking energy: -34.380
Base-Backbone interact. energy: -0.570
local terms energy: -54.863589
where:
bonds (distance) C4'-P energy: -16.095
bonds (distance) P-C4' energy: -13.415
flat angles C4'-P-C4' energy: -8.693
flat angles P-C4'-P energy: -13.391
tors. eta vs tors. theta energy: -3.270
Dist. restrs. and SS energy: 3.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -133.705897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.705897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.949538 (E_RNA)
where:
Base-Base interactions energy: -82.098
where: short stacking energy: -27.566
Base-Backbone interact. energy: -1.151
local terms energy: -56.701065
where:
bonds (distance) C4'-P energy: -6.219
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -16.239
flat angles P-C4'-P energy: -9.789
tors. eta vs tors. theta energy: -4.211
Dist. restrs. and SS energy: 6.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -212.863716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.863716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.162329 (E_RNA)
where:
Base-Base interactions energy: -141.245
where: short stacking energy: -54.826
Base-Backbone interact. energy: -0.678
local terms energy: -72.616892
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -17.444
flat angles C4'-P-C4' energy: -12.487
flat angles P-C4'-P energy: -13.547
tors. eta vs tors. theta energy: -11.616
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -235.633433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.633433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.896278 (E_RNA)
where:
Base-Base interactions energy: -147.021
where: short stacking energy: -68.255
Base-Backbone interact. energy: -0.345
local terms energy: -89.529914
where:
bonds (distance) C4'-P energy: -18.424
bonds (distance) P-C4' energy: -18.578
flat angles C4'-P-C4' energy: -18.544
flat angles P-C4'-P energy: -13.345
tors. eta vs tors. theta energy: -20.639
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: 3, replica: 5
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -198.310197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.310197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.588053 (E_RNA)
where:
Base-Base interactions energy: -133.042
where: short stacking energy: -56.842
Base-Backbone interact. energy: -0.932
local terms energy: -65.648233
where:
bonds (distance) C4'-P energy: -14.963
bonds (distance) P-C4' energy: -12.428
flat angles C4'-P-C4' energy: -15.680
flat angles P-C4'-P energy: -9.427
tors. eta vs tors. theta energy: -13.150
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -209.833292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.833292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.932901 (E_RNA)
where:
Base-Base interactions energy: -136.339
where: short stacking energy: -51.361
Base-Backbone interact. energy: -0.771
local terms energy: -72.823400
where:
bonds (distance) C4'-P energy: -16.399
bonds (distance) P-C4' energy: -18.805
flat angles C4'-P-C4' energy: -15.292
flat angles P-C4'-P energy: -9.939
tors. eta vs tors. theta energy: -12.388
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -184.178650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.178650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.322413 (E_RNA)
where:
Base-Base interactions energy: -131.972
where: short stacking energy: -48.995
Base-Backbone interact. energy: -1.025
local terms energy: -53.057431
where:
bonds (distance) C4'-P energy: -10.457
bonds (distance) P-C4' energy: -11.587
flat angles C4'-P-C4' energy: -12.713
flat angles P-C4'-P energy: -8.934
tors. eta vs tors. theta energy: -9.366
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -182.245296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.245296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.893690 (E_RNA)
where:
Base-Base interactions energy: -126.659
where: short stacking energy: -38.819
Base-Backbone interact. energy: -0.749
local terms energy: -55.486010
where:
bonds (distance) C4'-P energy: -14.256
bonds (distance) P-C4' energy: -14.568
flat angles C4'-P-C4' energy: -12.647
flat angles P-C4'-P energy: -7.809
tors. eta vs tors. theta energy: -6.206
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: 7, replica: 1
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -112.145605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.145605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.298481 (E_RNA)
where:
Base-Base interactions energy: -76.854
where: short stacking energy: -26.685
Base-Backbone interact. energy: 0.908
local terms energy: -46.768046
where:
bonds (distance) C4'-P energy: -11.003
bonds (distance) P-C4' energy: -10.297
flat angles C4'-P-C4' energy: -16.354
flat angles P-C4'-P energy: -6.787
tors. eta vs tors. theta energy: -2.327
Dist. restrs. and SS energy: 10.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -108.933731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.933731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.305067 (E_RNA)
where:
Base-Base interactions energy: -63.631
where: short stacking energy: -14.144
Base-Backbone interact. energy: -0.199
local terms energy: -56.708517
where:
bonds (distance) C4'-P energy: -14.670
bonds (distance) P-C4' energy: -13.553
flat angles C4'-P-C4' energy: -17.221
flat angles P-C4'-P energy: -7.007
tors. eta vs tors. theta energy: -4.258
Dist. restrs. and SS energy: 7.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.233 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -243.092015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.092015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.182423 (E_RNA)
where:
Base-Base interactions energy: -156.773
where: short stacking energy: -67.932
Base-Backbone interact. energy: -0.162
local terms energy: -86.246690
where:
bonds (distance) C4'-P energy: -14.247
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -19.103
flat angles P-C4'-P energy: -14.209
tors. eta vs tors. theta energy: -20.591
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: 198
Temperature: 0.964286
Total energy: -215.062862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.062862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.398303 (E_RNA)
where:
Base-Base interactions energy: -141.515
where: short stacking energy: -50.119
Base-Backbone interact. energy: -0.575
local terms energy: -73.648544
where:
bonds (distance) C4'-P energy: -15.370
bonds (distance) P-C4' energy: -19.496
flat angles C4'-P-C4' energy: -14.092
flat angles P-C4'-P energy: -11.863
tors. eta vs tors. theta energy: -12.827
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -204.327239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.327239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.470199 (E_RNA)
where:
Base-Base interactions energy: -136.069
where: short stacking energy: -47.554
Base-Backbone interact. energy: 0.795
local terms energy: -69.196148
where:
bonds (distance) C4'-P energy: -18.314
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -12.431
flat angles P-C4'-P energy: -12.769
tors. eta vs tors. theta energy: -8.596
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -196.332665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.332665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.532800 (E_RNA)
where:
Base-Base interactions energy: -134.441
where: short stacking energy: -50.203
Base-Backbone interact. energy: -1.855
local terms energy: -60.236949
where:
bonds (distance) C4'-P energy: -12.359
bonds (distance) P-C4' energy: -18.072
flat angles C4'-P-C4' energy: -12.920
flat angles P-C4'-P energy: -8.224
tors. eta vs tors. theta energy: -8.661
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: 7
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -186.629513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.629513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.861535 (E_RNA)
where:
Base-Base interactions energy: -124.157
where: short stacking energy: -40.015
Base-Backbone interact. energy: -0.171
local terms energy: -62.965755
where:
bonds (distance) C4'-P energy: -12.756
bonds (distance) P-C4' energy: -19.562
flat angles C4'-P-C4' energy: -14.783
flat angles P-C4'-P energy: -7.118
tors. eta vs tors. theta energy: -8.746
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -161.942748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.942748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.827962 (E_RNA)
where:
Base-Base interactions energy: -109.116
where: short stacking energy: -32.801
Base-Backbone interact. energy: -0.015
local terms energy: -53.948328
where:
bonds (distance) C4'-P energy: -13.872
bonds (distance) P-C4' energy: -4.458
flat angles C4'-P-C4' energy: -16.442
flat angles P-C4'-P energy: -13.446
tors. eta vs tors. theta energy: -5.731
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -111.264085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.264085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.630719 (E_RNA)
where:
Base-Base interactions energy: -67.691
where: short stacking energy: -30.530
Base-Backbone interact. energy: -0.283
local terms energy: -51.651828
where:
bonds (distance) C4'-P energy: -15.714
bonds (distance) P-C4' energy: -14.928
flat angles C4'-P-C4' energy: -6.932
flat angles P-C4'-P energy: -7.085
tors. eta vs tors. theta energy: -6.993
Dist. restrs. and SS energy: 5.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.995 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -101.346970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.346970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.343166 (E_RNA)
where:
Base-Base interactions energy: -57.318
where: short stacking energy: -25.951
Base-Backbone interact. energy: -0.663
local terms energy: -55.361959
where:
bonds (distance) C4'-P energy: -11.548
bonds (distance) P-C4' energy: -17.226
flat angles C4'-P-C4' energy: -12.399
flat angles P-C4'-P energy: -9.613
tors. eta vs tors. theta energy: -4.576
Dist. restrs. and SS energy: 11.996 (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: 6
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -234.112231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.112231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.629587 (E_RNA)
where:
Base-Base interactions energy: -154.435
where: short stacking energy: -67.418
Base-Backbone interact. energy: -0.101
local terms energy: -80.093387
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -17.444
flat angles C4'-P-C4' energy: -12.420
flat angles P-C4'-P energy: -16.108
tors. eta vs tors. theta energy: -20.569
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: 2, replica: 3
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -219.523751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.523751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.756451 (E_RNA)
where:
Base-Base interactions energy: -149.724
where: short stacking energy: -65.486
Base-Backbone interact. energy: -1.457
local terms energy: -68.575527
where:
bonds (distance) C4'-P energy: -13.689
bonds (distance) P-C4' energy: -11.576
flat angles C4'-P-C4' energy: -17.470
flat angles P-C4'-P energy: -9.004
tors. eta vs tors. theta energy: -16.836
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -203.751777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.925087 (E_RNA)
where:
Base-Base interactions energy: -136.050
where: short stacking energy: -56.892
Base-Backbone interact. energy: 1.878
local terms energy: -69.753547
where:
bonds (distance) C4'-P energy: -10.670
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -14.490
flat angles P-C4'-P energy: -11.730
tors. eta vs tors. theta energy: -13.566
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: 7
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -192.892085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.892085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.622057 (E_RNA)
where:
Base-Base interactions energy: -125.963
where: short stacking energy: -47.531
Base-Backbone interact. energy: -1.626
local terms energy: -67.226326
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -19.148
flat angles C4'-P-C4' energy: -11.350
flat angles P-C4'-P energy: -9.330
tors. eta vs tors. theta energy: -11.238
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -190.886051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.886051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.330948 (E_RNA)
where:
Base-Base interactions energy: -124.714
where: short stacking energy: -42.054
Base-Backbone interact. energy: -0.087
local terms energy: -66.529523
where:
bonds (distance) C4'-P energy: -16.224
bonds (distance) P-C4' energy: -14.601
flat angles C4'-P-C4' energy: -12.457
flat angles P-C4'-P energy: -14.829
tors. eta vs tors. theta energy: -8.418
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: 2
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -167.027807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.027807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.831415 (E_RNA)
where:
Base-Base interactions energy: -118.246
where: short stacking energy: -40.128
Base-Backbone interact. energy: -0.564
local terms energy: -49.021384
where:
bonds (distance) C4'-P energy: -10.661
bonds (distance) P-C4' energy: -15.680
flat angles C4'-P-C4' energy: -10.806
flat angles P-C4'-P energy: -4.780
tors. eta vs tors. theta energy: -7.093
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -106.602969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.602969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.137211 (E_RNA)
where:
Base-Base interactions energy: -53.073
where: short stacking energy: -22.872
Base-Backbone interact. energy: -0.215
local terms energy: -59.650410
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -15.022
flat angles C4'-P-C4' energy: -14.686
flat angles P-C4'-P energy: -10.939
tors. eta vs tors. theta energy: -5.307
Dist. restrs. and SS energy: 5.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -97.913612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.913612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.075509 (E_RNA)
where:
Base-Base interactions energy: -61.387
where: short stacking energy: -18.723
Base-Backbone interact. energy: -0.293
local terms energy: -42.848898
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -16.725
flat angles C4'-P-C4' energy: -8.518
flat angles P-C4'-P energy: -7.650
tors. eta vs tors. theta energy: -1.399
Dist. restrs. and SS energy: 5.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -243.226704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.226704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.548443 (E_RNA)
where:
Base-Base interactions energy: -157.778
where: short stacking energy: -71.549
Base-Backbone interact. energy: -0.108
local terms energy: -86.050824
where:
bonds (distance) C4'-P energy: -16.674
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -18.299
flat angles P-C4'-P energy: -11.118
tors. eta vs tors. theta energy: -19.909
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -227.284969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.284969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.581907 (E_RNA)
where:
Base-Base interactions energy: -146.847
where: short stacking energy: -61.313
Base-Backbone interact. energy: -0.189
local terms energy: -80.546382
where:
bonds (distance) C4'-P energy: -17.611
bonds (distance) P-C4' energy: -19.463
flat angles C4'-P-C4' energy: -16.510
flat angles P-C4'-P energy: -10.147
tors. eta vs tors. theta energy: -16.815
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: 7
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -206.114020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.114020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.273495 (E_RNA)
where:
Base-Base interactions energy: -139.741
where: short stacking energy: -53.627
Base-Backbone interact. energy: -1.050
local terms energy: -65.865211
where:
bonds (distance) C4'-P energy: -13.871
bonds (distance) P-C4' energy: -14.082
flat angles C4'-P-C4' energy: -15.584
flat angles P-C4'-P energy: -8.987
tors. eta vs tors. theta energy: -13.342
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -208.079286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.079286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.440538 (E_RNA)
where:
Base-Base interactions energy: -133.289
where: short stacking energy: -57.225
Base-Backbone interact. energy: 0.252
local terms energy: -75.902050
where:
bonds (distance) C4'-P energy: -17.047
bonds (distance) P-C4' energy: -18.355
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -9.098
tors. eta vs tors. theta energy: -14.318
Dist. restrs. and SS energy: 0.361 (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: 2
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -188.186946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.186946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.887457 (E_RNA)
where:
Base-Base interactions energy: -123.793
where: short stacking energy: -41.848
Base-Backbone interact. energy: -0.899
local terms energy: -64.195890
where:
bonds (distance) C4'-P energy: -18.626
bonds (distance) P-C4' energy: -12.976
flat angles C4'-P-C4' energy: -14.302
flat angles P-C4'-P energy: -11.747
tors. eta vs tors. theta energy: -6.545
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -207.623418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.623418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.269876 (E_RNA)
where:
Base-Base interactions energy: -135.985
where: short stacking energy: -52.648
Base-Backbone interact. energy: -1.493
local terms energy: -70.792115
where:
bonds (distance) C4'-P energy: -11.060
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -13.891
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -14.536
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -90.706898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.706898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.626215 (E_RNA)
where:
Base-Base interactions energy: -54.687
where: short stacking energy: -19.662
Base-Backbone interact. energy: 0.501
local terms energy: -53.439940
where:
bonds (distance) C4'-P energy: -17.825
bonds (distance) P-C4' energy: -16.492
flat angles C4'-P-C4' energy: -13.862
flat angles P-C4'-P energy: -5.115
tors. eta vs tors. theta energy: -0.146
Dist. restrs. and SS energy: 16.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -84.449707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.449707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.557589 (E_RNA)
where:
Base-Base interactions energy: -42.866
where: short stacking energy: -18.677
Base-Backbone interact. energy: -1.604
local terms energy: -50.086968
where:
bonds (distance) C4'-P energy: -10.099
bonds (distance) P-C4' energy: -18.188
flat angles C4'-P-C4' energy: -9.948
flat angles P-C4'-P energy: -9.744
tors. eta vs tors. theta energy: -2.107
Dist. restrs. and SS energy: 10.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -241.690841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.690841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.835111 (E_RNA)
where:
Base-Base interactions energy: -162.641
where: short stacking energy: -72.501
Base-Backbone interact. energy: -0.261
local terms energy: -79.481693
where:
bonds (distance) C4'-P energy: -16.455
bonds (distance) P-C4' energy: -16.422
flat angles C4'-P-C4' energy: -15.883
flat angles P-C4'-P energy: -10.055
tors. eta vs tors. theta energy: -20.666
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -204.619112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.619112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.940412 (E_RNA)
where:
Base-Base interactions energy: -141.473
where: short stacking energy: -51.454
Base-Backbone interact. energy: 2.020
local terms energy: -65.684267
where:
bonds (distance) C4'-P energy: -17.045
bonds (distance) P-C4' energy: -17.581
flat angles C4'-P-C4' energy: -11.607
flat angles P-C4'-P energy: -11.321
tors. eta vs tors. theta energy: -8.131
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -197.471321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.471321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.729055 (E_RNA)
where:
Base-Base interactions energy: -125.796
where: short stacking energy: -47.393
Base-Backbone interact. energy: -0.251
local terms energy: -71.682422
where:
bonds (distance) C4'-P energy: -16.865
bonds (distance) P-C4' energy: -10.685
flat angles C4'-P-C4' energy: -17.361
flat angles P-C4'-P energy: -16.132
tors. eta vs tors. theta energy: -10.640
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -194.233664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.233664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.369032 (E_RNA)
where:
Base-Base interactions energy: -131.249
where: short stacking energy: -45.535
Base-Backbone interact. energy: -0.974
local terms energy: -62.267638
where:
bonds (distance) C4'-P energy: -11.236
bonds (distance) P-C4' energy: -18.548
flat angles C4'-P-C4' energy: -15.817
flat angles P-C4'-P energy: -10.354
tors. eta vs tors. theta energy: -6.313
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -188.964285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.964285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.339540 (E_RNA)
where:
Base-Base interactions energy: -120.658
where: short stacking energy: -42.617
Base-Backbone interact. energy: 0.565
local terms energy: -70.583787
where:
bonds (distance) C4'-P energy: -18.235
bonds (distance) P-C4' energy: -15.806
flat angles C4'-P-C4' energy: -14.029
flat angles P-C4'-P energy: -11.726
tors. eta vs tors. theta energy: -10.788
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -187.682733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.682733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.423551 (E_RNA)
where:
Base-Base interactions energy: -130.535
where: short stacking energy: -45.624
Base-Backbone interact. energy: -0.988
local terms energy: -56.900995
where:
bonds (distance) C4'-P energy: -13.393
bonds (distance) P-C4' energy: -13.853
flat angles C4'-P-C4' energy: -8.336
flat angles P-C4'-P energy: -7.632
tors. eta vs tors. theta energy: -13.687
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -104.724297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.724297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.398383 (E_RNA)
where:
Base-Base interactions energy: -66.562
where: short stacking energy: -35.261
Base-Backbone interact. energy: -0.527
local terms energy: -50.309312
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -12.678
flat angles C4'-P-C4' energy: -16.122
flat angles P-C4'-P energy: -7.538
tors. eta vs tors. theta energy: 0.137
Dist. restrs. and SS energy: 12.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -93.263163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.263163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.424127 (E_RNA)
where:
Base-Base interactions energy: -63.686
where: short stacking energy: -22.504
Base-Backbone interact. energy: 2.053
local terms energy: -41.928712
where:
bonds (distance) C4'-P energy: -8.386
bonds (distance) P-C4' energy: -17.734
flat angles C4'-P-C4' energy: -11.932
flat angles P-C4'-P energy: -6.922
tors. eta vs tors. theta energy: 3.046
Dist. restrs. and SS energy: 10.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -238.829850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.829850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.077548 (E_RNA)
where:
Base-Base interactions energy: -151.894
where: short stacking energy: -60.571
Base-Backbone interact. energy: 0.210
local terms energy: -88.121592
where:
bonds (distance) C4'-P energy: -17.310
bonds (distance) P-C4' energy: -18.681
flat angles C4'-P-C4' energy: -18.935
flat angles P-C4'-P energy: -14.892
tors. eta vs tors. theta energy: -18.303
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -207.766899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.766899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.913040 (E_RNA)
where:
Base-Base interactions energy: -135.893
where: short stacking energy: -44.869
Base-Backbone interact. energy: -0.192
local terms energy: -72.621109
where:
bonds (distance) C4'-P energy: -15.623
bonds (distance) P-C4' energy: -17.152
flat angles C4'-P-C4' energy: -15.840
flat angles P-C4'-P energy: -11.612
tors. eta vs tors. theta energy: -12.393
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -188.460930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.460930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.540878 (E_RNA)
where:
Base-Base interactions energy: -123.991
where: short stacking energy: -42.832
Base-Backbone interact. energy: -0.444
local terms energy: -64.297250
where:
bonds (distance) C4'-P energy: -14.865
bonds (distance) P-C4' energy: -15.991
flat angles C4'-P-C4' energy: -11.514
flat angles P-C4'-P energy: -12.045
tors. eta vs tors. theta energy: -9.883
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -193.366717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.366717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.849003 (E_RNA)
where:
Base-Base interactions energy: -133.520
where: short stacking energy: -50.070
Base-Backbone interact. energy: -0.814
local terms energy: -59.515714
where:
bonds (distance) C4'-P energy: -16.607
bonds (distance) P-C4' energy: -15.746
flat angles C4'-P-C4' energy: -13.621
flat angles P-C4'-P energy: -6.860
tors. eta vs tors. theta energy: -6.681
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -181.251928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.251928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.260037 (E_RNA)
where:
Base-Base interactions energy: -123.550
where: short stacking energy: -45.212
Base-Backbone interact. energy: -0.698
local terms energy: -59.011637
where:
bonds (distance) C4'-P energy: -17.836
bonds (distance) P-C4' energy: -10.694
flat angles C4'-P-C4' energy: -12.921
flat angles P-C4'-P energy: -11.608
tors. eta vs tors. theta energy: -5.953
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: 6, replica: 8
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -189.390441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.390441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.906177 (E_RNA)
where:
Base-Base interactions energy: -127.596
where: short stacking energy: -47.396
Base-Backbone interact. energy: -2.235
local terms energy: -61.516962
where:
bonds (distance) C4'-P energy: -15.401
bonds (distance) P-C4' energy: -14.817
flat angles C4'-P-C4' energy: -13.191
flat angles P-C4'-P energy: -10.774
tors. eta vs tors. theta energy: -7.335
Dist. restrs. and SS energy: 0.516 (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: 1
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -94.921559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.921559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.898303 (E_RNA)
where:
Base-Base interactions energy: -57.809
where: short stacking energy: -27.431
Base-Backbone interact. energy: 0.663
local terms energy: -48.752862
where:
bonds (distance) C4'-P energy: -12.899
bonds (distance) P-C4' energy: -15.570
flat angles C4'-P-C4' energy: -13.235
flat angles P-C4'-P energy: -10.175
tors. eta vs tors. theta energy: 3.126
Dist. restrs. and SS energy: 10.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -82.907937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.907937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.744882 (E_RNA)
where:
Base-Base interactions energy: -53.618
where: short stacking energy: -17.361
Base-Backbone interact. energy: -0.027
local terms energy: -41.100056
where:
bonds (distance) C4'-P energy: -15.499
bonds (distance) P-C4' energy: -20.391
flat angles C4'-P-C4' energy: -4.793
flat angles P-C4'-P energy: 0.543
tors. eta vs tors. theta energy: -0.960
Dist. restrs. and SS energy: 11.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -245.563876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.563876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.819068 (E_RNA)
where:
Base-Base interactions energy: -163.911
where: short stacking energy: -69.944
Base-Backbone interact. energy: -0.230
local terms energy: -84.313104
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -19.953
flat angles C4'-P-C4' energy: -16.999
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -19.099
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -204.479376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.479376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.877471 (E_RNA)
where:
Base-Base interactions energy: -134.887
where: short stacking energy: -49.013
Base-Backbone interact. energy: -1.262
local terms energy: -68.888242
where:
bonds (distance) C4'-P energy: -8.622
bonds (distance) P-C4' energy: -20.147
flat angles C4'-P-C4' energy: -15.180
flat angles P-C4'-P energy: -13.212
tors. eta vs tors. theta energy: -11.727
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -198.903654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.903654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.099007 (E_RNA)
where:
Base-Base interactions energy: -133.947
where: short stacking energy: -44.761
Base-Backbone interact. energy: -0.541
local terms energy: -64.610685
where:
bonds (distance) C4'-P energy: -15.239
bonds (distance) P-C4' energy: -14.048
flat angles C4'-P-C4' energy: -15.707
flat angles P-C4'-P energy: -9.391
tors. eta vs tors. theta energy: -10.226
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -197.096112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.096112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.556491 (E_RNA)
where:
Base-Base interactions energy: -135.550
where: short stacking energy: -44.778
Base-Backbone interact. energy: -0.871
local terms energy: -61.135751
where:
bonds (distance) C4'-P energy: -10.895
bonds (distance) P-C4' energy: -16.898
flat angles C4'-P-C4' energy: -12.570
flat angles P-C4'-P energy: -13.085
tors. eta vs tors. theta energy: -7.688
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: 5
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -174.298402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.298402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.093721 (E_RNA)
where:
Base-Base interactions energy: -110.917
where: short stacking energy: -42.606
Base-Backbone interact. energy: -1.071
local terms energy: -65.104981
where:
bonds (distance) C4'-P energy: -15.249
bonds (distance) P-C4' energy: -16.423
flat angles C4'-P-C4' energy: -12.524
flat angles P-C4'-P energy: -10.986
tors. eta vs tors. theta energy: -9.923
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: 6, replica: 8
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -195.757985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.757985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.051806 (E_RNA)
where:
Base-Base interactions energy: -130.413
where: short stacking energy: -43.405
Base-Backbone interact. energy: -0.886
local terms energy: -67.312629
where:
bonds (distance) C4'-P energy: -16.028
bonds (distance) P-C4' energy: -17.143
flat angles C4'-P-C4' energy: -15.240
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -8.492
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -91.943350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.943350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.872336 (E_RNA)
where:
Base-Base interactions energy: -54.209
where: short stacking energy: -22.101
Base-Backbone interact. energy: 0.511
local terms energy: -47.174100
where:
bonds (distance) C4'-P energy: -15.216
bonds (distance) P-C4' energy: -11.599
flat angles C4'-P-C4' energy: -8.353
flat angles P-C4'-P energy: -7.089
tors. eta vs tors. theta energy: -4.917
Dist. restrs. and SS energy: 8.929 (S_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: -89.936517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.936517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.603944 (E_RNA)
where:
Base-Base interactions energy: -54.009
where: short stacking energy: -21.583
Base-Backbone interact. energy: 0.281
local terms energy: -49.323866
where:
bonds (distance) C4'-P energy: -11.594
bonds (distance) P-C4' energy: -15.858
flat angles C4'-P-C4' energy: -14.594
flat angles P-C4'-P energy: -6.457
tors. eta vs tors. theta energy: -0.821
Dist. restrs. and SS energy: 12.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -228.336136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.336136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.919873 (E_RNA)
where:
Base-Base interactions energy: -156.081
where: short stacking energy: -67.352
Base-Backbone interact. energy: -0.166
local terms energy: -75.215416
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -16.250
flat angles C4'-P-C4' energy: -16.619
flat angles P-C4'-P energy: -8.438
tors. eta vs tors. theta energy: -17.176
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.542 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -197.619900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.619900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.396228 (E_RNA)
where:
Base-Base interactions energy: -134.673
where: short stacking energy: -50.174
Base-Backbone interact. energy: 0.092
local terms energy: -64.815222
where:
bonds (distance) C4'-P energy: -16.821
bonds (distance) P-C4' energy: -15.951
flat angles C4'-P-C4' energy: -12.313
flat angles P-C4'-P energy: -7.060
tors. eta vs tors. theta energy: -12.670
Dist. restrs. and SS energy: 1.776 (S_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: 204
Temperature: 1.028571
Total energy: -207.566331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.566331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.835639 (E_RNA)
where:
Base-Base interactions energy: -136.577
where: short stacking energy: -48.766
Base-Backbone interact. energy: -0.678
local terms energy: -70.580588
where:
bonds (distance) C4'-P energy: -17.998
bonds (distance) P-C4' energy: -15.975
flat angles C4'-P-C4' energy: -16.639
flat angles P-C4'-P energy: -8.590
tors. eta vs tors. theta energy: -11.378
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -201.926679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.926679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.164179 (E_RNA)
where:
Base-Base interactions energy: -136.257
where: short stacking energy: -47.447
Base-Backbone interact. energy: -0.655
local terms energy: -67.042435
where:
bonds (distance) C4'-P energy: -14.090
bonds (distance) P-C4' energy: -19.514
flat angles C4'-P-C4' energy: -13.237
flat angles P-C4'-P energy: -8.973
tors. eta vs tors. theta energy: -11.229
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -188.872657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.872657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.633131 (E_RNA)
where:
Base-Base interactions energy: -121.333
where: short stacking energy: -46.094
Base-Backbone interact. energy: -1.079
local terms energy: -67.677335
where:
bonds (distance) C4'-P energy: -12.998
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -14.803
flat angles P-C4'-P energy: -12.307
tors. eta vs tors. theta energy: -10.233
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -185.950652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.950652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.085491 (E_RNA)
where:
Base-Base interactions energy: -117.147
where: short stacking energy: -34.500
Base-Backbone interact. energy: -0.361
local terms energy: -69.577628
where:
bonds (distance) C4'-P energy: -17.958
bonds (distance) P-C4' energy: -14.507
flat angles C4'-P-C4' energy: -15.960
flat angles P-C4'-P energy: -12.331
tors. eta vs tors. theta energy: -8.821
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -99.275048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.275048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.955949 (E_RNA)
where:
Base-Base interactions energy: -61.124
where: short stacking energy: -19.338
Base-Backbone interact. energy: 0.179
local terms energy: -45.805082
where:
bonds (distance) C4'-P energy: -9.515
bonds (distance) P-C4' energy: -13.545
flat angles C4'-P-C4' energy: -7.079
flat angles P-C4'-P energy: -14.263
tors. eta vs tors. theta energy: -1.403
Dist. restrs. and SS energy: 6.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -86.250117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.250117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.868628 (E_RNA)
where:
Base-Base interactions energy: -53.291
where: short stacking energy: -18.956
Base-Backbone interact. energy: -1.530
local terms energy: -42.047736
where:
bonds (distance) C4'-P energy: -13.746
bonds (distance) P-C4' energy: -15.720
flat angles C4'-P-C4' energy: -7.019
flat angles P-C4'-P energy: -4.725
tors. eta vs tors. theta energy: -0.838
Dist. restrs. and SS energy: 10.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -242.990429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.990429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.722324 (E_RNA)
where:
Base-Base interactions energy: -160.968
where: short stacking energy: -72.935
Base-Backbone interact. energy: -0.280
local terms energy: -82.549450
where:
bonds (distance) C4'-P energy: -14.215
bonds (distance) P-C4' energy: -17.573
flat angles C4'-P-C4' energy: -14.480
flat angles P-C4'-P energy: -14.073
tors. eta vs tors. theta energy: -22.209
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -216.486825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.486825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.680430 (E_RNA)
where:
Base-Base interactions energy: -144.862
where: short stacking energy: -54.847
Base-Backbone interact. energy: 0.351
local terms energy: -72.169626
where:
bonds (distance) C4'-P energy: -14.417
bonds (distance) P-C4' energy: -19.327
flat angles C4'-P-C4' energy: -15.960
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -10.572
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: 7
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -197.243556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.243556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.816683 (E_RNA)
where:
Base-Base interactions energy: -133.039
where: short stacking energy: -47.377
Base-Backbone interact. energy: -1.092
local terms energy: -64.153459
where:
bonds (distance) C4'-P energy: -8.502
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -14.300
flat angles P-C4'-P energy: -12.249
tors. eta vs tors. theta energy: -10.455
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -202.712991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.712991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.850524 (E_RNA)
where:
Base-Base interactions energy: -134.028
where: short stacking energy: -53.253
Base-Backbone interact. energy: -0.699
local terms energy: -68.568004
where:
bonds (distance) C4'-P energy: -12.791
bonds (distance) P-C4' energy: -17.306
flat angles C4'-P-C4' energy: -16.171
flat angles P-C4'-P energy: -9.387
tors. eta vs tors. theta energy: -12.912
Dist. restrs. and SS energy: 0.138 (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: 205
Temperature: 1.157143
Total energy: -199.069958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.069958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.415193 (E_RNA)
where:
Base-Base interactions energy: -129.976
where: short stacking energy: -46.975
Base-Backbone interact. energy: -0.531
local terms energy: -70.999123
where:
bonds (distance) C4'-P energy: -16.339
bonds (distance) P-C4' energy: -15.824
flat angles C4'-P-C4' energy: -15.934
flat angles P-C4'-P energy: -12.812
tors. eta vs tors. theta energy: -10.089
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -173.000407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.000407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.373262 (E_RNA)
where:
Base-Base interactions energy: -111.555
where: short stacking energy: -33.803
Base-Backbone interact. energy: 0.534
local terms energy: -63.352041
where:
bonds (distance) C4'-P energy: -14.867
bonds (distance) P-C4' energy: -14.458
flat angles C4'-P-C4' energy: -16.965
flat angles P-C4'-P energy: -6.130
tors. eta vs tors. theta energy: -10.931
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -118.603311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.603311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.730303 (E_RNA)
where:
Base-Base interactions energy: -72.328
where: short stacking energy: -20.242
Base-Backbone interact. energy: -0.439
local terms energy: -49.156961
where:
bonds (distance) C4'-P energy: -9.582
bonds (distance) P-C4' energy: -19.633
flat angles C4'-P-C4' energy: -5.165
flat angles P-C4'-P energy: -8.880
tors. eta vs tors. theta energy: -5.897
Dist. restrs. and SS energy: 3.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -91.783921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.783921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.247636 (E_RNA)
where:
Base-Base interactions energy: -64.138
where: short stacking energy: -15.956
Base-Backbone interact. energy: -0.530
local terms energy: -39.579926
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -13.391
flat angles C4'-P-C4' energy: -10.534
flat angles P-C4'-P energy: -3.539
tors. eta vs tors. theta energy: 4.272
Dist. restrs. and SS energy: 12.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -245.160049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.160049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.276853 (E_RNA)
where:
Base-Base interactions energy: -155.513
where: short stacking energy: -64.375
Base-Backbone interact. energy: -0.302
local terms energy: -89.462148
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -19.961
flat angles P-C4'-P energy: -14.716
tors. eta vs tors. theta energy: -18.953
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -209.476849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.476849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.575133 (E_RNA)
where:
Base-Base interactions energy: -136.411
where: short stacking energy: -43.828
Base-Backbone interact. energy: 1.142
local terms energy: -74.305998
where:
bonds (distance) C4'-P energy: -17.091
bonds (distance) P-C4' energy: -16.970
flat angles C4'-P-C4' energy: -14.247
flat angles P-C4'-P energy: -14.304
tors. eta vs tors. theta energy: -11.694
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: 8
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -209.105057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.105057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.669395 (E_RNA)
where:
Base-Base interactions energy: -141.991
where: short stacking energy: -59.710
Base-Backbone interact. energy: -0.736
local terms energy: -66.979200
where:
bonds (distance) C4'-P energy: -13.022
bonds (distance) P-C4' energy: -15.554
flat angles C4'-P-C4' energy: -15.536
flat angles P-C4'-P energy: -6.862
tors. eta vs tors. theta energy: -16.005
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -194.914331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.914331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.114046 (E_RNA)
where:
Base-Base interactions energy: -130.281
where: short stacking energy: -41.615
Base-Backbone interact. energy: -1.898
local terms energy: -64.160742
where:
bonds (distance) C4'-P energy: -18.383
bonds (distance) P-C4' energy: -12.069
flat angles C4'-P-C4' energy: -13.886
flat angles P-C4'-P energy: -7.461
tors. eta vs tors. theta energy: -12.361
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -205.817569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.817569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.065602 (E_RNA)
where:
Base-Base interactions energy: -134.784
where: short stacking energy: -51.410
Base-Backbone interact. energy: -1.300
local terms energy: -69.981951
where:
bonds (distance) C4'-P energy: -19.199
bonds (distance) P-C4' energy: -18.836
flat angles C4'-P-C4' energy: -11.647
flat angles P-C4'-P energy: -9.148
tors. eta vs tors. theta energy: -11.151
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: 6, replica: 2
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -169.465216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.465216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.845507 (E_RNA)
where:
Base-Base interactions energy: -128.621
where: short stacking energy: -38.220
Base-Backbone interact. energy: -0.144
local terms energy: -49.079884
where:
bonds (distance) C4'-P energy: -11.148
bonds (distance) P-C4' energy: -14.586
flat angles C4'-P-C4' energy: -10.264
flat angles P-C4'-P energy: -4.753
tors. eta vs tors. theta energy: -8.329
Dist. restrs. and SS energy: 3.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.999 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -109.288419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.288419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.790981 (E_RNA)
where:
Base-Base interactions energy: -69.058
where: short stacking energy: -27.341
Base-Backbone interact. energy: 0.425
local terms energy: -52.157311
where:
bonds (distance) C4'-P energy: -18.695
bonds (distance) P-C4' energy: -13.248
flat angles C4'-P-C4' energy: -9.452
flat angles P-C4'-P energy: -7.678
tors. eta vs tors. theta energy: -3.085
Dist. restrs. and SS energy: 11.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -129.916008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.916008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.335109 (E_RNA)
where:
Base-Base interactions energy: -90.637
where: short stacking energy: -31.434
Base-Backbone interact. energy: -0.326
local terms energy: -50.173737
where:
bonds (distance) C4'-P energy: -10.348
bonds (distance) P-C4' energy: -19.789
flat angles C4'-P-C4' energy: -9.534
flat angles P-C4'-P energy: -1.942
tors. eta vs tors. theta energy: -8.561
Dist. restrs. and SS energy: 8.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -223.500379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.500379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.519494 (E_RNA)
where:
Base-Base interactions energy: -152.383
where: short stacking energy: -62.727
Base-Backbone interact. energy: -0.140
local terms energy: -70.996415
where:
bonds (distance) C4'-P energy: -16.164
bonds (distance) P-C4' energy: -14.634
flat angles C4'-P-C4' energy: -14.673
flat angles P-C4'-P energy: -10.444
tors. eta vs tors. theta energy: -15.081
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -218.543317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.543317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.999437 (E_RNA)
where:
Base-Base interactions energy: -142.223
where: short stacking energy: -54.718
Base-Backbone interact. energy: -2.046
local terms energy: -74.729784
where:
bonds (distance) C4'-P energy: -18.918
bonds (distance) P-C4' energy: -16.892
flat angles C4'-P-C4' energy: -13.541
flat angles P-C4'-P energy: -13.646
tors. eta vs tors. theta energy: -11.732
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: 8
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -207.107659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.107659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.242511 (E_RNA)
where:
Base-Base interactions energy: -135.624
where: short stacking energy: -53.971
Base-Backbone interact. energy: -0.481
local terms energy: -72.685840
where:
bonds (distance) C4'-P energy: -11.543
bonds (distance) P-C4' energy: -20.247
flat angles C4'-P-C4' energy: -15.966
flat angles P-C4'-P energy: -12.415
tors. eta vs tors. theta energy: -12.516
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -194.978922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.978922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.838105 (E_RNA)
where:
Base-Base interactions energy: -131.934
where: short stacking energy: -42.240
Base-Backbone interact. energy: -1.502
local terms energy: -62.401983
where:
bonds (distance) C4'-P energy: -14.224
bonds (distance) P-C4' energy: -13.888
flat angles C4'-P-C4' energy: -13.727
flat angles P-C4'-P energy: -9.429
tors. eta vs tors. theta energy: -11.135
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -206.558645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.558645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.186629 (E_RNA)
where:
Base-Base interactions energy: -136.033
where: short stacking energy: -48.013
Base-Backbone interact. energy: -0.164
local terms energy: -71.857001
where:
bonds (distance) C4'-P energy: -14.575
bonds (distance) P-C4' energy: -14.937
flat angles C4'-P-C4' energy: -19.788
flat angles P-C4'-P energy: -10.611
tors. eta vs tors. theta energy: -11.947
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -185.007887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.007887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.543945 (E_RNA)
where:
Base-Base interactions energy: -123.294
where: short stacking energy: -41.269
Base-Backbone interact. energy: 0.410
local terms energy: -63.101050
where:
bonds (distance) C4'-P energy: -11.591
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -14.200
flat angles P-C4'-P energy: -11.495
tors. eta vs tors. theta energy: -7.588
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -113.640007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.640007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.689996 (E_RNA)
where:
Base-Base interactions energy: -72.647
where: short stacking energy: -29.435
Base-Backbone interact. energy: 0.297
local terms energy: -44.340801
where:
bonds (distance) C4'-P energy: -15.851
bonds (distance) P-C4' energy: -11.006
flat angles C4'-P-C4' energy: -10.612
flat angles P-C4'-P energy: -3.812
tors. eta vs tors. theta energy: -3.060
Dist. restrs. and SS energy: 3.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -118.685326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.685326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.113826 (E_RNA)
where:
Base-Base interactions energy: -84.756
where: short stacking energy: -26.177
Base-Backbone interact. energy: -0.661
local terms energy: -41.688107
where:
bonds (distance) C4'-P energy: -14.455
bonds (distance) P-C4' energy: -10.700
flat angles C4'-P-C4' energy: -7.416
flat angles P-C4'-P energy: -7.914
tors. eta vs tors. theta energy: -1.203
Dist. restrs. and SS energy: 5.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.991 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -227.428638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.428638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.665162 (E_RNA)
where:
Base-Base interactions energy: -142.838
where: short stacking energy: -56.201
Base-Backbone interact. energy: -0.102
local terms energy: -84.724671
where:
bonds (distance) C4'-P energy: -18.846
bonds (distance) P-C4' energy: -16.387
flat angles C4'-P-C4' energy: -18.777
flat angles P-C4'-P energy: -12.356
tors. eta vs tors. theta energy: -18.359
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -220.618602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.618602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.430452 (E_RNA)
where:
Base-Base interactions energy: -146.263
where: short stacking energy: -59.045
Base-Backbone interact. energy: -2.346
local terms energy: -72.821386
where:
bonds (distance) C4'-P energy: -14.720
bonds (distance) P-C4' energy: -16.888
flat angles C4'-P-C4' energy: -18.178
flat angles P-C4'-P energy: -10.711
tors. eta vs tors. theta energy: -12.324
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -205.601968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.601968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.041639 (E_RNA)
where:
Base-Base interactions energy: -142.256
where: short stacking energy: -56.196
Base-Backbone interact. energy: -0.283
local terms energy: -63.763331
where:
bonds (distance) C4'-P energy: -12.608
bonds (distance) P-C4' energy: -15.263
flat angles C4'-P-C4' energy: -9.500
flat angles P-C4'-P energy: -12.968
tors. eta vs tors. theta energy: -13.424
Dist. restrs. and SS energy: 0.440 (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: 5
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -199.715328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.715328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.596110 (E_RNA)
where:
Base-Base interactions energy: -129.751
where: short stacking energy: -56.543
Base-Backbone interact. energy: -2.455
local terms energy: -70.389877
where:
bonds (distance) C4'-P energy: -12.380
bonds (distance) P-C4' energy: -16.279
flat angles C4'-P-C4' energy: -13.971
flat angles P-C4'-P energy: -13.868
tors. eta vs tors. theta energy: -13.892
Dist. restrs. and SS energy: 2.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -198.459514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.459514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.603411 (E_RNA)
where:
Base-Base interactions energy: -132.914
where: short stacking energy: -52.852
Base-Backbone interact. energy: -0.467
local terms energy: -65.222599
where:
bonds (distance) C4'-P energy: -13.241
bonds (distance) P-C4' energy: -18.619
flat angles C4'-P-C4' energy: -11.152
flat angles P-C4'-P energy: -10.957
tors. eta vs tors. theta energy: -11.254
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -189.558139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.558139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.335219 (E_RNA)
where:
Base-Base interactions energy: -125.646
where: short stacking energy: -43.720
Base-Backbone interact. energy: -0.780
local terms energy: -64.684611
where:
bonds (distance) C4'-P energy: -12.924
bonds (distance) P-C4' energy: -16.956
flat angles C4'-P-C4' energy: -10.474
flat angles P-C4'-P energy: -12.499
tors. eta vs tors. theta energy: -11.831
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -99.880597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.880597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.680625 (E_RNA)
where:
Base-Base interactions energy: -56.803
where: short stacking energy: -20.789
Base-Backbone interact. energy: -0.663
local terms energy: -51.214266
where:
bonds (distance) C4'-P energy: -13.731
bonds (distance) P-C4' energy: -17.420
flat angles C4'-P-C4' energy: -10.282
flat angles P-C4'-P energy: -10.031
tors. eta vs tors. theta energy: 0.250
Dist. restrs. and SS energy: 8.800 (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: 4
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -110.832865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.832865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.781407 (E_RNA)
where:
Base-Base interactions energy: -62.289
where: short stacking energy: -26.210
Base-Backbone interact. energy: -0.550
local terms energy: -56.394390
where:
bonds (distance) C4'-P energy: -13.167
bonds (distance) P-C4' energy: -15.355
flat angles C4'-P-C4' energy: -12.393
flat angles P-C4'-P energy: -10.246
tors. eta vs tors. theta energy: -5.233
Dist. restrs. and SS energy: 7.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -235.501569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.501569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.679156 (E_RNA)
where:
Base-Base interactions energy: -153.425
where: short stacking energy: -70.565
Base-Backbone interact. energy: -0.121
local terms energy: -82.521260
where:
bonds (distance) C4'-P energy: -15.011
bonds (distance) P-C4' energy: -17.707
flat angles C4'-P-C4' energy: -15.848
flat angles P-C4'-P energy: -12.789
tors. eta vs tors. theta energy: -21.167
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -206.939912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.939912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.758873 (E_RNA)
where:
Base-Base interactions energy: -134.141
where: short stacking energy: -53.348
Base-Backbone interact. energy: -0.433
local terms energy: -73.526564
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -14.287
flat angles P-C4'-P energy: -14.009
tors. eta vs tors. theta energy: -12.486
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -218.031408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.031408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.139585 (E_RNA)
where:
Base-Base interactions energy: -134.368
where: short stacking energy: -48.992
Base-Backbone interact. energy: -1.395
local terms energy: -82.376056
where:
bonds (distance) C4'-P energy: -18.840
bonds (distance) P-C4' energy: -20.554
flat angles C4'-P-C4' energy: -15.395
flat angles P-C4'-P energy: -14.223
tors. eta vs tors. theta energy: -13.365
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -202.674471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.674471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.053355 (E_RNA)
where:
Base-Base interactions energy: -141.038
where: short stacking energy: -51.994
Base-Backbone interact. energy: -0.983
local terms energy: -63.895097
where:
bonds (distance) C4'-P energy: -10.867
bonds (distance) P-C4' energy: -17.836
flat angles C4'-P-C4' energy: -11.747
flat angles P-C4'-P energy: -12.275
tors. eta vs tors. theta energy: -11.170
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -179.452133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.452133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.170082 (E_RNA)
where:
Base-Base interactions energy: -125.962
where: short stacking energy: -48.838
Base-Backbone interact. energy: -0.533
local terms energy: -54.556275
where:
bonds (distance) C4'-P energy: -13.659
bonds (distance) P-C4' energy: -15.263
flat angles C4'-P-C4' energy: -10.840
flat angles P-C4'-P energy: -8.505
tors. eta vs tors. theta energy: -6.290
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -180.738144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.738144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.393478 (E_RNA)
where:
Base-Base interactions energy: -121.938
where: short stacking energy: -39.885
Base-Backbone interact. energy: -0.865
local terms energy: -58.632825
where:
bonds (distance) C4'-P energy: -15.296
bonds (distance) P-C4' energy: -11.318
flat angles C4'-P-C4' energy: -12.836
flat angles P-C4'-P energy: -7.968
tors. eta vs tors. theta energy: -11.216
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -120.171766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.171766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.293989 (E_RNA)
where:
Base-Base interactions energy: -67.152
where: short stacking energy: -24.990
Base-Backbone interact. energy: -0.390
local terms energy: -63.751890
where:
bonds (distance) C4'-P energy: -19.675
bonds (distance) P-C4' energy: -13.914
flat angles C4'-P-C4' energy: -12.118
flat angles P-C4'-P energy: -12.359
tors. eta vs tors. theta energy: -5.685
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: 209
Temperature: 1.350000
Total energy: -94.340911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.340911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.834314 (E_RNA)
where:
Base-Base interactions energy: -63.621
where: short stacking energy: -26.984
Base-Backbone interact. energy: -0.866
local terms energy: -51.071642
where:
bonds (distance) C4'-P energy: -18.433
bonds (distance) P-C4' energy: -14.085
flat angles C4'-P-C4' energy: -8.297
flat angles P-C4'-P energy: -8.268
tors. eta vs tors. theta energy: -1.988
Dist. restrs. and SS energy: 19.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -240.764553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.764553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.986708 (E_RNA)
where:
Base-Base interactions energy: -162.362
where: short stacking energy: -66.124
Base-Backbone interact. energy: -0.145
local terms energy: -79.508359
where:
bonds (distance) C4'-P energy: -18.266
bonds (distance) P-C4' energy: -16.948
flat angles C4'-P-C4' energy: -17.467
flat angles P-C4'-P energy: -8.853
tors. eta vs tors. theta energy: -17.973
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -211.491154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.491154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.822232 (E_RNA)
where:
Base-Base interactions energy: -133.460
where: short stacking energy: -49.564
Base-Backbone interact. energy: -0.909
local terms energy: -77.453246
where:
bonds (distance) C4'-P energy: -18.699
bonds (distance) P-C4' energy: -18.154
flat angles C4'-P-C4' energy: -17.230
flat angles P-C4'-P energy: -11.814
tors. eta vs tors. theta energy: -11.556
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -206.730661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.730661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.391502 (E_RNA)
where:
Base-Base interactions energy: -140.761
where: short stacking energy: -54.839
Base-Backbone interact. energy: -1.267
local terms energy: -66.138544
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -16.146
flat angles P-C4'-P energy: -8.924
tors. eta vs tors. theta energy: -7.576
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -211.640785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.220935 (E_RNA)
where:
Base-Base interactions energy: -138.497
where: short stacking energy: -49.020
Base-Backbone interact. energy: -0.754
local terms energy: -72.970686
where:
bonds (distance) C4'-P energy: -15.495
bonds (distance) P-C4' energy: -16.325
flat angles C4'-P-C4' energy: -18.984
flat angles P-C4'-P energy: -6.882
tors. eta vs tors. theta energy: -15.284
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: 5, replica: 7
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -184.284338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.284338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.804475 (E_RNA)
where:
Base-Base interactions energy: -128.181
where: short stacking energy: -46.264
Base-Backbone interact. energy: -0.644
local terms energy: -55.978636
where:
bonds (distance) C4'-P energy: -13.155
bonds (distance) P-C4' energy: -6.867
flat angles C4'-P-C4' energy: -14.256
flat angles P-C4'-P energy: -10.464
tors. eta vs tors. theta energy: -11.237
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -176.599859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.599859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.743086 (E_RNA)
where:
Base-Base interactions energy: -112.324
where: short stacking energy: -40.917
Base-Backbone interact. energy: -0.244
local terms energy: -65.174778
where:
bonds (distance) C4'-P energy: -15.292
bonds (distance) P-C4' energy: -16.207
flat angles C4'-P-C4' energy: -14.587
flat angles P-C4'-P energy: -6.033
tors. eta vs tors. theta energy: -13.056
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -135.193978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.193978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.191448 (E_RNA)
where:
Base-Base interactions energy: -91.425
where: short stacking energy: -31.509
Base-Backbone interact. energy: -0.297
local terms energy: -53.657275
where:
bonds (distance) C4'-P energy: -17.871
bonds (distance) P-C4' energy: -12.518
flat angles C4'-P-C4' energy: -10.463
flat angles P-C4'-P energy: -4.912
tors. eta vs tors. theta energy: -7.894
Dist. restrs. and SS energy: 7.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -88.772620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.772620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.553262 (E_RNA)
where:
Base-Base interactions energy: -53.169
where: short stacking energy: -23.358
Base-Backbone interact. energy: -0.481
local terms energy: -42.903801
where:
bonds (distance) C4'-P energy: -13.684
bonds (distance) P-C4' energy: -9.952
flat angles C4'-P-C4' energy: -8.597
flat angles P-C4'-P energy: -9.058
tors. eta vs tors. theta energy: -1.612
Dist. restrs. and SS energy: 7.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -240.055510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.055510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.182884 (E_RNA)
where:
Base-Base interactions energy: -156.412
where: short stacking energy: -65.825
Base-Backbone interact. energy: -0.171
local terms energy: -83.795189
where:
bonds (distance) C4'-P energy: -15.456
bonds (distance) P-C4' energy: -19.789
flat angles C4'-P-C4' energy: -18.627
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: -19.688
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -199.220447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.220447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.909294 (E_RNA)
where:
Base-Base interactions energy: -131.538
where: short stacking energy: -38.830
Base-Backbone interact. energy: -0.615
local terms energy: -68.540965
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -17.491
flat angles C4'-P-C4' energy: -12.025
flat angles P-C4'-P energy: -10.122
tors. eta vs tors. theta energy: -12.994
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -212.578398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.578398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.804570 (E_RNA)
where:
Base-Base interactions energy: -136.331
where: short stacking energy: -55.478
Base-Backbone interact. energy: -0.409
local terms energy: -76.064012
where:
bonds (distance) C4'-P energy: -15.640
bonds (distance) P-C4' energy: -13.698
flat angles C4'-P-C4' energy: -17.865
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: -16.138
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -203.644782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.644782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.886904 (E_RNA)
where:
Base-Base interactions energy: -137.271
where: short stacking energy: -55.116
Base-Backbone interact. energy: -1.517
local terms energy: -65.098241
where:
bonds (distance) C4'-P energy: -13.303
bonds (distance) P-C4' energy: -13.077
flat angles C4'-P-C4' energy: -13.037
flat angles P-C4'-P energy: -12.815
tors. eta vs tors. theta energy: -12.866
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -190.474568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.474568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.838738 (E_RNA)
where:
Base-Base interactions energy: -125.612
where: short stacking energy: -49.422
Base-Backbone interact. energy: -0.946
local terms energy: -65.028599
where:
bonds (distance) C4'-P energy: -14.524
bonds (distance) P-C4' energy: -13.056
flat angles C4'-P-C4' energy: -15.294
flat angles P-C4'-P energy: -10.014
tors. eta vs tors. theta energy: -12.140
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -175.885588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.885588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.111837 (E_RNA)
where:
Base-Base interactions energy: -131.051
where: short stacking energy: -47.750
Base-Backbone interact. energy: -0.390
local terms energy: -44.670810
where:
bonds (distance) C4'-P energy: -9.665
bonds (distance) P-C4' energy: -12.024
flat angles C4'-P-C4' energy: -6.595
flat angles P-C4'-P energy: -7.468
tors. eta vs tors. theta energy: -8.919
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: 7, replica: 1
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -146.780190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.780190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.144438 (E_RNA)
where:
Base-Base interactions energy: -107.168
where: short stacking energy: -41.105
Base-Backbone interact. energy: -0.271
local terms energy: -44.949185
where:
bonds (distance) C4'-P energy: -10.863
bonds (distance) P-C4' energy: -14.959
flat angles C4'-P-C4' energy: -9.870
flat angles P-C4'-P energy: 2.655
tors. eta vs tors. theta energy: -11.913
Dist. restrs. and SS energy: 5.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -94.739046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.739046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.427230 (E_RNA)
where:
Base-Base interactions energy: -62.565
where: short stacking energy: -24.386
Base-Backbone interact. energy: 0.644
local terms energy: -44.506675
where:
bonds (distance) C4'-P energy: -10.211
bonds (distance) P-C4' energy: -14.589
flat angles C4'-P-C4' energy: -12.495
flat angles P-C4'-P energy: -4.371
tors. eta vs tors. theta energy: -2.841
Dist. restrs. and SS energy: 11.688 (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: 6
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -234.299964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.299964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.380662 (E_RNA)
where:
Base-Base interactions energy: -156.008
where: short stacking energy: -68.421
Base-Backbone interact. energy: -0.164
local terms energy: -79.219049
where:
bonds (distance) C4'-P energy: -14.529
bonds (distance) P-C4' energy: -13.562
flat angles C4'-P-C4' energy: -18.486
flat angles P-C4'-P energy: -14.814
tors. eta vs tors. theta energy: -17.827
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -224.750737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.750737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.915319 (E_RNA)
where:
Base-Base interactions energy: -144.748
where: short stacking energy: -54.553
Base-Backbone interact. energy: -1.212
local terms energy: -79.754832
where:
bonds (distance) C4'-P energy: -18.595
bonds (distance) P-C4' energy: -15.180
flat angles C4'-P-C4' energy: -19.371
flat angles P-C4'-P energy: -16.068
tors. eta vs tors. theta energy: -10.541
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -206.110596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.110596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.173422 (E_RNA)
where:
Base-Base interactions energy: -137.774
where: short stacking energy: -47.694
Base-Backbone interact. energy: -0.541
local terms energy: -67.857882
where:
bonds (distance) C4'-P energy: -17.183
bonds (distance) P-C4' energy: -8.753
flat angles C4'-P-C4' energy: -18.434
flat angles P-C4'-P energy: -12.249
tors. eta vs tors. theta energy: -11.239
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -208.620467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.620467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.496871 (E_RNA)
where:
Base-Base interactions energy: -131.571
where: short stacking energy: -51.777
Base-Backbone interact. energy: -0.738
local terms energy: -77.187257
where:
bonds (distance) C4'-P energy: -15.028
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -13.423
flat angles P-C4'-P energy: -10.550
tors. eta vs tors. theta energy: -19.801
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -187.636278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.636278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.183149 (E_RNA)
where:
Base-Base interactions energy: -131.041
where: short stacking energy: -60.401
Base-Backbone interact. energy: -0.115
local terms energy: -57.030466
where:
bonds (distance) C4'-P energy: -13.299
bonds (distance) P-C4' energy: -8.721
flat angles C4'-P-C4' energy: -12.041
flat angles P-C4'-P energy: -7.661
tors. eta vs tors. theta energy: -15.308
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -165.034557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.034557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.026079 (E_RNA)
where:
Base-Base interactions energy: -112.369
where: short stacking energy: -37.073
Base-Backbone interact. energy: -0.348
local terms energy: -53.480024
where:
bonds (distance) C4'-P energy: -12.055
bonds (distance) P-C4' energy: -13.392
flat angles C4'-P-C4' energy: -15.637
flat angles P-C4'-P energy: -6.711
tors. eta vs tors. theta energy: -5.684
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -149.316475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.316475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.491267 (E_RNA)
where:
Base-Base interactions energy: -89.454
where: short stacking energy: -41.137
Base-Backbone interact. energy: -1.061
local terms energy: -60.975908
where:
bonds (distance) C4'-P energy: -14.476
bonds (distance) P-C4' energy: -10.762
flat angles C4'-P-C4' energy: -18.760
flat angles P-C4'-P energy: -5.373
tors. eta vs tors. theta energy: -11.605
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -112.591780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.591780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.643082 (E_RNA)
where:
Base-Base interactions energy: -73.061
where: short stacking energy: -22.935
Base-Backbone interact. energy: -0.744
local terms energy: -45.072044
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -12.333
flat angles C4'-P-C4' energy: -8.307
flat angles P-C4'-P energy: -8.146
tors. eta vs tors. theta energy: -0.014
Dist. restrs. and SS energy: 6.051 (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: 6
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -235.080512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.080512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.415565 (E_RNA)
where:
Base-Base interactions energy: -150.065
where: short stacking energy: -67.222
Base-Backbone interact. energy: -0.179
local terms energy: -85.172092
where:
bonds (distance) C4'-P energy: -20.305
bonds (distance) P-C4' energy: -16.846
flat angles C4'-P-C4' energy: -15.600
flat angles P-C4'-P energy: -14.286
tors. eta vs tors. theta energy: -18.135
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: 2, replica: 5
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -222.347247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.347247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.421518 (E_RNA)
where:
Base-Base interactions energy: -149.245
where: short stacking energy: -51.735
Base-Backbone interact. energy: -1.013
local terms energy: -72.602920
where:
bonds (distance) C4'-P energy: -13.435
bonds (distance) P-C4' energy: -17.294
flat angles C4'-P-C4' energy: -16.068
flat angles P-C4'-P energy: -15.556
tors. eta vs tors. theta energy: -10.250
Dist. restrs. and SS energy: 0.074 (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: 3
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -213.575619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.575619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.640023 (E_RNA)
where:
Base-Base interactions energy: -142.222
where: short stacking energy: -52.198
Base-Backbone interact. energy: -0.796
local terms energy: -70.622239
where:
bonds (distance) C4'-P energy: -15.324
bonds (distance) P-C4' energy: -16.919
flat angles C4'-P-C4' energy: -15.082
flat angles P-C4'-P energy: -12.858
tors. eta vs tors. theta energy: -10.439
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: 8
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -195.252660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.252660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.595269 (E_RNA)
where:
Base-Base interactions energy: -125.433
where: short stacking energy: -46.635
Base-Backbone interact. energy: 0.717
local terms energy: -71.879474
where:
bonds (distance) C4'-P energy: -16.350
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -12.049
flat angles P-C4'-P energy: -9.277
tors. eta vs tors. theta energy: -14.669
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -156.993281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.993281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.926430 (E_RNA)
where:
Base-Base interactions energy: -100.223
where: short stacking energy: -43.068
Base-Backbone interact. energy: 0.181
local terms energy: -62.176422
where:
bonds (distance) C4'-P energy: -16.521
bonds (distance) P-C4' energy: -14.600
flat angles C4'-P-C4' energy: -12.103
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -6.685
Dist. restrs. and SS energy: 4.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -169.614370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.614370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.955545 (E_RNA)
where:
Base-Base interactions energy: -110.892
where: short stacking energy: -53.577
Base-Backbone interact. energy: -0.219
local terms energy: -61.844456
where:
bonds (distance) C4'-P energy: -5.418
bonds (distance) P-C4' energy: -14.315
flat angles C4'-P-C4' energy: -17.289
flat angles P-C4'-P energy: -11.398
tors. eta vs tors. theta energy: -13.425
Dist. restrs. and SS energy: 3.341 (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: 2
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -168.620068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.620068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.161103 (E_RNA)
where:
Base-Base interactions energy: -123.707
where: short stacking energy: -50.302
Base-Backbone interact. energy: 3.739
local terms energy: -49.193351
where:
bonds (distance) C4'-P energy: -10.233
bonds (distance) P-C4' energy: -7.231
flat angles C4'-P-C4' energy: -12.034
flat angles P-C4'-P energy: -9.215
tors. eta vs tors. theta energy: -10.480
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -129.610066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.610066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.005010 (E_RNA)
where:
Base-Base interactions energy: -76.759
where: short stacking energy: -21.013
Base-Backbone interact. energy: -0.415
local terms energy: -54.830450
where:
bonds (distance) C4'-P energy: -10.510
bonds (distance) P-C4' energy: -18.548
flat angles C4'-P-C4' energy: -15.090
flat angles P-C4'-P energy: -7.049
tors. eta vs tors. theta energy: -3.634
Dist. restrs. and SS energy: 2.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -230.684450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.684450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.838710 (E_RNA)
where:
Base-Base interactions energy: -154.373
where: short stacking energy: -69.066
Base-Backbone interact. energy: -0.212
local terms energy: -76.254184
where:
bonds (distance) C4'-P energy: -10.658
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -15.967
flat angles P-C4'-P energy: -10.354
tors. eta vs tors. theta energy: -19.798
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -222.364212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.364212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.621634 (E_RNA)
where:
Base-Base interactions energy: -144.821
where: short stacking energy: -55.954
Base-Backbone interact. energy: -1.451
local terms energy: -76.349772
where:
bonds (distance) C4'-P energy: -17.886
bonds (distance) P-C4' energy: -15.720
flat angles C4'-P-C4' energy: -14.611
flat angles P-C4'-P energy: -13.469
tors. eta vs tors. theta energy: -14.665
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -208.577182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.577182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.670641 (E_RNA)
where:
Base-Base interactions energy: -137.286
where: short stacking energy: -55.263
Base-Backbone interact. energy: -1.450
local terms energy: -72.414611
where:
bonds (distance) C4'-P energy: -20.098
bonds (distance) P-C4' energy: -15.062
flat angles C4'-P-C4' energy: -11.981
flat angles P-C4'-P energy: -12.533
tors. eta vs tors. theta energy: -12.741
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -207.048461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.048461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.155704 (E_RNA)
where:
Base-Base interactions energy: -136.760
where: short stacking energy: -52.476
Base-Backbone interact. energy: -0.687
local terms energy: -69.708571
where:
bonds (distance) C4'-P energy: -15.916
bonds (distance) P-C4' energy: -13.319
flat angles C4'-P-C4' energy: -14.568
flat angles P-C4'-P energy: -12.323
tors. eta vs tors. theta energy: -13.583
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: 5, replica: 1
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -177.955159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.955159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.047495 (E_RNA)
where:
Base-Base interactions energy: -117.724
where: short stacking energy: -65.071
Base-Backbone interact. energy: -0.369
local terms energy: -68.954213
where:
bonds (distance) C4'-P energy: -9.876
bonds (distance) P-C4' energy: -14.257
flat angles C4'-P-C4' energy: -15.775
flat angles P-C4'-P energy: -8.759
tors. eta vs tors. theta energy: -20.286
Dist. restrs. and SS energy: 9.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -163.644205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.644205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.247023 (E_RNA)
where:
Base-Base interactions energy: -108.473
where: short stacking energy: -36.727
Base-Backbone interact. energy: -0.727
local terms energy: -58.325614
where:
bonds (distance) C4'-P energy: -17.514
bonds (distance) P-C4' energy: -13.225
flat angles C4'-P-C4' energy: -15.022
flat angles P-C4'-P energy: -1.589
tors. eta vs tors. theta energy: -10.975
Dist. restrs. and SS energy: 3.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -176.445695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.445695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.555378 (E_RNA)
where:
Base-Base interactions energy: -118.518
where: short stacking energy: -34.766
Base-Backbone interact. energy: -0.188
local terms energy: -58.792672
where:
bonds (distance) C4'-P energy: -15.549
bonds (distance) P-C4' energy: -16.909
flat angles C4'-P-C4' energy: -7.438
flat angles P-C4'-P energy: -10.057
tors. eta vs tors. theta energy: -8.839
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -110.218249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.218249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.039996 (E_RNA)
where:
Base-Base interactions energy: -77.657
where: short stacking energy: -24.411
Base-Backbone interact. energy: -0.410
local terms energy: -36.926602
where:
bonds (distance) C4'-P energy: -3.072
bonds (distance) P-C4' energy: -15.663
flat angles C4'-P-C4' energy: -8.402
flat angles P-C4'-P energy: -5.592
tors. eta vs tors. theta energy: -4.197
Dist. restrs. and SS energy: 3.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -231.671527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.671527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.809817 (E_RNA)
where:
Base-Base interactions energy: -146.602
where: short stacking energy: -59.457
Base-Backbone interact. energy: -0.112
local terms energy: -85.095681
where:
bonds (distance) C4'-P energy: -14.939
bonds (distance) P-C4' energy: -19.799
flat angles C4'-P-C4' energy: -17.110
flat angles P-C4'-P energy: -13.280
tors. eta vs tors. theta energy: -19.967
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: 5
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -228.195311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.195311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.224842 (E_RNA)
where:
Base-Base interactions energy: -155.729
where: short stacking energy: -59.880
Base-Backbone interact. energy: -1.404
local terms energy: -71.091277
where:
bonds (distance) C4'-P energy: -12.374
bonds (distance) P-C4' energy: -12.931
flat angles C4'-P-C4' energy: -18.679
flat angles P-C4'-P energy: -10.899
tors. eta vs tors. theta energy: -16.208
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -204.037957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.037957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.303185 (E_RNA)
where:
Base-Base interactions energy: -130.772
where: short stacking energy: -51.329
Base-Backbone interact. energy: -0.036
local terms energy: -75.089525
where:
bonds (distance) C4'-P energy: -15.944
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -14.224
flat angles P-C4'-P energy: -14.069
tors. eta vs tors. theta energy: -13.486
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -197.689339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.689339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.694277 (E_RNA)
where:
Base-Base interactions energy: -125.313
where: short stacking energy: -43.829
Base-Backbone interact. energy: -0.265
local terms energy: -74.116562
where:
bonds (distance) C4'-P energy: -13.001
bonds (distance) P-C4' energy: -17.747
flat angles C4'-P-C4' energy: -13.109
flat angles P-C4'-P energy: -10.968
tors. eta vs tors. theta energy: -19.291
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -194.107246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.107246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.292686 (E_RNA)
where:
Base-Base interactions energy: -122.500
where: short stacking energy: -50.513
Base-Backbone interact. energy: -0.429
local terms energy: -72.363640
where:
bonds (distance) C4'-P energy: -11.579
bonds (distance) P-C4' energy: -16.461
flat angles C4'-P-C4' energy: -16.596
flat angles P-C4'-P energy: -11.700
tors. eta vs tors. theta energy: -16.027
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -178.613858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.613858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.527045 (E_RNA)
where:
Base-Base interactions energy: -126.492
where: short stacking energy: -45.516
Base-Backbone interact. energy: -0.259
local terms energy: -54.015374
where:
bonds (distance) C4'-P energy: -15.178
bonds (distance) P-C4' energy: -11.880
flat angles C4'-P-C4' energy: -15.949
flat angles P-C4'-P energy: -4.030
tors. eta vs tors. theta energy: -6.978
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -148.888069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.888069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.567474 (E_RNA)
where:
Base-Base interactions energy: -105.234
where: short stacking energy: -34.483
Base-Backbone interact. energy: 3.756
local terms energy: -55.740285
where:
bonds (distance) C4'-P energy: -16.064
bonds (distance) P-C4' energy: -16.180
flat angles C4'-P-C4' energy: -7.141
flat angles P-C4'-P energy: -10.428
tors. eta vs tors. theta energy: -5.928
Dist. restrs. and SS energy: 3.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.651 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -147.819832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.819832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.652932 (E_RNA)
where:
Base-Base interactions energy: -97.516
where: short stacking energy: -26.492
Base-Backbone interact. energy: 0.248
local terms energy: -54.411216
where:
bonds (distance) C4'-P energy: -9.430
bonds (distance) P-C4' energy: -9.779
flat angles C4'-P-C4' energy: -13.926
flat angles P-C4'-P energy: -10.502
tors. eta vs tors. theta energy: -10.774
Dist. restrs. and SS energy: 3.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -231.434712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.434712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.536475 (E_RNA)
where:
Base-Base interactions energy: -155.754
where: short stacking energy: -59.866
Base-Backbone interact. energy: -1.564
local terms energy: -74.560367
where:
bonds (distance) C4'-P energy: -19.398
bonds (distance) P-C4' energy: -16.730
flat angles C4'-P-C4' energy: -14.293
flat angles P-C4'-P energy: -9.973
tors. eta vs tors. theta energy: -14.167
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -235.708722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.708722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.228800 (E_RNA)
where:
Base-Base interactions energy: -150.899
where: short stacking energy: -63.914
Base-Backbone interact. energy: -0.109
local terms energy: -85.220821
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -19.195
flat angles C4'-P-C4' energy: -15.226
flat angles P-C4'-P energy: -14.088
tors. eta vs tors. theta energy: -19.062
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -204.101160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.101160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.128104 (E_RNA)
where:
Base-Base interactions energy: -133.050
where: short stacking energy: -48.062
Base-Backbone interact. energy: -0.847
local terms energy: -71.675178
where:
bonds (distance) C4'-P energy: -16.480
bonds (distance) P-C4' energy: -19.604
flat angles C4'-P-C4' energy: -12.587
flat angles P-C4'-P energy: -11.500
tors. eta vs tors. theta energy: -11.505
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -193.089225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.089225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.712024 (E_RNA)
where:
Base-Base interactions energy: -126.692
where: short stacking energy: -39.382
Base-Backbone interact. energy: -0.490
local terms energy: -71.113622
where:
bonds (distance) C4'-P energy: -16.327
bonds (distance) P-C4' energy: -16.312
flat angles C4'-P-C4' energy: -18.523
flat angles P-C4'-P energy: -8.339
tors. eta vs tors. theta energy: -11.613
Dist. restrs. and SS energy: 4.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -198.177801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.177801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.232426 (E_RNA)
where:
Base-Base interactions energy: -134.416
where: short stacking energy: -53.158
Base-Backbone interact. energy: 0.803
local terms energy: -64.618951
where:
bonds (distance) C4'-P energy: -12.597
bonds (distance) P-C4' energy: -18.918
flat angles C4'-P-C4' energy: -16.824
flat angles P-C4'-P energy: -8.159
tors. eta vs tors. theta energy: -8.121
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: 6, replica: 3
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -190.264664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.264664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.912592 (E_RNA)
where:
Base-Base interactions energy: -127.483
where: short stacking energy: -52.242
Base-Backbone interact. energy: -0.377
local terms energy: -63.052579
where:
bonds (distance) C4'-P energy: -14.563
bonds (distance) P-C4' energy: -12.361
flat angles C4'-P-C4' energy: -11.963
flat angles P-C4'-P energy: -11.533
tors. eta vs tors. theta energy: -12.632
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: 7, replica: 4
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -156.150232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.150232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.857401 (E_RNA)
where:
Base-Base interactions energy: -108.120
where: short stacking energy: -39.926
Base-Backbone interact. energy: -0.467
local terms energy: -50.027033
where:
bonds (distance) C4'-P energy: -10.066
bonds (distance) P-C4' energy: -11.133
flat angles C4'-P-C4' energy: -11.178
flat angles P-C4'-P energy: -9.112
tors. eta vs tors. theta energy: -8.539
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -108.698461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.698461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.767683 (E_RNA)
where:
Base-Base interactions energy: -75.192
where: short stacking energy: -23.077
Base-Backbone interact. energy: -1.938
local terms energy: -40.089938
where:
bonds (distance) C4'-P energy: -11.801
bonds (distance) P-C4' energy: -16.215
flat angles C4'-P-C4' energy: -12.052
flat angles P-C4'-P energy: 0.138
tors. eta vs tors. theta energy: -0.160
Dist. restrs. and SS energy: 7.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -233.999111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.999111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.379031 (E_RNA)
where:
Base-Base interactions energy: -153.589
where: short stacking energy: -62.609
Base-Backbone interact. energy: -1.367
local terms energy: -79.726085
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -19.445
flat angles C4'-P-C4' energy: -14.652
flat angles P-C4'-P energy: -13.469
tors. eta vs tors. theta energy: -15.122
Dist. restrs. and SS energy: 0.380 (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: 6
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -229.434380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.434380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.576067 (E_RNA)
where:
Base-Base interactions energy: -147.090
where: short stacking energy: -58.824
Base-Backbone interact. energy: -0.453
local terms energy: -82.032156
where:
bonds (distance) C4'-P energy: -17.673
bonds (distance) P-C4' energy: -19.503
flat angles C4'-P-C4' energy: -14.311
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -16.782
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -202.198595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.198595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.344000 (E_RNA)
where:
Base-Base interactions energy: -132.525
where: short stacking energy: -52.046
Base-Backbone interact. energy: -0.546
local terms energy: -69.428790
where:
bonds (distance) C4'-P energy: -14.103
bonds (distance) P-C4' energy: -18.826
flat angles C4'-P-C4' energy: -17.692
flat angles P-C4'-P energy: -11.087
tors. eta vs tors. theta energy: -7.719
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -186.906170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.906170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.111194 (E_RNA)
where:
Base-Base interactions energy: -132.965
where: short stacking energy: -45.717
Base-Backbone interact. energy: -0.242
local terms energy: -53.904005
where:
bonds (distance) C4'-P energy: -12.489
bonds (distance) P-C4' energy: -15.366
flat angles C4'-P-C4' energy: -12.432
flat angles P-C4'-P energy: -6.721
tors. eta vs tors. theta energy: -6.896
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: 1
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -185.444945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.444945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.328659 (E_RNA)
where:
Base-Base interactions energy: -118.116
where: short stacking energy: -53.586
Base-Backbone interact. energy: -0.367
local terms energy: -71.845740
where:
bonds (distance) C4'-P energy: -14.537
bonds (distance) P-C4' energy: -12.314
flat angles C4'-P-C4' energy: -16.081
flat angles P-C4'-P energy: -12.474
tors. eta vs tors. theta energy: -16.439
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: 6, replica: 3
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -185.683716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.683716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.643687 (E_RNA)
where:
Base-Base interactions energy: -119.807
where: short stacking energy: -45.771
Base-Backbone interact. energy: -0.282
local terms energy: -67.713345
where:
bonds (distance) C4'-P energy: -14.981
bonds (distance) P-C4' energy: -16.668
flat angles C4'-P-C4' energy: -15.124
flat angles P-C4'-P energy: -9.022
tors. eta vs tors. theta energy: -11.919
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -174.330072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.330072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.813669 (E_RNA)
where:
Base-Base interactions energy: -122.665
where: short stacking energy: -54.579
Base-Backbone interact. energy: 0.423
local terms energy: -55.571232
where:
bonds (distance) C4'-P energy: -13.333
bonds (distance) P-C4' energy: -13.207
flat angles C4'-P-C4' energy: -15.106
flat angles P-C4'-P energy: -9.931
tors. eta vs tors. theta energy: -3.995
Dist. restrs. and SS energy: 3.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -108.243030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.243030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.987679 (E_RNA)
where:
Base-Base interactions energy: -67.281
where: short stacking energy: -20.681
Base-Backbone interact. energy: -0.792
local terms energy: -44.914995
where:
bonds (distance) C4'-P energy: -13.490
bonds (distance) P-C4' energy: -16.478
flat angles C4'-P-C4' energy: -3.553
flat angles P-C4'-P energy: -7.222
tors. eta vs tors. theta energy: -4.172
Dist. restrs. and SS energy: 4.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -236.811418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.811418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.925755 (E_RNA)
where:
Base-Base interactions energy: -158.972
where: short stacking energy: -67.578
Base-Backbone interact. energy: -0.193
local terms energy: -77.760642
where:
bonds (distance) C4'-P energy: -15.053
bonds (distance) P-C4' energy: -17.055
flat angles C4'-P-C4' energy: -15.667
flat angles P-C4'-P energy: -13.958
tors. eta vs tors. theta energy: -16.028
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -216.017750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.017750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.658328 (E_RNA)
where:
Base-Base interactions energy: -146.949
where: short stacking energy: -51.068
Base-Backbone interact. energy: -1.291
local terms energy: -69.418315
where:
bonds (distance) C4'-P energy: -16.182
bonds (distance) P-C4' energy: -16.907
flat angles C4'-P-C4' energy: -12.249
flat angles P-C4'-P energy: -12.697
tors. eta vs tors. theta energy: -11.383
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -201.807381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.807381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.239586 (E_RNA)
where:
Base-Base interactions energy: -132.112
where: short stacking energy: -50.781
Base-Backbone interact. energy: -0.101
local terms energy: -70.444768
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -15.375
flat angles C4'-P-C4' energy: -17.267
flat angles P-C4'-P energy: -11.569
tors. eta vs tors. theta energy: -10.117
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -200.573047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.573047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.016787 (E_RNA)
where:
Base-Base interactions energy: -129.372
where: short stacking energy: -47.056
Base-Backbone interact. energy: -2.487
local terms energy: -69.383774
where:
bonds (distance) C4'-P energy: -14.791
bonds (distance) P-C4' energy: -11.085
flat angles C4'-P-C4' energy: -18.974
flat angles P-C4'-P energy: -11.768
tors. eta vs tors. theta energy: -12.766
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -198.514637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.514637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.955037 (E_RNA)
where:
Base-Base interactions energy: -129.342
where: short stacking energy: -44.698
Base-Backbone interact. energy: -0.506
local terms energy: -69.693514
where:
bonds (distance) C4'-P energy: -18.375
bonds (distance) P-C4' energy: -18.735
flat angles C4'-P-C4' energy: -11.908
flat angles P-C4'-P energy: -10.954
tors. eta vs tors. theta energy: -9.722
Dist. restrs. and SS energy: 0.440 (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: 1
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -167.475314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.475314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.861721 (E_RNA)
where:
Base-Base interactions energy: -104.425
where: short stacking energy: -40.353
Base-Backbone interact. energy: 0.974
local terms energy: -67.410437
where:
bonds (distance) C4'-P energy: -13.627
bonds (distance) P-C4' energy: -20.433
flat angles C4'-P-C4' energy: -12.085
flat angles P-C4'-P energy: -7.801
tors. eta vs tors. theta energy: -13.465
Dist. restrs. and SS energy: 3.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -167.096836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.096836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.737843 (E_RNA)
where:
Base-Base interactions energy: -115.011
where: short stacking energy: -42.558
Base-Backbone interact. energy: -1.046
local terms energy: -51.681603
where:
bonds (distance) C4'-P energy: -15.242
bonds (distance) P-C4' energy: -14.959
flat angles C4'-P-C4' energy: -7.334
flat angles P-C4'-P energy: -5.008
tors. eta vs tors. theta energy: -9.139
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: 8, replica: 7
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -98.825876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.825876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.767733 (E_RNA)
where:
Base-Base interactions energy: -75.140
where: short stacking energy: -27.352
Base-Backbone interact. energy: -0.974
local terms energy: -34.208131
where:
bonds (distance) C4'-P energy: -7.694
bonds (distance) P-C4' energy: -14.067
flat angles C4'-P-C4' energy: -11.185
flat angles P-C4'-P energy: -3.017
tors. eta vs tors. theta energy: 1.754
Dist. restrs. and SS energy: 9.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -226.954379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.954379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.177481 (E_RNA)
where:
Base-Base interactions energy: -143.195
where: short stacking energy: -63.981
Base-Backbone interact. energy: -0.195
local terms energy: -83.787523
where:
bonds (distance) C4'-P energy: -19.423
bonds (distance) P-C4' energy: -17.581
flat angles C4'-P-C4' energy: -18.002
flat angles P-C4'-P energy: -14.268
tors. eta vs tors. theta energy: -14.514
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -214.479065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.479065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.895642 (E_RNA)
where:
Base-Base interactions energy: -140.714
where: short stacking energy: -50.613
Base-Backbone interact. energy: -1.715
local terms energy: -72.783064
where:
bonds (distance) C4'-P energy: -14.641
bonds (distance) P-C4' energy: -19.194
flat angles C4'-P-C4' energy: -13.862
flat angles P-C4'-P energy: -10.179
tors. eta vs tors. theta energy: -14.907
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -194.642852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.642852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.721324 (E_RNA)
where:
Base-Base interactions energy: -134.767
where: short stacking energy: -47.549
Base-Backbone interact. energy: 0.533
local terms energy: -60.487309
where:
bonds (distance) C4'-P energy: -16.440
bonds (distance) P-C4' energy: -13.482
flat angles C4'-P-C4' energy: -14.102
flat angles P-C4'-P energy: -9.158
tors. eta vs tors. theta energy: -7.304
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: 8
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -205.624863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.624863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.014111 (E_RNA)
where:
Base-Base interactions energy: -131.870
where: short stacking energy: -49.263
Base-Backbone interact. energy: -1.214
local terms energy: -73.229793
where:
bonds (distance) C4'-P energy: -10.903
bonds (distance) P-C4' energy: -15.757
flat angles C4'-P-C4' energy: -15.863
flat angles P-C4'-P energy: -15.216
tors. eta vs tors. theta energy: -15.491
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -185.782569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.782569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.000954 (E_RNA)
where:
Base-Base interactions energy: -126.203
where: short stacking energy: -38.177
Base-Backbone interact. energy: -0.246
local terms energy: -59.551732
where:
bonds (distance) C4'-P energy: -15.357
bonds (distance) P-C4' energy: -16.551
flat angles C4'-P-C4' energy: -5.996
flat angles P-C4'-P energy: -13.038
tors. eta vs tors. theta energy: -8.610
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: 6, replica: 4
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -183.520841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.520841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.804073 (E_RNA)
where:
Base-Base interactions energy: -129.412
where: short stacking energy: -50.131
Base-Backbone interact. energy: -1.552
local terms energy: -52.840171
where:
bonds (distance) C4'-P energy: -8.897
bonds (distance) P-C4' energy: -6.925
flat angles C4'-P-C4' energy: -16.186
flat angles P-C4'-P energy: -6.621
tors. eta vs tors. theta energy: -14.211
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -177.190379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.190379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.238551 (E_RNA)
where:
Base-Base interactions energy: -109.457
where: short stacking energy: -45.119
Base-Backbone interact. energy: -0.216
local terms energy: -71.565165
where:
bonds (distance) C4'-P energy: -18.591
bonds (distance) P-C4' energy: -16.833
flat angles C4'-P-C4' energy: -13.566
flat angles P-C4'-P energy: -11.454
tors. eta vs tors. theta energy: -11.122
Dist. restrs. and SS energy: 4.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -106.770563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.770563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.051823 (E_RNA)
where:
Base-Base interactions energy: -70.433
where: short stacking energy: -33.864
Base-Backbone interact. energy: -1.283
local terms energy: -45.734748
where:
bonds (distance) C4'-P energy: -15.262
bonds (distance) P-C4' energy: -8.583
flat angles C4'-P-C4' energy: -13.988
flat angles P-C4'-P energy: -3.096
tors. eta vs tors. theta energy: -4.807
Dist. restrs. and SS energy: 10.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -224.392197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.392197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.546639 (E_RNA)
where:
Base-Base interactions energy: -144.896
where: short stacking energy: -60.124
Base-Backbone interact. energy: -1.199
local terms energy: -78.873431
where:
bonds (distance) C4'-P energy: -14.852
bonds (distance) P-C4' energy: -17.861
flat angles C4'-P-C4' energy: -18.935
flat angles P-C4'-P energy: -10.460
tors. eta vs tors. theta energy: -16.765
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -216.733122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.733122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.880939 (E_RNA)
where:
Base-Base interactions energy: -145.160
where: short stacking energy: -62.921
Base-Backbone interact. energy: -0.135
local terms energy: -71.585769
where:
bonds (distance) C4'-P energy: -14.177
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -13.336
flat angles P-C4'-P energy: -12.372
tors. eta vs tors. theta energy: -13.932
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: 8
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -208.473683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.473683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.661078 (E_RNA)
where:
Base-Base interactions energy: -135.824
where: short stacking energy: -54.530
Base-Backbone interact. energy: -0.758
local terms energy: -72.364643
where:
bonds (distance) C4'-P energy: -13.472
bonds (distance) P-C4' energy: -13.916
flat angles C4'-P-C4' energy: -14.960
flat angles P-C4'-P energy: -15.822
tors. eta vs tors. theta energy: -14.194
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -201.501130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.501130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.708357 (E_RNA)
where:
Base-Base interactions energy: -138.458
where: short stacking energy: -58.487
Base-Backbone interact. energy: 0.224
local terms energy: -63.521249
where:
bonds (distance) C4'-P energy: -11.173
bonds (distance) P-C4' energy: -14.494
flat angles C4'-P-C4' energy: -18.234
flat angles P-C4'-P energy: -9.611
tors. eta vs tors. theta energy: -10.009
Dist. restrs. and SS energy: 0.207 (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: 4
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -191.899194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.899194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.533337 (E_RNA)
where:
Base-Base interactions energy: -122.005
where: short stacking energy: -45.323
Base-Backbone interact. energy: -0.853
local terms energy: -69.838078
where:
bonds (distance) C4'-P energy: -16.004
bonds (distance) P-C4' energy: -18.634
flat angles C4'-P-C4' energy: -10.451
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -11.287
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -178.474668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.474668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.524338 (E_RNA)
where:
Base-Base interactions energy: -116.310
where: short stacking energy: -37.396
Base-Backbone interact. energy: -0.185
local terms energy: -62.029904
where:
bonds (distance) C4'-P energy: -13.367
bonds (distance) P-C4' energy: -15.448
flat angles C4'-P-C4' energy: -15.842
flat angles P-C4'-P energy: -6.456
tors. eta vs tors. theta energy: -10.917
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: 7, replica: 1
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -134.786549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.786549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.203921 (E_RNA)
where:
Base-Base interactions energy: -80.020
where: short stacking energy: -33.090
Base-Backbone interact. energy: -0.657
local terms energy: -59.821935
where:
bonds (distance) C4'-P energy: -16.210
bonds (distance) P-C4' energy: -14.595
flat angles C4'-P-C4' energy: -14.869
flat angles P-C4'-P energy: -8.463
tors. eta vs tors. theta energy: -5.686
Dist. restrs. and SS energy: 5.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -88.912530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.912530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.144136 (E_RNA)
where:
Base-Base interactions energy: -49.135
where: short stacking energy: -21.327
Base-Backbone interact. energy: -1.164
local terms energy: -50.017378
where:
bonds (distance) C4'-P energy: -11.158
bonds (distance) P-C4' energy: -17.229
flat angles C4'-P-C4' energy: -12.321
flat angles P-C4'-P energy: -12.618
tors. eta vs tors. theta energy: 3.309
Dist. restrs. and SS energy: 11.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -221.045111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.045111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.382604 (E_RNA)
where:
Base-Base interactions energy: -154.560
where: short stacking energy: -62.241
Base-Backbone interact. energy: -0.290
local terms energy: -66.656863
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -18.262
flat angles C4'-P-C4' energy: -9.741
flat angles P-C4'-P energy: -7.987
tors. eta vs tors. theta energy: -14.998
Dist. restrs. and SS energy: 0.337 (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: 221
Temperature: 0.964286
Total energy: -212.552182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.552182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.159053 (E_RNA)
where:
Base-Base interactions energy: -136.153
where: short stacking energy: -53.771
Base-Backbone interact. energy: 0.391
local terms energy: -77.397120
where:
bonds (distance) C4'-P energy: -14.803
bonds (distance) P-C4' energy: -20.659
flat angles C4'-P-C4' energy: -15.789
flat angles P-C4'-P energy: -12.015
tors. eta vs tors. theta energy: -14.132
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -203.059836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.059836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.231542 (E_RNA)
where:
Base-Base interactions energy: -133.328
where: short stacking energy: -48.457
Base-Backbone interact. energy: -0.206
local terms energy: -69.697482
where:
bonds (distance) C4'-P energy: -13.475
bonds (distance) P-C4' energy: -16.115
flat angles C4'-P-C4' energy: -15.852
flat angles P-C4'-P energy: -11.867
tors. eta vs tors. theta energy: -12.389
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: 4
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -218.593920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.593920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.051086 (E_RNA)
where:
Base-Base interactions energy: -141.365
where: short stacking energy: -60.481
Base-Backbone interact. energy: -0.741
local terms energy: -79.944685
where:
bonds (distance) C4'-P energy: -12.881
bonds (distance) P-C4' energy: -19.398
flat angles C4'-P-C4' energy: -17.147
flat angles P-C4'-P energy: -14.988
tors. eta vs tors. theta energy: -15.531
Dist. restrs. and SS energy: 3.457 (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: 2
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -193.188217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.188217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.580437 (E_RNA)
where:
Base-Base interactions energy: -128.814
where: short stacking energy: -48.961
Base-Backbone interact. energy: 0.362
local terms energy: -65.128530
where:
bonds (distance) C4'-P energy: -17.220
bonds (distance) P-C4' energy: -15.788
flat angles C4'-P-C4' energy: -13.133
flat angles P-C4'-P energy: -10.590
tors. eta vs tors. theta energy: -8.398
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: 6, replica: 3
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -187.456392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.456392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.917295 (E_RNA)
where:
Base-Base interactions energy: -126.173
where: short stacking energy: -39.467
Base-Backbone interact. energy: 0.140
local terms energy: -61.884765
where:
bonds (distance) C4'-P energy: -16.310
bonds (distance) P-C4' energy: -10.900
flat angles C4'-P-C4' energy: -12.181
flat angles P-C4'-P energy: -9.160
tors. eta vs tors. theta energy: -13.334
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: 1
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -118.561305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.561305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.708064 (E_RNA)
where:
Base-Base interactions energy: -82.655
where: short stacking energy: -22.435
Base-Backbone interact. energy: 2.306
local terms energy: -44.359646
where:
bonds (distance) C4'-P energy: -13.776
bonds (distance) P-C4' energy: -11.152
flat angles C4'-P-C4' energy: -9.272
flat angles P-C4'-P energy: -7.333
tors. eta vs tors. theta energy: -2.827
Dist. restrs. and SS energy: 6.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -89.784681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.784681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.565179 (E_RNA)
where:
Base-Base interactions energy: -35.642
where: short stacking energy: -15.262
Base-Backbone interact. energy: -1.354
local terms energy: -61.569335
where:
bonds (distance) C4'-P energy: -16.678
bonds (distance) P-C4' energy: -20.877
flat angles C4'-P-C4' energy: -11.681
flat angles P-C4'-P energy: -12.271
tors. eta vs tors. theta energy: -0.062
Dist. restrs. and SS energy: 8.780 (S_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: 222
Temperature: 0.900000
Total energy: -212.627097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.627097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.800273 (E_RNA)
where:
Base-Base interactions energy: -144.578
where: short stacking energy: -54.471
Base-Backbone interact. energy: -1.009
local terms energy: -68.788934
where:
bonds (distance) C4'-P energy: -15.652
bonds (distance) P-C4' energy: -16.537
flat angles C4'-P-C4' energy: -17.032
flat angles P-C4'-P energy: -9.054
tors. eta vs tors. theta energy: -10.514
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -200.852161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.852161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.110582 (E_RNA)
where:
Base-Base interactions energy: -131.120
where: short stacking energy: -50.210
Base-Backbone interact. energy: -1.674
local terms energy: -69.316830
where:
bonds (distance) C4'-P energy: -18.136
bonds (distance) P-C4' energy: -13.925
flat angles C4'-P-C4' energy: -16.062
flat angles P-C4'-P energy: -10.720
tors. eta vs tors. theta energy: -10.474
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: 4
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -200.706531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.706531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.040322 (E_RNA)
where:
Base-Base interactions energy: -132.809
where: short stacking energy: -44.316
Base-Backbone interact. energy: -1.481
local terms energy: -68.421209
where:
bonds (distance) C4'-P energy: -16.733
bonds (distance) P-C4' energy: -16.133
flat angles C4'-P-C4' energy: -11.714
flat angles P-C4'-P energy: -10.120
tors. eta vs tors. theta energy: -13.721
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -203.431414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.431414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.859486 (E_RNA)
where:
Base-Base interactions energy: -140.714
where: short stacking energy: -56.035
Base-Backbone interact. energy: -0.277
local terms energy: -63.219657
where:
bonds (distance) C4'-P energy: -13.758
bonds (distance) P-C4' energy: -16.064
flat angles C4'-P-C4' energy: -9.375
flat angles P-C4'-P energy: -11.203
tors. eta vs tors. theta energy: -12.820
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -186.229605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.229605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.314907 (E_RNA)
where:
Base-Base interactions energy: -128.968
where: short stacking energy: -41.695
Base-Backbone interact. energy: -0.658
local terms energy: -56.689260
where:
bonds (distance) C4'-P energy: -16.279
bonds (distance) P-C4' energy: -15.354
flat angles C4'-P-C4' energy: -11.442
flat angles P-C4'-P energy: -3.417
tors. eta vs tors. theta energy: -10.198
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -190.406815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.406815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.751566 (E_RNA)
where:
Base-Base interactions energy: -126.537
where: short stacking energy: -48.025
Base-Backbone interact. energy: -0.296
local terms energy: -63.918062
where:
bonds (distance) C4'-P energy: -14.276
bonds (distance) P-C4' energy: -16.726
flat angles C4'-P-C4' energy: -9.387
flat angles P-C4'-P energy: -11.150
tors. eta vs tors. theta energy: -12.379
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -99.058945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.058945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.075252 (E_RNA)
where:
Base-Base interactions energy: -62.337
where: short stacking energy: -23.809
Base-Backbone interact. energy: -0.085
local terms energy: -47.653305
where:
bonds (distance) C4'-P energy: -9.880
bonds (distance) P-C4' energy: -15.049
flat angles C4'-P-C4' energy: -10.592
flat angles P-C4'-P energy: -8.330
tors. eta vs tors. theta energy: -3.801
Dist. restrs. and SS energy: 11.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -106.881741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.881741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.858046 (E_RNA)
where:
Base-Base interactions energy: -65.737
where: short stacking energy: -23.093
Base-Backbone interact. energy: -1.158
local terms energy: -50.283011
where:
bonds (distance) C4'-P energy: -15.571
bonds (distance) P-C4' energy: -11.834
flat angles C4'-P-C4' energy: -11.387
flat angles P-C4'-P energy: -5.365
tors. eta vs tors. theta energy: -6.125
Dist. restrs. and SS energy: 9.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -218.275373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.275373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.478028 (E_RNA)
where:
Base-Base interactions energy: -145.446
where: short stacking energy: -53.428
Base-Backbone interact. energy: -1.873
local terms energy: -71.696584
where:
bonds (distance) C4'-P energy: -16.930
bonds (distance) P-C4' energy: -18.745
flat angles C4'-P-C4' energy: -11.709
flat angles P-C4'-P energy: -12.898
tors. eta vs tors. theta energy: -11.415
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -221.756938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.756938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.413815 (E_RNA)
where:
Base-Base interactions energy: -145.689
where: short stacking energy: -61.260
Base-Backbone interact. energy: -1.134
local terms energy: -75.591014
where:
bonds (distance) C4'-P energy: -15.382
bonds (distance) P-C4' energy: -20.404
flat angles C4'-P-C4' energy: -13.291
flat angles P-C4'-P energy: -11.686
tors. eta vs tors. theta energy: -14.828
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: 3, replica: 8
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -205.327801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.327801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.006107 (E_RNA)
where:
Base-Base interactions energy: -139.014
where: short stacking energy: -55.074
Base-Backbone interact. energy: -0.244
local terms energy: -66.748022
where:
bonds (distance) C4'-P energy: -12.751
bonds (distance) P-C4' energy: -17.318
flat angles C4'-P-C4' energy: -12.676
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -11.614
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: 4, replica: 3
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -184.322874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.322874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.172316 (E_RNA)
where:
Base-Base interactions energy: -117.840
where: short stacking energy: -37.492
Base-Backbone interact. energy: -0.790
local terms energy: -66.542517
where:
bonds (distance) C4'-P energy: -14.852
bonds (distance) P-C4' energy: -14.942
flat angles C4'-P-C4' energy: -15.589
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -7.307
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -200.947562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.947562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.007439 (E_RNA)
where:
Base-Base interactions energy: -128.832
where: short stacking energy: -54.105
Base-Backbone interact. energy: -0.593
local terms energy: -71.582260
where:
bonds (distance) C4'-P energy: -14.182
bonds (distance) P-C4' energy: -16.046
flat angles C4'-P-C4' energy: -15.680
flat angles P-C4'-P energy: -5.841
tors. eta vs tors. theta energy: -19.833
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -177.278072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.278072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.584987 (E_RNA)
where:
Base-Base interactions energy: -123.947
where: short stacking energy: -50.284
Base-Backbone interact. energy: -0.304
local terms energy: -54.333895
where:
bonds (distance) C4'-P energy: -14.538
bonds (distance) P-C4' energy: -14.588
flat angles C4'-P-C4' energy: -10.897
flat angles P-C4'-P energy: -5.606
tors. eta vs tors. theta energy: -8.705
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -115.313563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.313563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.366491 (E_RNA)
where:
Base-Base interactions energy: -72.148
where: short stacking energy: -30.861
Base-Backbone interact. energy: 0.010
local terms energy: -50.228394
where:
bonds (distance) C4'-P energy: -11.669
bonds (distance) P-C4' energy: -15.679
flat angles C4'-P-C4' energy: -11.119
flat angles P-C4'-P energy: -7.872
tors. eta vs tors. theta energy: -3.890
Dist. restrs. and SS energy: 7.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -100.485411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.485411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.212720 (E_RNA)
where:
Base-Base interactions energy: -74.294
where: short stacking energy: -31.011
Base-Backbone interact. energy: 0.196
local terms energy: -35.114487
where:
bonds (distance) C4'-P energy: -12.924
bonds (distance) P-C4' energy: -9.351
flat angles C4'-P-C4' energy: -9.798
flat angles P-C4'-P energy: -3.550
tors. eta vs tors. theta energy: 0.509
Dist. restrs. and SS energy: 8.727 (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: 4
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -235.836461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.836461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.275681 (E_RNA)
where:
Base-Base interactions energy: -150.110
where: short stacking energy: -59.901
Base-Backbone interact. energy: -0.948
local terms energy: -85.217111
where:
bonds (distance) C4'-P energy: -15.746
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -19.460
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -19.114
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: 5
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -210.987047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.987047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.236302 (E_RNA)
where:
Base-Base interactions energy: -131.727
where: short stacking energy: -51.536
Base-Backbone interact. energy: -2.017
local terms energy: -77.666554
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -16.035
flat angles C4'-P-C4' energy: -16.886
flat angles P-C4'-P energy: -13.524
tors. eta vs tors. theta energy: -13.954
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -206.936442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.936442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.197533 (E_RNA)
where:
Base-Base interactions energy: -131.602
where: short stacking energy: -47.640
Base-Backbone interact. energy: -1.884
local terms energy: -73.711915
where:
bonds (distance) C4'-P energy: -13.022
bonds (distance) P-C4' energy: -17.430
flat angles C4'-P-C4' energy: -16.832
flat angles P-C4'-P energy: -13.966
tors. eta vs tors. theta energy: -12.462
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -196.587966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.587966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.729061 (E_RNA)
where:
Base-Base interactions energy: -137.898
where: short stacking energy: -49.919
Base-Backbone interact. energy: -0.565
local terms energy: -58.265745
where:
bonds (distance) C4'-P energy: -13.197
bonds (distance) P-C4' energy: -13.308
flat angles C4'-P-C4' energy: -14.120
flat angles P-C4'-P energy: -11.105
tors. eta vs tors. theta energy: -6.535
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -195.590845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.590845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.695237 (E_RNA)
where:
Base-Base interactions energy: -126.714
where: short stacking energy: -48.364
Base-Backbone interact. energy: -0.374
local terms energy: -68.607075
where:
bonds (distance) C4'-P energy: -11.169
bonds (distance) P-C4' energy: -20.411
flat angles C4'-P-C4' energy: -16.822
flat angles P-C4'-P energy: -9.508
tors. eta vs tors. theta energy: -10.697
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -212.707418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.707418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.225563 (E_RNA)
where:
Base-Base interactions energy: -138.783
where: short stacking energy: -53.654
Base-Backbone interact. energy: -0.198
local terms energy: -75.356594
where:
bonds (distance) C4'-P energy: -12.123
bonds (distance) P-C4' energy: -19.922
flat angles C4'-P-C4' energy: -16.833
flat angles P-C4'-P energy: -10.787
tors. eta vs tors. theta energy: -15.691
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -140.429841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.429841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.350458 (E_RNA)
where:
Base-Base interactions energy: -91.028
where: short stacking energy: -31.063
Base-Backbone interact. energy: -0.023
local terms energy: -57.299574
where:
bonds (distance) C4'-P energy: -8.867
bonds (distance) P-C4' energy: -14.449
flat angles C4'-P-C4' energy: -16.709
flat angles P-C4'-P energy: -13.943
tors. eta vs tors. theta energy: -3.331
Dist. restrs. and SS energy: 7.921 (S_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: 224
Temperature: 1.350000
Total energy: -118.154417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.154417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.808544 (E_RNA)
where:
Base-Base interactions energy: -77.453
where: short stacking energy: -31.782
Base-Backbone interact. energy: -1.326
local terms energy: -52.029643
where:
bonds (distance) C4'-P energy: -8.758
bonds (distance) P-C4' energy: -15.216
flat angles C4'-P-C4' energy: -8.280
flat angles P-C4'-P energy: -8.071
tors. eta vs tors. theta energy: -11.705
Dist. restrs. and SS energy: 12.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -219.639271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.639271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.267041 (E_RNA)
where:
Base-Base interactions energy: -145.005
where: short stacking energy: -59.706
Base-Backbone interact. energy: -0.762
local terms energy: -74.499843
where:
bonds (distance) C4'-P energy: -13.581
bonds (distance) P-C4' energy: -19.496
flat angles C4'-P-C4' energy: -11.936
flat angles P-C4'-P energy: -13.432
tors. eta vs tors. theta energy: -16.054
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -212.497850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.497850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.539924 (E_RNA)
where:
Base-Base interactions energy: -140.681
where: short stacking energy: -62.204
Base-Backbone interact. energy: -0.961
local terms energy: -71.929469
where:
bonds (distance) C4'-P energy: -15.237
bonds (distance) P-C4' energy: -19.199
flat angles C4'-P-C4' energy: -17.811
flat angles P-C4'-P energy: -8.643
tors. eta vs tors. theta energy: -11.039
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -203.633458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.633458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.706549 (E_RNA)
where:
Base-Base interactions energy: -140.743
where: short stacking energy: -54.300
Base-Backbone interact. energy: -1.176
local terms energy: -62.223783
where:
bonds (distance) C4'-P energy: -10.182
bonds (distance) P-C4' energy: -13.838
flat angles C4'-P-C4' energy: -10.599
flat angles P-C4'-P energy: -14.092
tors. eta vs tors. theta energy: -13.512
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -189.355145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.355145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.453062 (E_RNA)
where:
Base-Base interactions energy: -126.907
where: short stacking energy: -46.427
Base-Backbone interact. energy: -0.605
local terms energy: -62.212629
where:
bonds (distance) C4'-P energy: -15.435
bonds (distance) P-C4' energy: -18.200
flat angles C4'-P-C4' energy: -14.501
flat angles P-C4'-P energy: -3.466
tors. eta vs tors. theta energy: -10.609
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -176.666523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.666523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.054382 (E_RNA)
where:
Base-Base interactions energy: -124.568
where: short stacking energy: -38.422
Base-Backbone interact. energy: 2.287
local terms energy: -56.773754
where:
bonds (distance) C4'-P energy: -15.652
bonds (distance) P-C4' energy: -11.535
flat angles C4'-P-C4' energy: -15.904
flat angles P-C4'-P energy: -6.306
tors. eta vs tors. theta energy: -7.377
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -213.068798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.068798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.681092 (E_RNA)
where:
Base-Base interactions energy: -140.316
where: short stacking energy: -55.097
Base-Backbone interact. energy: -0.333
local terms energy: -73.060304
where:
bonds (distance) C4'-P energy: -12.000
bonds (distance) P-C4' energy: -13.499
flat angles C4'-P-C4' energy: -14.352
flat angles P-C4'-P energy: -14.582
tors. eta vs tors. theta energy: -18.628
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -133.206536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.206536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.407786 (E_RNA)
where:
Base-Base interactions energy: -88.258
where: short stacking energy: -31.627
Base-Backbone interact. energy: -0.744
local terms energy: -50.405800
where:
bonds (distance) C4'-P energy: -18.007
bonds (distance) P-C4' energy: -12.154
flat angles C4'-P-C4' energy: -11.216
flat angles P-C4'-P energy: -2.692
tors. eta vs tors. theta energy: -6.338
Dist. restrs. and SS energy: 6.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -118.881357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.881357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.323766 (E_RNA)
where:
Base-Base interactions energy: -76.405
where: short stacking energy: -33.796
Base-Backbone interact. energy: -1.135
local terms energy: -48.783700
where:
bonds (distance) C4'-P energy: -15.623
bonds (distance) P-C4' energy: -11.627
flat angles C4'-P-C4' energy: -8.186
flat angles P-C4'-P energy: -3.258
tors. eta vs tors. theta energy: -10.090
Dist. restrs. and SS energy: 7.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -226.852687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.852687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.503726 (E_RNA)
where:
Base-Base interactions energy: -147.200
where: short stacking energy: -61.369
Base-Backbone interact. energy: -0.880
local terms energy: -80.776514
where:
bonds (distance) C4'-P energy: -17.283
bonds (distance) P-C4' energy: -18.334
flat angles C4'-P-C4' energy: -19.370
flat angles P-C4'-P energy: -8.583
tors. eta vs tors. theta energy: -17.207
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -215.257503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.257503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.604082 (E_RNA)
where:
Base-Base interactions energy: -137.019
where: short stacking energy: -50.924
Base-Backbone interact. energy: -0.815
local terms energy: -78.155688
where:
bonds (distance) C4'-P energy: -17.002
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -15.978
flat angles P-C4'-P energy: -9.703
tors. eta vs tors. theta energy: -15.758
Dist. restrs. and SS energy: 0.347 (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: 2
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -209.303134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.303134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.421311 (E_RNA)
where:
Base-Base interactions energy: -137.833
where: short stacking energy: -57.104
Base-Backbone interact. energy: -0.390
local terms energy: -71.197906
where:
bonds (distance) C4'-P energy: -14.950
bonds (distance) P-C4' energy: -17.509
flat angles C4'-P-C4' energy: -13.731
flat angles P-C4'-P energy: -13.508
tors. eta vs tors. theta energy: -11.500
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -213.330821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.330821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.765383 (E_RNA)
where:
Base-Base interactions energy: -141.752
where: short stacking energy: -57.760
Base-Backbone interact. energy: -1.143
local terms energy: -71.278977
where:
bonds (distance) C4'-P energy: -15.143
bonds (distance) P-C4' energy: -18.100
flat angles C4'-P-C4' energy: -14.160
flat angles P-C4'-P energy: -11.234
tors. eta vs tors. theta energy: -12.641
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -211.305060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.529385 (E_RNA)
where:
Base-Base interactions energy: -147.330
where: short stacking energy: -62.756
Base-Backbone interact. energy: -0.149
local terms energy: -64.403064
where:
bonds (distance) C4'-P energy: -11.234
bonds (distance) P-C4' energy: -13.499
flat angles C4'-P-C4' energy: -14.514
flat angles P-C4'-P energy: -8.432
tors. eta vs tors. theta energy: -16.723
Dist. restrs. and SS energy: 0.224 (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: 226
Temperature: 1.221429
Total energy: -192.834923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.834923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.995591 (E_RNA)
where:
Base-Base interactions energy: -129.274
where: short stacking energy: -45.888
Base-Backbone interact. energy: -0.285
local terms energy: -63.436187
where:
bonds (distance) C4'-P energy: -13.109
bonds (distance) P-C4' energy: -16.298
flat angles C4'-P-C4' energy: -16.246
flat angles P-C4'-P energy: -10.022
tors. eta vs tors. theta energy: -7.761
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -136.454340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.454340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.906992 (E_RNA)
where:
Base-Base interactions energy: -84.071
where: short stacking energy: -32.904
Base-Backbone interact. energy: -0.317
local terms energy: -58.311604
where:
bonds (distance) C4'-P energy: -11.057
bonds (distance) P-C4' energy: -15.520
flat angles C4'-P-C4' energy: -17.549
flat angles P-C4'-P energy: -6.096
tors. eta vs tors. theta energy: -8.090
Dist. restrs. and SS energy: 4.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -125.472021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.472021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.371977 (E_RNA)
where:
Base-Base interactions energy: -73.968
where: short stacking energy: -30.937
Base-Backbone interact. energy: -1.781
local terms energy: -57.622935
where:
bonds (distance) C4'-P energy: -11.420
bonds (distance) P-C4' energy: -17.510
flat angles C4'-P-C4' energy: -12.249
flat angles P-C4'-P energy: -7.026
tors. eta vs tors. theta energy: -9.418
Dist. restrs. and SS energy: 7.900 (S_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: -201.864538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.864538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.551485 (E_RNA)
where:
Base-Base interactions energy: -135.080
where: short stacking energy: -55.843
Base-Backbone interact. energy: -0.982
local terms energy: -68.681695
where:
bonds (distance) C4'-P energy: -16.951
bonds (distance) P-C4' energy: -15.993
flat angles C4'-P-C4' energy: -17.172
flat angles P-C4'-P energy: -6.818
tors. eta vs tors. theta energy: -11.748
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -220.942119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.942119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.270536 (E_RNA)
where:
Base-Base interactions energy: -143.778
where: short stacking energy: -60.970
Base-Backbone interact. energy: 0.225
local terms energy: -77.716724
where:
bonds (distance) C4'-P energy: -13.574
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -19.484
flat angles P-C4'-P energy: -7.827
tors. eta vs tors. theta energy: -16.763
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -210.317710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.317710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.769336 (E_RNA)
where:
Base-Base interactions energy: -135.844
where: short stacking energy: -44.986
Base-Backbone interact. energy: -0.939
local terms energy: -74.191374
where:
bonds (distance) C4'-P energy: -17.608
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -15.550
flat angles P-C4'-P energy: -12.105
tors. eta vs tors. theta energy: -9.260
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -210.189785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.189785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.472908 (E_RNA)
where:
Base-Base interactions energy: -144.220
where: short stacking energy: -59.804
Base-Backbone interact. energy: -0.234
local terms energy: -66.018774
where:
bonds (distance) C4'-P energy: -17.270
bonds (distance) P-C4' energy: -10.193
flat angles C4'-P-C4' energy: -10.818
flat angles P-C4'-P energy: -11.520
tors. eta vs tors. theta energy: -16.217
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -182.801323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.801323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.158831 (E_RNA)
where:
Base-Base interactions energy: -126.162
where: short stacking energy: -43.195
Base-Backbone interact. energy: -1.178
local terms energy: -55.818479
where:
bonds (distance) C4'-P energy: -15.129
bonds (distance) P-C4' energy: -13.735
flat angles C4'-P-C4' energy: -11.716
flat angles P-C4'-P energy: -6.812
tors. eta vs tors. theta energy: -8.426
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -171.541685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.541685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.595098 (E_RNA)
where:
Base-Base interactions energy: -111.743
where: short stacking energy: -41.831
Base-Backbone interact. energy: 0.696
local terms energy: -62.548883
where:
bonds (distance) C4'-P energy: -17.209
bonds (distance) P-C4' energy: -12.661
flat angles C4'-P-C4' energy: -13.050
flat angles P-C4'-P energy: -8.763
tors. eta vs tors. theta energy: -10.866
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -171.671117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.671117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.577364 (E_RNA)
where:
Base-Base interactions energy: -106.157
where: short stacking energy: -35.834
Base-Backbone interact. energy: -0.665
local terms energy: -65.755691
where:
bonds (distance) C4'-P energy: -18.372
bonds (distance) P-C4' energy: -14.235
flat angles C4'-P-C4' energy: -15.710
flat angles P-C4'-P energy: -11.959
tors. eta vs tors. theta energy: -5.480
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -127.188524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.188524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.414618 (E_RNA)
where:
Base-Base interactions energy: -76.357
where: short stacking energy: -28.883
Base-Backbone interact. energy: -0.169
local terms energy: -57.397755
where:
bonds (distance) C4'-P energy: -15.507
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -12.407
flat angles P-C4'-P energy: -5.895
tors. eta vs tors. theta energy: -5.139
Dist. restrs. and SS energy: 6.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -244.902619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.902619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.034087 (E_RNA)
where:
Base-Base interactions energy: -160.371
where: short stacking energy: -75.996
Base-Backbone interact. energy: -0.125
local terms energy: -84.538322
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -18.958
flat angles C4'-P-C4' energy: -17.189
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -19.808
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -209.693233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.693233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.258164 (E_RNA)
where:
Base-Base interactions energy: -133.708
where: short stacking energy: -59.977
Base-Backbone interact. energy: -0.897
local terms energy: -75.653066
where:
bonds (distance) C4'-P energy: -14.861
bonds (distance) P-C4' energy: -18.383
flat angles C4'-P-C4' energy: -18.868
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -11.327
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -216.343000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.343000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.847896 (E_RNA)
where:
Base-Base interactions energy: -137.904
where: short stacking energy: -55.091
Base-Backbone interact. energy: -0.752
local terms energy: -78.191938
where:
bonds (distance) C4'-P energy: -14.833
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -15.729
flat angles P-C4'-P energy: -15.658
tors. eta vs tors. theta energy: -15.622
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -200.208357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.208357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.523394 (E_RNA)
where:
Base-Base interactions energy: -133.991
where: short stacking energy: -44.818
Base-Backbone interact. energy: 0.568
local terms energy: -67.100299
where:
bonds (distance) C4'-P energy: -13.630
bonds (distance) P-C4' energy: -16.745
flat angles C4'-P-C4' energy: -14.850
flat angles P-C4'-P energy: -11.476
tors. eta vs tors. theta energy: -10.399
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: 5, replica: 5
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -183.779671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.779671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.808932 (E_RNA)
where:
Base-Base interactions energy: -113.349
where: short stacking energy: -46.960
Base-Backbone interact. energy: -0.595
local terms energy: -71.865200
where:
bonds (distance) C4'-P energy: -19.974
bonds (distance) P-C4' energy: -17.797
flat angles C4'-P-C4' energy: -12.968
flat angles P-C4'-P energy: -9.656
tors. eta vs tors. theta energy: -11.471
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -171.424723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.424723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.119756 (E_RNA)
where:
Base-Base interactions energy: -105.451
where: short stacking energy: -37.453
Base-Backbone interact. energy: -0.363
local terms energy: -68.917419
where:
bonds (distance) C4'-P energy: -14.702
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -18.153
flat angles P-C4'-P energy: -8.452
tors. eta vs tors. theta energy: -7.857
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -150.529972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.529972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.165566 (E_RNA)
where:
Base-Base interactions energy: -96.529
where: short stacking energy: -34.284
Base-Backbone interact. energy: 0.835
local terms energy: -62.471582
where:
bonds (distance) C4'-P energy: -9.335
bonds (distance) P-C4' energy: -15.613
flat angles C4'-P-C4' energy: -16.206
flat angles P-C4'-P energy: -12.338
tors. eta vs tors. theta energy: -8.980
Dist. restrs. and SS energy: 7.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -164.922236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.922236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.119358 (E_RNA)
where:
Base-Base interactions energy: -107.164
where: short stacking energy: -36.820
Base-Backbone interact. energy: -0.221
local terms energy: -58.734545
where:
bonds (distance) C4'-P energy: -14.889
bonds (distance) P-C4' energy: -18.196
flat angles C4'-P-C4' energy: -10.461
flat angles P-C4'-P energy: -7.799
tors. eta vs tors. theta energy: -7.389
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: 1, replica: 2
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -241.104663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.104663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.290625 (E_RNA)
where:
Base-Base interactions energy: -157.637
where: short stacking energy: -74.726
Base-Backbone interact. energy: -0.388
local terms energy: -83.266446
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -15.146
flat angles C4'-P-C4' energy: -18.868
flat angles P-C4'-P energy: -13.138
tors. eta vs tors. theta energy: -19.367
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: 6
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -231.033197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.033197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.215237 (E_RNA)
where:
Base-Base interactions energy: -154.912
where: short stacking energy: -68.676
Base-Backbone interact. energy: -0.209
local terms energy: -76.176474
where:
bonds (distance) C4'-P energy: -13.075
bonds (distance) P-C4' energy: -19.016
flat angles C4'-P-C4' energy: -14.364
flat angles P-C4'-P energy: -11.623
tors. eta vs tors. theta energy: -18.097
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -210.847360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.847360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.518450 (E_RNA)
where:
Base-Base interactions energy: -133.228
where: short stacking energy: -51.887
Base-Backbone interact. energy: -0.947
local terms energy: -77.343824
where:
bonds (distance) C4'-P energy: -13.597
bonds (distance) P-C4' energy: -17.914
flat angles C4'-P-C4' energy: -18.428
flat angles P-C4'-P energy: -15.815
tors. eta vs tors. theta energy: -11.589
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: 229
Temperature: 1.092857
Total energy: -207.264215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.264215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.546384 (E_RNA)
where:
Base-Base interactions energy: -129.264
where: short stacking energy: -46.209
Base-Backbone interact. energy: -1.520
local terms energy: -76.762490
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -19.620
flat angles C4'-P-C4' energy: -17.435
flat angles P-C4'-P energy: -12.503
tors. eta vs tors. theta energy: -11.016
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: 5
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -180.274257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.274257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.160005 (E_RNA)
where:
Base-Base interactions energy: -117.467
where: short stacking energy: -43.595
Base-Backbone interact. energy: -1.100
local terms energy: -63.365679
where:
bonds (distance) C4'-P energy: -17.957
bonds (distance) P-C4' energy: -13.189
flat angles C4'-P-C4' energy: -15.548
flat angles P-C4'-P energy: -6.071
tors. eta vs tors. theta energy: -10.600
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -178.308564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.308564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.737517 (E_RNA)
where:
Base-Base interactions energy: -120.423
where: short stacking energy: -45.337
Base-Backbone interact. energy: 0.009
local terms energy: -61.503750
where:
bonds (distance) C4'-P energy: -11.867
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -12.285
flat angles P-C4'-P energy: -11.117
tors. eta vs tors. theta energy: -7.325
Dist. restrs. and SS energy: 3.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -159.888995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.888995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.363543 (E_RNA)
where:
Base-Base interactions energy: -96.550
where: short stacking energy: -38.597
Base-Backbone interact. energy: 0.208
local terms energy: -67.021263
where:
bonds (distance) C4'-P energy: -13.833
bonds (distance) P-C4' energy: -14.820
flat angles C4'-P-C4' energy: -18.735
flat angles P-C4'-P energy: -8.483
tors. eta vs tors. theta energy: -11.150
Dist. restrs. and SS energy: 3.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -154.667473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.667473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.273242 (E_RNA)
where:
Base-Base interactions energy: -106.692
where: short stacking energy: -37.583
Base-Backbone interact. energy: -1.217
local terms energy: -48.363799
where:
bonds (distance) C4'-P energy: -10.222
bonds (distance) P-C4' energy: -11.810
flat angles C4'-P-C4' energy: -16.354
flat angles P-C4'-P energy: -3.510
tors. eta vs tors. theta energy: -6.467
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -237.893245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.893245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.075778 (E_RNA)
where:
Base-Base interactions energy: -159.936
where: short stacking energy: -73.774
Base-Backbone interact. energy: -0.246
local terms energy: -77.894082
where:
bonds (distance) C4'-P energy: -13.954
bonds (distance) P-C4' energy: -14.830
flat angles C4'-P-C4' energy: -15.278
flat angles P-C4'-P energy: -14.170
tors. eta vs tors. theta energy: -19.662
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -229.024962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.024962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.295119 (E_RNA)
where:
Base-Base interactions energy: -143.553
where: short stacking energy: -61.007
Base-Backbone interact. energy: -0.225
local terms energy: -85.565859
where:
bonds (distance) C4'-P energy: -14.665
bonds (distance) P-C4' energy: -19.653
flat angles C4'-P-C4' energy: -17.882
flat angles P-C4'-P energy: -12.539
tors. eta vs tors. theta energy: -20.826
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -206.189366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.189366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.784168 (E_RNA)
where:
Base-Base interactions energy: -133.575
where: short stacking energy: -55.685
Base-Backbone interact. energy: -1.836
local terms energy: -73.442372
where:
bonds (distance) C4'-P energy: -15.979
bonds (distance) P-C4' energy: -15.269
flat angles C4'-P-C4' energy: -17.184
flat angles P-C4'-P energy: -11.918
tors. eta vs tors. theta energy: -13.092
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -204.238235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.238235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.636562 (E_RNA)
where:
Base-Base interactions energy: -131.145
where: short stacking energy: -51.108
Base-Backbone interact. energy: -0.905
local terms energy: -72.586288
where:
bonds (distance) C4'-P energy: -14.857
bonds (distance) P-C4' energy: -18.249
flat angles C4'-P-C4' energy: -18.443
flat angles P-C4'-P energy: -8.406
tors. eta vs tors. theta energy: -12.632
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -192.114628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.114628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.270267 (E_RNA)
where:
Base-Base interactions energy: -127.830
where: short stacking energy: -47.318
Base-Backbone interact. energy: -0.240
local terms energy: -64.199746
where:
bonds (distance) C4'-P energy: -10.632
bonds (distance) P-C4' energy: -17.319
flat angles C4'-P-C4' energy: -16.129
flat angles P-C4'-P energy: -10.111
tors. eta vs tors. theta energy: -10.009
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: 6, replica: 5
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -175.348617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.348617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.503166 (E_RNA)
where:
Base-Base interactions energy: -113.394
where: short stacking energy: -44.915
Base-Backbone interact. energy: -1.058
local terms energy: -63.050806
where:
bonds (distance) C4'-P energy: -19.013
bonds (distance) P-C4' energy: -16.836
flat angles C4'-P-C4' energy: -10.194
flat angles P-C4'-P energy: -11.161
tors. eta vs tors. theta energy: -5.847
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -167.502386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.502386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.313135 (E_RNA)
where:
Base-Base interactions energy: -106.252
where: short stacking energy: -38.847
Base-Backbone interact. energy: -0.827
local terms energy: -63.145385
where:
bonds (distance) C4'-P energy: -16.190
bonds (distance) P-C4' energy: -12.594
flat angles C4'-P-C4' energy: -14.361
flat angles P-C4'-P energy: -9.811
tors. eta vs tors. theta energy: -10.189
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -157.443344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.443344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.550838 (E_RNA)
where:
Base-Base interactions energy: -101.220
where: short stacking energy: -39.015
Base-Backbone interact. energy: 0.564
local terms energy: -59.895152
where:
bonds (distance) C4'-P energy: -17.535
bonds (distance) P-C4' energy: -13.244
flat angles C4'-P-C4' energy: -12.459
flat angles P-C4'-P energy: -7.407
tors. eta vs tors. theta energy: -9.251
Dist. restrs. and SS energy: 3.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -244.612811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.612811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.774503 (E_RNA)
where:
Base-Base interactions energy: -160.435
where: short stacking energy: -75.476
Base-Backbone interact. energy: -0.185
local terms energy: -84.154079
where:
bonds (distance) C4'-P energy: -13.139
bonds (distance) P-C4' energy: -15.084
flat angles C4'-P-C4' energy: -19.823
flat angles P-C4'-P energy: -16.264
tors. eta vs tors. theta energy: -19.844
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -212.322923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.322923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.405893 (E_RNA)
where:
Base-Base interactions energy: -135.708
where: short stacking energy: -50.849
Base-Backbone interact. energy: -0.959
local terms energy: -75.738488
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -18.470
flat angles C4'-P-C4' energy: -17.649
flat angles P-C4'-P energy: -7.629
tors. eta vs tors. theta energy: -14.274
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -226.772756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.772756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.919825 (E_RNA)
where:
Base-Base interactions energy: -150.997
where: short stacking energy: -65.821
Base-Backbone interact. energy: 1.751
local terms energy: -78.204602
where:
bonds (distance) C4'-P energy: -15.597
bonds (distance) P-C4' energy: -17.950
flat angles C4'-P-C4' energy: -18.013
flat angles P-C4'-P energy: -9.497
tors. eta vs tors. theta energy: -17.147
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -195.166936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.166936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.510562 (E_RNA)
where:
Base-Base interactions energy: -125.597
where: short stacking energy: -47.267
Base-Backbone interact. energy: -1.119
local terms energy: -68.794206
where:
bonds (distance) C4'-P energy: -14.722
bonds (distance) P-C4' energy: -17.246
flat angles C4'-P-C4' energy: -15.745
flat angles P-C4'-P energy: -8.569
tors. eta vs tors. theta energy: -12.512
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -178.881334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.881334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.902222 (E_RNA)
where:
Base-Base interactions energy: -119.203
where: short stacking energy: -40.312
Base-Backbone interact. energy: -0.308
local terms energy: -60.391213
where:
bonds (distance) C4'-P energy: -13.528
bonds (distance) P-C4' energy: -18.277
flat angles C4'-P-C4' energy: -9.327
flat angles P-C4'-P energy: -6.118
tors. eta vs tors. theta energy: -13.142
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -142.694120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.694120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.262776 (E_RNA)
where:
Base-Base interactions energy: -89.739
where: short stacking energy: -23.035
Base-Backbone interact. energy: -0.577
local terms energy: -53.947218
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -19.530
flat angles C4'-P-C4' energy: -7.154
flat angles P-C4'-P energy: -10.481
tors. eta vs tors. theta energy: -1.194
Dist. restrs. and SS energy: 1.569 (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: 231
Temperature: 1.285714
Total energy: -176.869343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.869343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.477452 (E_RNA)
where:
Base-Base interactions energy: -120.686
where: short stacking energy: -44.050
Base-Backbone interact. energy: 1.428
local terms energy: -59.219173
where:
bonds (distance) C4'-P energy: -14.401
bonds (distance) P-C4' energy: -14.529
flat angles C4'-P-C4' energy: -8.045
flat angles P-C4'-P energy: -10.903
tors. eta vs tors. theta energy: -11.340
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -154.135297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.135297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.534002 (E_RNA)
where:
Base-Base interactions energy: -98.550
where: short stacking energy: -28.317
Base-Backbone interact. energy: -0.334
local terms energy: -60.650216
where:
bonds (distance) C4'-P energy: -13.528
bonds (distance) P-C4' energy: -14.200
flat angles C4'-P-C4' energy: -15.964
flat angles P-C4'-P energy: -9.355
tors. eta vs tors. theta energy: -7.602
Dist. restrs. and SS energy: 5.399 (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: 2
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -243.544319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.544319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.716761 (E_RNA)
where:
Base-Base interactions energy: -161.393
where: short stacking energy: -73.403
Base-Backbone interact. energy: -0.329
local terms energy: -81.995390
where:
bonds (distance) C4'-P energy: -13.483
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -18.834
flat angles P-C4'-P energy: -12.800
tors. eta vs tors. theta energy: -19.794
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -218.461170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.461170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.051472 (E_RNA)
where:
Base-Base interactions energy: -145.016
where: short stacking energy: -55.311
Base-Backbone interact. energy: -1.040
local terms energy: -72.994923
where:
bonds (distance) C4'-P energy: -13.797
bonds (distance) P-C4' energy: -15.571
flat angles C4'-P-C4' energy: -17.455
flat angles P-C4'-P energy: -10.920
tors. eta vs tors. theta energy: -15.252
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -211.680873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.680873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.186776 (E_RNA)
where:
Base-Base interactions energy: -136.778
where: short stacking energy: -56.750
Base-Backbone interact. energy: -0.080
local terms energy: -76.163245
where:
bonds (distance) C4'-P energy: -14.746
bonds (distance) P-C4' energy: -21.078
flat angles C4'-P-C4' energy: -15.221
flat angles P-C4'-P energy: -7.419
tors. eta vs tors. theta energy: -17.699
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -201.789470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.789470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.210278 (E_RNA)
where:
Base-Base interactions energy: -129.474
where: short stacking energy: -49.507
Base-Backbone interact. energy: -0.322
local terms energy: -72.474923
where:
bonds (distance) C4'-P energy: -17.912
bonds (distance) P-C4' energy: -15.943
flat angles C4'-P-C4' energy: -18.308
flat angles P-C4'-P energy: -7.936
tors. eta vs tors. theta energy: -12.375
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -208.109379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.109379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.722310 (E_RNA)
where:
Base-Base interactions energy: -131.629
where: short stacking energy: -62.922
Base-Backbone interact. energy: 0.068
local terms energy: -78.161090
where:
bonds (distance) C4'-P energy: -15.760
bonds (distance) P-C4' energy: -16.732
flat angles C4'-P-C4' energy: -14.722
flat angles P-C4'-P energy: -13.346
tors. eta vs tors. theta energy: -17.601
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: 6, replica: 7
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -146.147241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.147241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.221365 (E_RNA)
where:
Base-Base interactions energy: -105.739
where: short stacking energy: -39.568
Base-Backbone interact. energy: 0.672
local terms energy: -46.154402
where:
bonds (distance) C4'-P energy: -16.984
bonds (distance) P-C4' energy: -17.532
flat angles C4'-P-C4' energy: -5.366
flat angles P-C4'-P energy: 0.432
tors. eta vs tors. theta energy: -6.704
Dist. restrs. and SS energy: 5.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -142.587693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.587693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.812429 (E_RNA)
where:
Base-Base interactions energy: -96.019
where: short stacking energy: -32.010
Base-Backbone interact. energy: -0.946
local terms energy: -48.847053
where:
bonds (distance) C4'-P energy: -14.401
bonds (distance) P-C4' energy: -14.388
flat angles C4'-P-C4' energy: -5.405
flat angles P-C4'-P energy: -4.147
tors. eta vs tors. theta energy: -10.506
Dist. restrs. and SS energy: 3.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -155.170487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.170487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.759179 (E_RNA)
where:
Base-Base interactions energy: -101.061
where: short stacking energy: -31.750
Base-Backbone interact. energy: -0.352
local terms energy: -59.345841
where:
bonds (distance) C4'-P energy: -14.289
bonds (distance) P-C4' energy: -14.437
flat angles C4'-P-C4' energy: -16.586
flat angles P-C4'-P energy: -6.868
tors. eta vs tors. theta energy: -7.166
Dist. restrs. and SS energy: 5.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -239.316610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.316610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.412640 (E_RNA)
where:
Base-Base interactions energy: -154.825
where: short stacking energy: -70.877
Base-Backbone interact. energy: -0.128
local terms energy: -84.460434
where:
bonds (distance) C4'-P energy: -16.182
bonds (distance) P-C4' energy: -19.528
flat angles C4'-P-C4' energy: -18.531
flat angles P-C4'-P energy: -11.057
tors. eta vs tors. theta energy: -19.162
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: 233
Temperature: 0.964286
Total energy: -210.812045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.812045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.056107 (E_RNA)
where:
Base-Base interactions energy: -135.487
where: short stacking energy: -58.099
Base-Backbone interact. energy: -0.242
local terms energy: -76.957508
where:
bonds (distance) C4'-P energy: -15.688
bonds (distance) P-C4' energy: -17.019
flat angles C4'-P-C4' energy: -16.846
flat angles P-C4'-P energy: -11.122
tors. eta vs tors. theta energy: -16.282
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -220.132457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.132457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.192896 (E_RNA)
where:
Base-Base interactions energy: -146.393
where: short stacking energy: -58.203
Base-Backbone interact. energy: -0.996
local terms energy: -72.803911
where:
bonds (distance) C4'-P energy: -11.433
bonds (distance) P-C4' energy: -19.011
flat angles C4'-P-C4' energy: -17.898
flat angles P-C4'-P energy: -11.968
tors. eta vs tors. theta energy: -12.494
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: 3
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -216.178933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.178933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.553321 (E_RNA)
where:
Base-Base interactions energy: -139.601
where: short stacking energy: -61.536
Base-Backbone interact. energy: 0.576
local terms energy: -77.528888
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -16.088
flat angles C4'-P-C4' energy: -16.022
flat angles P-C4'-P energy: -12.165
tors. eta vs tors. theta energy: -16.867
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: 233
Temperature: 1.157143
Total energy: -197.261400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.261400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.385643 (E_RNA)
where:
Base-Base interactions energy: -129.710
where: short stacking energy: -47.094
Base-Backbone interact. energy: -0.996
local terms energy: -66.679772
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -15.952
flat angles C4'-P-C4' energy: -16.352
flat angles P-C4'-P energy: -9.983
tors. eta vs tors. theta energy: -9.347
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: 5
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -149.635447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.635447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.382553 (E_RNA)
where:
Base-Base interactions energy: -94.192
where: short stacking energy: -34.015
Base-Backbone interact. energy: 1.254
local terms energy: -59.444292
where:
bonds (distance) C4'-P energy: -16.953
bonds (distance) P-C4' energy: -12.873
flat angles C4'-P-C4' energy: -13.627
flat angles P-C4'-P energy: -11.168
tors. eta vs tors. theta energy: -4.823
Dist. restrs. and SS energy: 2.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -121.539486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.539486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.184669 (E_RNA)
where:
Base-Base interactions energy: -71.501
where: short stacking energy: -23.996
Base-Backbone interact. energy: -0.501
local terms energy: -54.882990
where:
bonds (distance) C4'-P energy: -14.952
bonds (distance) P-C4' energy: -11.586
flat angles C4'-P-C4' energy: -11.864
flat angles P-C4'-P energy: -11.587
tors. eta vs tors. theta energy: -4.894
Dist. restrs. and SS energy: 4.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -133.564275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.564275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.229050 (E_RNA)
where:
Base-Base interactions energy: -88.602
where: short stacking energy: -36.796
Base-Backbone interact. energy: -0.129
local terms energy: -57.234283
where:
bonds (distance) C4'-P energy: -14.033
bonds (distance) P-C4' energy: -14.658
flat angles C4'-P-C4' energy: -10.081
flat angles P-C4'-P energy: -13.376
tors. eta vs tors. theta energy: -5.086
Dist. restrs. and SS energy: 11.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -237.614493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.614493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.464865 (E_RNA)
where:
Base-Base interactions energy: -157.313
where: short stacking energy: -73.534
Base-Backbone interact. energy: -0.070
local terms energy: -81.081770
where:
bonds (distance) C4'-P energy: -18.367
bonds (distance) P-C4' energy: -13.802
flat angles C4'-P-C4' energy: -19.172
flat angles P-C4'-P energy: -11.636
tors. eta vs tors. theta energy: -18.105
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: 2, replica: 6
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -222.154230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.154230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.498411 (E_RNA)
where:
Base-Base interactions energy: -144.302
where: short stacking energy: -64.677
Base-Backbone interact. energy: -0.115
local terms energy: -79.103915
where:
bonds (distance) C4'-P energy: -13.651
bonds (distance) P-C4' energy: -14.959
flat angles C4'-P-C4' energy: -20.640
flat angles P-C4'-P energy: -13.712
tors. eta vs tors. theta energy: -16.143
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -205.243509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.243509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.322369 (E_RNA)
where:
Base-Base interactions energy: -130.261
where: short stacking energy: -46.158
Base-Backbone interact. energy: 0.263
local terms energy: -75.324443
where:
bonds (distance) C4'-P energy: -18.090
bonds (distance) P-C4' energy: -18.729
flat angles C4'-P-C4' energy: -11.749
flat angles P-C4'-P energy: -10.793
tors. eta vs tors. theta energy: -15.964
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: 8
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -200.492000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.492000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.613981 (E_RNA)
where:
Base-Base interactions energy: -140.768
where: short stacking energy: -52.969
Base-Backbone interact. energy: -1.582
local terms energy: -58.264747
where:
bonds (distance) C4'-P energy: -14.079
bonds (distance) P-C4' energy: -9.929
flat angles C4'-P-C4' energy: -15.111
flat angles P-C4'-P energy: -7.667
tors. eta vs tors. theta energy: -11.479
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: 4
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -183.181394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.181394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.408450 (E_RNA)
where:
Base-Base interactions energy: -124.817
where: short stacking energy: -46.470
Base-Backbone interact. energy: -0.784
local terms energy: -58.022470
where:
bonds (distance) C4'-P energy: -11.152
bonds (distance) P-C4' energy: -17.879
flat angles C4'-P-C4' energy: -10.929
flat angles P-C4'-P energy: -10.612
tors. eta vs tors. theta energy: -7.451
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -157.102531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.102531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.958217 (E_RNA)
where:
Base-Base interactions energy: -100.745
where: short stacking energy: -36.837
Base-Backbone interact. energy: -1.183
local terms energy: -59.029817
where:
bonds (distance) C4'-P energy: -12.890
bonds (distance) P-C4' energy: -15.137
flat angles C4'-P-C4' energy: -15.510
flat angles P-C4'-P energy: -6.293
tors. eta vs tors. theta energy: -9.200
Dist. restrs. and SS energy: 3.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -146.254479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.254479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.135421 (E_RNA)
where:
Base-Base interactions energy: -99.519
where: short stacking energy: -22.115
Base-Backbone interact. energy: -0.494
local terms energy: -49.109736
where:
bonds (distance) C4'-P energy: -15.785
bonds (distance) P-C4' energy: -14.896
flat angles C4'-P-C4' energy: -12.972
flat angles P-C4'-P energy: -3.151
tors. eta vs tors. theta energy: -2.306
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -111.822486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.822486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.209693 (E_RNA)
where:
Base-Base interactions energy: -68.679
where: short stacking energy: -16.287
Base-Backbone interact. energy: -1.146
local terms energy: -49.384825
where:
bonds (distance) C4'-P energy: -9.773
bonds (distance) P-C4' energy: -17.949
flat angles C4'-P-C4' energy: -11.222
flat angles P-C4'-P energy: -6.903
tors. eta vs tors. theta energy: -3.539
Dist. restrs. and SS energy: 7.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -228.136459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.136459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.428725 (E_RNA)
where:
Base-Base interactions energy: -152.795
where: short stacking energy: -68.190
Base-Backbone interact. energy: -0.294
local terms energy: -75.481975
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -18.525
flat angles C4'-P-C4' energy: -13.779
flat angles P-C4'-P energy: -9.920
tors. eta vs tors. theta energy: -16.410
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -211.818540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.818540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.233285 (E_RNA)
where:
Base-Base interactions energy: -133.747
where: short stacking energy: -47.986
Base-Backbone interact. energy: -0.460
local terms energy: -79.564403
where:
bonds (distance) C4'-P energy: -16.513
bonds (distance) P-C4' energy: -17.749
flat angles C4'-P-C4' energy: -16.687
flat angles P-C4'-P energy: -12.857
tors. eta vs tors. theta energy: -15.759
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -206.462171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.462171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.644601 (E_RNA)
where:
Base-Base interactions energy: -141.458
where: short stacking energy: -61.467
Base-Backbone interact. energy: -0.036
local terms energy: -65.235934
where:
bonds (distance) C4'-P energy: -12.533
bonds (distance) P-C4' energy: -18.112
flat angles C4'-P-C4' energy: -15.422
flat angles P-C4'-P energy: -0.049
tors. eta vs tors. theta energy: -19.119
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -198.873555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.873555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.126227 (E_RNA)
where:
Base-Base interactions energy: -142.237
where: short stacking energy: -50.875
Base-Backbone interact. energy: -0.778
local terms energy: -58.527107
where:
bonds (distance) C4'-P energy: -14.852
bonds (distance) P-C4' energy: -15.022
flat angles C4'-P-C4' energy: -11.755
flat angles P-C4'-P energy: -6.093
tors. eta vs tors. theta energy: -10.805
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -184.877224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.877224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.180348 (E_RNA)
where:
Base-Base interactions energy: -125.891
where: short stacking energy: -41.921
Base-Backbone interact. energy: -1.023
local terms energy: -60.666900
where:
bonds (distance) C4'-P energy: -12.560
bonds (distance) P-C4' energy: -15.828
flat angles C4'-P-C4' energy: -15.954
flat angles P-C4'-P energy: -8.160
tors. eta vs tors. theta energy: -8.165
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -145.264838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.264838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.288845 (E_RNA)
where:
Base-Base interactions energy: -106.260
where: short stacking energy: -40.916
Base-Backbone interact. energy: -0.601
local terms energy: -46.427875
where:
bonds (distance) C4'-P energy: -11.502
bonds (distance) P-C4' energy: -10.421
flat angles C4'-P-C4' energy: -12.958
flat angles P-C4'-P energy: -7.227
tors. eta vs tors. theta energy: -4.320
Dist. restrs. and SS energy: 8.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -147.199010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.199010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.283268 (E_RNA)
where:
Base-Base interactions energy: -97.860
where: short stacking energy: -33.369
Base-Backbone interact. energy: -1.228
local terms energy: -53.316432
where:
bonds (distance) C4'-P energy: -12.621
bonds (distance) P-C4' energy: -12.572
flat angles C4'-P-C4' energy: -14.329
flat angles P-C4'-P energy: -7.992
tors. eta vs tors. theta energy: -5.803
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -130.553449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.553449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.013000 (E_RNA)
where:
Base-Base interactions energy: -94.116
where: short stacking energy: -28.621
Base-Backbone interact. energy: -0.758
local terms energy: -40.139860
where:
bonds (distance) C4'-P energy: -9.374
bonds (distance) P-C4' energy: -14.874
flat angles C4'-P-C4' energy: -6.365
flat angles P-C4'-P energy: -2.281
tors. eta vs tors. theta energy: -7.246
Dist. restrs. and SS energy: 4.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -240.339080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.339080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.510344 (E_RNA)
where:
Base-Base interactions energy: -150.653
where: short stacking energy: -64.746
Base-Backbone interact. energy: -0.306
local terms energy: -89.551888
where:
bonds (distance) C4'-P energy: -19.878
bonds (distance) P-C4' energy: -17.914
flat angles C4'-P-C4' energy: -18.904
flat angles P-C4'-P energy: -13.334
tors. eta vs tors. theta energy: -19.522
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -200.834861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.834861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.306263 (E_RNA)
where:
Base-Base interactions energy: -129.228
where: short stacking energy: -51.410
Base-Backbone interact. energy: -0.368
local terms energy: -72.663270
where:
bonds (distance) C4'-P energy: -19.486
bonds (distance) P-C4' energy: -16.234
flat angles C4'-P-C4' energy: -12.567
flat angles P-C4'-P energy: -8.614
tors. eta vs tors. theta energy: -15.763
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -221.597357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.597357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.623698 (E_RNA)
where:
Base-Base interactions energy: -148.906
where: short stacking energy: -64.446
Base-Backbone interact. energy: -0.271
local terms energy: -72.835177
where:
bonds (distance) C4'-P energy: -13.081
bonds (distance) P-C4' energy: -15.117
flat angles C4'-P-C4' energy: -17.292
flat angles P-C4'-P energy: -11.255
tors. eta vs tors. theta energy: -16.090
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -200.074009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.074009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.132200 (E_RNA)
where:
Base-Base interactions energy: -131.273
where: short stacking energy: -53.155
Base-Backbone interact. energy: -0.775
local terms energy: -68.083734
where:
bonds (distance) C4'-P energy: -12.869
bonds (distance) P-C4' energy: -16.110
flat angles C4'-P-C4' energy: -13.587
flat angles P-C4'-P energy: -11.185
tors. eta vs tors. theta energy: -14.333
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: 7
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -158.202037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.202037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.883708 (E_RNA)
where:
Base-Base interactions energy: -109.459
where: short stacking energy: -36.147
Base-Backbone interact. energy: -0.742
local terms energy: -50.683060
where:
bonds (distance) C4'-P energy: -9.287
bonds (distance) P-C4' energy: -12.300
flat angles C4'-P-C4' energy: -13.262
flat angles P-C4'-P energy: -15.023
tors. eta vs tors. theta energy: -0.811
Dist. restrs. and SS energy: 2.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -175.801691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.801691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.252526 (E_RNA)
where:
Base-Base interactions energy: -122.209
where: short stacking energy: -47.668
Base-Backbone interact. energy: -0.195
local terms energy: -61.536870
where:
bonds (distance) C4'-P energy: -9.905
bonds (distance) P-C4' energy: -17.703
flat angles C4'-P-C4' energy: -15.080
flat angles P-C4'-P energy: -11.116
tors. eta vs tors. theta energy: -7.732
Dist. restrs. and SS energy: 6.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -143.362091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.362091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.197364 (E_RNA)
where:
Base-Base interactions energy: -93.502
where: short stacking energy: -30.563
Base-Backbone interact. energy: -0.653
local terms energy: -56.041834
where:
bonds (distance) C4'-P energy: -18.826
bonds (distance) P-C4' energy: -9.802
flat angles C4'-P-C4' energy: -9.678
flat angles P-C4'-P energy: -10.775
tors. eta vs tors. theta energy: -6.961
Dist. restrs. and SS energy: 6.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -149.302439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.302439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.502144 (E_RNA)
where:
Base-Base interactions energy: -94.151
where: short stacking energy: -30.844
Base-Backbone interact. energy: -0.979
local terms energy: -57.015189
where:
bonds (distance) C4'-P energy: -12.000
bonds (distance) P-C4' energy: -15.449
flat angles C4'-P-C4' energy: -15.938
flat angles P-C4'-P energy: -7.712
tors. eta vs tors. theta energy: -5.916
Dist. restrs. and SS energy: 2.200 (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: 2
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -234.832180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.832180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.993006 (E_RNA)
where:
Base-Base interactions energy: -151.476
where: short stacking energy: -69.814
Base-Backbone interact. energy: -0.391
local terms energy: -83.126108
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -14.266
flat angles C4'-P-C4' energy: -17.990
flat angles P-C4'-P energy: -14.481
tors. eta vs tors. theta energy: -18.870
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -226.951480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.951480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.122810 (E_RNA)
where:
Base-Base interactions energy: -151.211
where: short stacking energy: -61.810
Base-Backbone interact. energy: -0.914
local terms energy: -75.501199
where:
bonds (distance) C4'-P energy: -17.804
bonds (distance) P-C4' energy: -15.635
flat angles C4'-P-C4' energy: -12.555
flat angles P-C4'-P energy: -11.262
tors. eta vs tors. theta energy: -18.246
Dist. restrs. and SS energy: 0.171 (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: 3
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -208.171770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.171770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.515354 (E_RNA)
where:
Base-Base interactions energy: -137.453
where: short stacking energy: -53.143
Base-Backbone interact. energy: -0.616
local terms energy: -70.889513
where:
bonds (distance) C4'-P energy: -13.511
bonds (distance) P-C4' energy: -15.924
flat angles C4'-P-C4' energy: -18.672
flat angles P-C4'-P energy: -8.594
tors. eta vs tors. theta energy: -14.188
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -205.905122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.905122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.270996 (E_RNA)
where:
Base-Base interactions energy: -137.687
where: short stacking energy: -61.452
Base-Backbone interact. energy: -0.677
local terms energy: -67.906678
where:
bonds (distance) C4'-P energy: -14.239
bonds (distance) P-C4' energy: -15.945
flat angles C4'-P-C4' energy: -15.567
flat angles P-C4'-P energy: -10.043
tors. eta vs tors. theta energy: -12.113
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -160.834141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.834141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.336008 (E_RNA)
where:
Base-Base interactions energy: -111.692
where: short stacking energy: -39.887
Base-Backbone interact. energy: -1.077
local terms energy: -51.566881
where:
bonds (distance) C4'-P energy: -19.005
bonds (distance) P-C4' energy: -10.827
flat angles C4'-P-C4' energy: -11.946
flat angles P-C4'-P energy: -8.999
tors. eta vs tors. theta energy: -0.790
Dist. restrs. and SS energy: 3.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -179.357760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.357760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.929110 (E_RNA)
where:
Base-Base interactions energy: -121.443
where: short stacking energy: -39.457
Base-Backbone interact. energy: -1.156
local terms energy: -57.829622
where:
bonds (distance) C4'-P energy: -15.456
bonds (distance) P-C4' energy: -10.786
flat angles C4'-P-C4' energy: -13.146
flat angles P-C4'-P energy: -10.469
tors. eta vs tors. theta energy: -7.972
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -149.911972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.911972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.758612 (E_RNA)
where:
Base-Base interactions energy: -99.601
where: short stacking energy: -33.467
Base-Backbone interact. energy: 1.020
local terms energy: -56.177784
where:
bonds (distance) C4'-P energy: -8.999
bonds (distance) P-C4' energy: -10.558
flat angles C4'-P-C4' energy: -17.594
flat angles P-C4'-P energy: -9.808
tors. eta vs tors. theta energy: -9.219
Dist. restrs. and SS energy: 4.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -151.312663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.312663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.618758 (E_RNA)
where:
Base-Base interactions energy: -97.865
where: short stacking energy: -31.442
Base-Backbone interact. energy: -0.455
local terms energy: -53.298521
where:
bonds (distance) C4'-P energy: -9.557
bonds (distance) P-C4' energy: -14.226
flat angles C4'-P-C4' energy: -15.587
flat angles P-C4'-P energy: -8.356
tors. eta vs tors. theta energy: -5.574
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -233.294197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.294197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.724113 (E_RNA)
where:
Base-Base interactions energy: -156.202
where: short stacking energy: -68.568
Base-Backbone interact. energy: -0.188
local terms energy: -77.334798
where:
bonds (distance) C4'-P energy: -10.082
bonds (distance) P-C4' energy: -16.278
flat angles C4'-P-C4' energy: -16.644
flat angles P-C4'-P energy: -13.281
tors. eta vs tors. theta energy: -21.049
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: 2, replica: 2
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -234.555818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.555818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.571779 (E_RNA)
where:
Base-Base interactions energy: -156.181
where: short stacking energy: -69.240
Base-Backbone interact. energy: -0.437
local terms energy: -77.953398
where:
bonds (distance) C4'-P energy: -13.899
bonds (distance) P-C4' energy: -18.688
flat angles C4'-P-C4' energy: -14.216
flat angles P-C4'-P energy: -13.041
tors. eta vs tors. theta energy: -18.110
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -225.583489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.583489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.771154 (E_RNA)
where:
Base-Base interactions energy: -146.712
where: short stacking energy: -55.569
Base-Backbone interact. energy: -0.795
local terms energy: -78.367656
where:
bonds (distance) C4'-P energy: -10.079
bonds (distance) P-C4' energy: -15.849
flat angles C4'-P-C4' energy: -19.905
flat angles P-C4'-P energy: -13.407
tors. eta vs tors. theta energy: -19.126
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -201.017905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.017905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.416281 (E_RNA)
where:
Base-Base interactions energy: -136.973
where: short stacking energy: -60.168
Base-Backbone interact. energy: -1.068
local terms energy: -63.572226
where:
bonds (distance) C4'-P energy: -12.032
bonds (distance) P-C4' energy: -11.635
flat angles C4'-P-C4' energy: -14.118
flat angles P-C4'-P energy: -7.858
tors. eta vs tors. theta energy: -17.929
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -200.604416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.604416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.672856 (E_RNA)
where:
Base-Base interactions energy: -134.611
where: short stacking energy: -51.343
Base-Backbone interact. energy: -0.945
local terms energy: -68.078113
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -19.604
flat angles C4'-P-C4' energy: -15.476
flat angles P-C4'-P energy: -9.584
tors. eta vs tors. theta energy: -10.603
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -162.483800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.483800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.824818 (E_RNA)
where:
Base-Base interactions energy: -115.812
where: short stacking energy: -36.013
Base-Backbone interact. energy: 0.369
local terms energy: -50.381864
where:
bonds (distance) C4'-P energy: -14.525
bonds (distance) P-C4' energy: -11.123
flat angles C4'-P-C4' energy: -12.719
flat angles P-C4'-P energy: -6.293
tors. eta vs tors. theta energy: -5.721
Dist. restrs. and SS energy: 3.341 (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: 5
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -173.473601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.473601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.925858 (E_RNA)
where:
Base-Base interactions energy: -114.973
where: short stacking energy: -40.529
Base-Backbone interact. energy: -2.530
local terms energy: -56.422949
where:
bonds (distance) C4'-P energy: -9.834
bonds (distance) P-C4' energy: -16.281
flat angles C4'-P-C4' energy: -15.611
flat angles P-C4'-P energy: -5.512
tors. eta vs tors. theta energy: -9.185
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: 8, replica: 1
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -150.506425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.506425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.259240 (E_RNA)
where:
Base-Base interactions energy: -105.746
where: short stacking energy: -41.057
Base-Backbone interact. energy: 2.045
local terms energy: -51.558459
where:
bonds (distance) C4'-P energy: -10.348
bonds (distance) P-C4' energy: -15.795
flat angles C4'-P-C4' energy: -9.338
flat angles P-C4'-P energy: -8.866
tors. eta vs tors. theta energy: -7.212
Dist. restrs. and SS energy: 4.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -235.292024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.292024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.417091 (E_RNA)
where:
Base-Base interactions energy: -160.335
where: short stacking energy: -70.397
Base-Backbone interact. energy: 0.006
local terms energy: -75.087759
where:
bonds (distance) C4'-P energy: -12.434
bonds (distance) P-C4' energy: -17.040
flat angles C4'-P-C4' energy: -14.384
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -19.334
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: 2
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -241.014114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.014114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.029188 (E_RNA)
where:
Base-Base interactions energy: -160.215
where: short stacking energy: -68.632
Base-Backbone interact. energy: -0.428
local terms energy: -80.386195
where:
bonds (distance) C4'-P energy: -17.236
bonds (distance) P-C4' energy: -19.442
flat angles C4'-P-C4' energy: -14.574
flat angles P-C4'-P energy: -13.056
tors. eta vs tors. theta energy: -16.078
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -219.568284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.568284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.325028 (E_RNA)
where:
Base-Base interactions energy: -139.140
where: short stacking energy: -57.099
Base-Backbone interact. energy: -1.109
local terms energy: -80.630883
where:
bonds (distance) C4'-P energy: -15.342
bonds (distance) P-C4' energy: -20.302
flat angles C4'-P-C4' energy: -18.154
flat angles P-C4'-P energy: -8.259
tors. eta vs tors. theta energy: -18.573
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -204.267440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.267440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.400723 (E_RNA)
where:
Base-Base interactions energy: -141.562
where: short stacking energy: -52.583
Base-Backbone interact. energy: -0.725
local terms energy: -63.935901
where:
bonds (distance) C4'-P energy: -17.080
bonds (distance) P-C4' energy: -10.903
flat angles C4'-P-C4' energy: -12.554
flat angles P-C4'-P energy: -13.295
tors. eta vs tors. theta energy: -10.104
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -204.713392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.713392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.825246 (E_RNA)
where:
Base-Base interactions energy: -131.793
where: short stacking energy: -53.051
Base-Backbone interact. energy: -0.660
local terms energy: -72.824916
where:
bonds (distance) C4'-P energy: -14.376
bonds (distance) P-C4' energy: -14.631
flat angles C4'-P-C4' energy: -13.119
flat angles P-C4'-P energy: -14.679
tors. eta vs tors. theta energy: -16.020
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -181.164475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.164475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.434375 (E_RNA)
where:
Base-Base interactions energy: -125.562
where: short stacking energy: -44.335
Base-Backbone interact. energy: -1.030
local terms energy: -54.842586
where:
bonds (distance) C4'-P energy: -9.263
bonds (distance) P-C4' energy: -18.949
flat angles C4'-P-C4' energy: -8.589
flat angles P-C4'-P energy: -10.120
tors. eta vs tors. theta energy: -7.921
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: 7, replica: 7
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -163.357763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.357763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.498449 (E_RNA)
where:
Base-Base interactions energy: -107.423
where: short stacking energy: -37.278
Base-Backbone interact. energy: -0.660
local terms energy: -56.415067
where:
bonds (distance) C4'-P energy: -17.373
bonds (distance) P-C4' energy: -15.568
flat angles C4'-P-C4' energy: -9.531
flat angles P-C4'-P energy: -5.792
tors. eta vs tors. theta energy: -8.151
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: 8, replica: 1
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -131.255034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.255034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.534719 (E_RNA)
where:
Base-Base interactions energy: -81.437
where: short stacking energy: -26.854
Base-Backbone interact. energy: -0.550
local terms energy: -52.547316
where:
bonds (distance) C4'-P energy: -11.842
bonds (distance) P-C4' energy: -18.540
flat angles C4'-P-C4' energy: -14.600
flat angles P-C4'-P energy: -5.369
tors. eta vs tors. theta energy: -2.196
Dist. restrs. and SS energy: 3.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -236.524627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.524627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.731416 (E_RNA)
where:
Base-Base interactions energy: -153.726
where: short stacking energy: -63.052
Base-Backbone interact. energy: -0.023
local terms energy: -83.099334
where:
bonds (distance) C4'-P energy: -17.589
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -15.375
flat angles P-C4'-P energy: -13.547
tors. eta vs tors. theta energy: -16.857
Dist. restrs. and SS energy: 0.207 (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: 2
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -223.301081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.301081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.649892 (E_RNA)
where:
Base-Base interactions energy: -150.866
where: short stacking energy: -69.426
Base-Backbone interact. energy: -0.880
local terms energy: -71.903775
where:
bonds (distance) C4'-P energy: -19.240
bonds (distance) P-C4' energy: -15.750
flat angles C4'-P-C4' energy: -15.964
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -11.810
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: 3, replica: 8
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -195.302305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.302305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.441544 (E_RNA)
where:
Base-Base interactions energy: -121.758
where: short stacking energy: -42.113
Base-Backbone interact. energy: -0.538
local terms energy: -76.834316
where:
bonds (distance) C4'-P energy: -15.267
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -17.690
flat angles P-C4'-P energy: -14.262
tors. eta vs tors. theta energy: -12.815
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.689 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -189.472498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.472498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.204491 (E_RNA)
where:
Base-Base interactions energy: -126.156
where: short stacking energy: -44.196
Base-Backbone interact. energy: -0.971
local terms energy: -63.174777
where:
bonds (distance) C4'-P energy: -13.920
bonds (distance) P-C4' energy: -13.036
flat angles C4'-P-C4' energy: -14.586
flat angles P-C4'-P energy: -9.320
tors. eta vs tors. theta energy: -12.312
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -204.046606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.046606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.602150 (E_RNA)
where:
Base-Base interactions energy: -129.812
where: short stacking energy: -55.810
Base-Backbone interact. energy: 0.375
local terms energy: -75.452695
where:
bonds (distance) C4'-P energy: -16.872
bonds (distance) P-C4' energy: -11.869
flat angles C4'-P-C4' energy: -17.262
flat angles P-C4'-P energy: -12.872
tors. eta vs tors. theta energy: -16.577
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -170.119900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.119900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.873969 (E_RNA)
where:
Base-Base interactions energy: -108.396
where: short stacking energy: -42.864
Base-Backbone interact. energy: -1.297
local terms energy: -61.180921
where:
bonds (distance) C4'-P energy: -15.031
bonds (distance) P-C4' energy: -15.788
flat angles C4'-P-C4' energy: -14.491
flat angles P-C4'-P energy: -10.150
tors. eta vs tors. theta energy: -5.721
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -162.752029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.752029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.303007 (E_RNA)
where:
Base-Base interactions energy: -105.935
where: short stacking energy: -33.186
Base-Backbone interact. energy: -0.423
local terms energy: -60.944621
where:
bonds (distance) C4'-P energy: -14.124
bonds (distance) P-C4' energy: -16.774
flat angles C4'-P-C4' energy: -14.586
flat angles P-C4'-P energy: -10.459
tors. eta vs tors. theta energy: -5.001
Dist. restrs. and SS energy: 4.551 (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: 7
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -140.024287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.024287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.563718 (E_RNA)
where:
Base-Base interactions energy: -96.485
where: short stacking energy: -35.386
Base-Backbone interact. energy: -1.018
local terms energy: -44.770570
where:
bonds (distance) C4'-P energy: -10.116
bonds (distance) P-C4' energy: -13.454
flat angles C4'-P-C4' energy: -13.110
flat angles P-C4'-P energy: -3.385
tors. eta vs tors. theta energy: -4.706
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -225.092068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.092068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.333382 (E_RNA)
where:
Base-Base interactions energy: -145.100
where: short stacking energy: -59.442
Base-Backbone interact. energy: 0.133
local terms energy: -80.366333
where:
bonds (distance) C4'-P energy: -18.598
bonds (distance) P-C4' energy: -17.079
flat angles C4'-P-C4' energy: -17.115
flat angles P-C4'-P energy: -13.660
tors. eta vs tors. theta energy: -13.914
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: 2
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -225.723438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.723438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.938214 (E_RNA)
where:
Base-Base interactions energy: -142.273
where: short stacking energy: -63.059
Base-Backbone interact. energy: -1.205
local terms energy: -82.460569
where:
bonds (distance) C4'-P energy: -11.061
bonds (distance) P-C4' energy: -21.135
flat angles C4'-P-C4' energy: -19.616
flat angles P-C4'-P energy: -12.747
tors. eta vs tors. theta energy: -17.902
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: 8
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -202.455097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.455097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.629646 (E_RNA)
where:
Base-Base interactions energy: -135.221
where: short stacking energy: -53.701
Base-Backbone interact. energy: -0.374
local terms energy: -67.170599
where:
bonds (distance) C4'-P energy: -12.065
bonds (distance) P-C4' energy: -16.084
flat angles C4'-P-C4' energy: -15.055
flat angles P-C4'-P energy: -12.687
tors. eta vs tors. theta energy: -11.280
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -212.456491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.456491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.489122 (E_RNA)
where:
Base-Base interactions energy: -145.461
where: short stacking energy: -57.541
Base-Backbone interact. energy: -0.712
local terms energy: -68.077276
where:
bonds (distance) C4'-P energy: -14.455
bonds (distance) P-C4' energy: -14.438
flat angles C4'-P-C4' energy: -15.610
flat angles P-C4'-P energy: -7.838
tors. eta vs tors. theta energy: -15.736
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -188.175479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.175479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.476793 (E_RNA)
where:
Base-Base interactions energy: -122.682
where: short stacking energy: -47.280
Base-Backbone interact. energy: -1.040
local terms energy: -64.815976
where:
bonds (distance) C4'-P energy: -15.771
bonds (distance) P-C4' energy: -14.430
flat angles C4'-P-C4' energy: -11.107
flat angles P-C4'-P energy: -12.317
tors. eta vs tors. theta energy: -11.190
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -183.153599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.153599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.415115 (E_RNA)
where:
Base-Base interactions energy: -119.433
where: short stacking energy: -45.623
Base-Backbone interact. energy: -0.768
local terms energy: -64.213804
where:
bonds (distance) C4'-P energy: -14.848
bonds (distance) P-C4' energy: -19.020
flat angles C4'-P-C4' energy: -11.375
flat angles P-C4'-P energy: -8.924
tors. eta vs tors. theta energy: -10.047
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -135.194812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.194812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.914116 (E_RNA)
where:
Base-Base interactions energy: -97.317
where: short stacking energy: -32.092
Base-Backbone interact. energy: -0.563
local terms energy: -39.034055
where:
bonds (distance) C4'-P energy: -10.861
bonds (distance) P-C4' energy: -8.907
flat angles C4'-P-C4' energy: -12.665
flat angles P-C4'-P energy: -2.770
tors. eta vs tors. theta energy: -3.832
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: 8, replica: 7
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -118.981230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.981230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.976148 (E_RNA)
where:
Base-Base interactions energy: -72.003
where: short stacking energy: -30.523
Base-Backbone interact. energy: 0.647
local terms energy: -52.621075
where:
bonds (distance) C4'-P energy: -14.522
bonds (distance) P-C4' energy: -14.275
flat angles C4'-P-C4' energy: -9.165
flat angles P-C4'-P energy: -12.252
tors. eta vs tors. theta energy: -2.408
Dist. restrs. and SS energy: 4.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -214.448470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.448470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.672234 (E_RNA)
where:
Base-Base interactions energy: -140.630
where: short stacking energy: -52.738
Base-Backbone interact. energy: -0.150
local terms energy: -73.891909
where:
bonds (distance) C4'-P energy: -17.404
bonds (distance) P-C4' energy: -15.048
flat angles C4'-P-C4' energy: -12.743
flat angles P-C4'-P energy: -11.891
tors. eta vs tors. theta energy: -16.805
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: 2
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -220.264519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.264519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.645311 (E_RNA)
where:
Base-Base interactions energy: -143.985
where: short stacking energy: -64.122
Base-Backbone interact. energy: -0.774
local terms energy: -75.886314
where:
bonds (distance) C4'-P energy: -17.478
bonds (distance) P-C4' energy: -16.102
flat angles C4'-P-C4' energy: -14.789
flat angles P-C4'-P energy: -11.732
tors. eta vs tors. theta energy: -15.785
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: 3, replica: 3
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -211.928748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.928748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.108670 (E_RNA)
where:
Base-Base interactions energy: -142.652
where: short stacking energy: -55.256
Base-Backbone interact. energy: -0.466
local terms energy: -68.990350
where:
bonds (distance) C4'-P energy: -7.903
bonds (distance) P-C4' energy: -16.376
flat angles C4'-P-C4' energy: -15.536
flat angles P-C4'-P energy: -11.014
tors. eta vs tors. theta energy: -18.161
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: 8
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -202.224333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.224333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.477474 (E_RNA)
where:
Base-Base interactions energy: -128.865
where: short stacking energy: -50.895
Base-Backbone interact. energy: -1.058
local terms energy: -72.554271
where:
bonds (distance) C4'-P energy: -12.762
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -19.151
flat angles P-C4'-P energy: -11.572
tors. eta vs tors. theta energy: -12.142
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -192.063067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.063067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.399892 (E_RNA)
where:
Base-Base interactions energy: -139.138
where: short stacking energy: -55.613
Base-Backbone interact. energy: -0.446
local terms energy: -52.816116
where:
bonds (distance) C4'-P energy: -6.087
bonds (distance) P-C4' energy: -12.716
flat angles C4'-P-C4' energy: -14.443
flat angles P-C4'-P energy: -7.465
tors. eta vs tors. theta energy: -12.105
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -172.426157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.426157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.161701 (E_RNA)
where:
Base-Base interactions energy: -123.982
where: short stacking energy: -40.665
Base-Backbone interact. energy: -0.766
local terms energy: -48.429517
where:
bonds (distance) C4'-P energy: -6.809
bonds (distance) P-C4' energy: -11.675
flat angles C4'-P-C4' energy: -14.327
flat angles P-C4'-P energy: -6.711
tors. eta vs tors. theta energy: -8.907
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -122.695675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.695675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.385412 (E_RNA)
where:
Base-Base interactions energy: -70.268
where: short stacking energy: -33.410
Base-Backbone interact. energy: -0.181
local terms energy: -55.672314
where:
bonds (distance) C4'-P energy: -11.735
bonds (distance) P-C4' energy: -17.446
flat angles C4'-P-C4' energy: -6.622
flat angles P-C4'-P energy: -12.162
tors. eta vs tors. theta energy: -7.707
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -151.400731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.400731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.694938 (E_RNA)
where:
Base-Base interactions energy: -97.019
where: short stacking energy: -36.282
Base-Backbone interact. energy: 0.006
local terms energy: -57.681542
where:
bonds (distance) C4'-P energy: -10.054
bonds (distance) P-C4' energy: -11.742
flat angles C4'-P-C4' energy: -16.618
flat angles P-C4'-P energy: -10.601
tors. eta vs tors. theta energy: -8.666
Dist. restrs. and SS energy: 3.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -220.603154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.603154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.803332 (E_RNA)
where:
Base-Base interactions energy: -146.360
where: short stacking energy: -61.434
Base-Backbone interact. energy: -0.085
local terms energy: -74.358794
where:
bonds (distance) C4'-P energy: -13.893
bonds (distance) P-C4' energy: -18.468
flat angles C4'-P-C4' energy: -16.551
flat angles P-C4'-P energy: -11.943
tors. eta vs tors. theta energy: -13.505
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: 2
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -226.624046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.624046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.004169 (E_RNA)
where:
Base-Base interactions energy: -150.462
where: short stacking energy: -65.565
Base-Backbone interact. energy: -0.350
local terms energy: -76.192019
where:
bonds (distance) C4'-P energy: -17.684
bonds (distance) P-C4' energy: -16.227
flat angles C4'-P-C4' energy: -12.942
flat angles P-C4'-P energy: -11.771
tors. eta vs tors. theta energy: -17.567
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: 3, replica: 3
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -215.753050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.753050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.899872 (E_RNA)
where:
Base-Base interactions energy: -137.514
where: short stacking energy: -59.269
Base-Backbone interact. energy: 0.534
local terms energy: -81.128393
where:
bonds (distance) C4'-P energy: -18.810
bonds (distance) P-C4' energy: -15.025
flat angles C4'-P-C4' energy: -16.669
flat angles P-C4'-P energy: -13.571
tors. eta vs tors. theta energy: -17.053
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.208 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -202.572111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.572111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.517308 (E_RNA)
where:
Base-Base interactions energy: -133.311
where: short stacking energy: -53.749
Base-Backbone interact. energy: -0.573
local terms energy: -69.633295
where:
bonds (distance) C4'-P energy: -18.500
bonds (distance) P-C4' energy: -18.337
flat angles C4'-P-C4' energy: -12.970
flat angles P-C4'-P energy: -9.258
tors. eta vs tors. theta energy: -10.569
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -198.543548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.543548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.309811 (E_RNA)
where:
Base-Base interactions energy: -127.983
where: short stacking energy: -45.242
Base-Backbone interact. energy: 1.897
local terms energy: -73.223653
where:
bonds (distance) C4'-P energy: -18.331
bonds (distance) P-C4' energy: -17.652
flat angles C4'-P-C4' energy: -13.521
flat angles P-C4'-P energy: -8.900
tors. eta vs tors. theta energy: -14.820
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -164.986092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.986092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.761792 (E_RNA)
where:
Base-Base interactions energy: -115.223
where: short stacking energy: -42.495
Base-Backbone interact. energy: -0.963
local terms energy: -52.575977
where:
bonds (distance) C4'-P energy: -15.176
bonds (distance) P-C4' energy: -15.740
flat angles C4'-P-C4' energy: -8.537
flat angles P-C4'-P energy: -0.834
tors. eta vs tors. theta energy: -12.289
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: 7, replica: 7
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -126.066834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.066834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.844093 (E_RNA)
where:
Base-Base interactions energy: -83.553
where: short stacking energy: -36.847
Base-Backbone interact. energy: -0.666
local terms energy: -46.735968
where:
bonds (distance) C4'-P energy: -6.958
bonds (distance) P-C4' energy: -16.728
flat angles C4'-P-C4' energy: -8.184
flat angles P-C4'-P energy: -7.339
tors. eta vs tors. theta energy: -7.527
Dist. restrs. and SS energy: 2.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -142.356843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.356843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.370053 (E_RNA)
where:
Base-Base interactions energy: -93.486
where: short stacking energy: -35.099
Base-Backbone interact. energy: -0.745
local terms energy: -53.138967
where:
bonds (distance) C4'-P energy: -14.401
bonds (distance) P-C4' energy: -12.410
flat angles C4'-P-C4' energy: -12.950
flat angles P-C4'-P energy: -9.098
tors. eta vs tors. theta energy: -4.279
Dist. restrs. and SS energy: 5.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -218.834485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.834485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.010856 (E_RNA)
where:
Base-Base interactions energy: -147.820
where: short stacking energy: -59.536
Base-Backbone interact. energy: -0.423
local terms energy: -72.364950
where:
bonds (distance) C4'-P energy: -16.475
bonds (distance) P-C4' energy: -15.635
flat angles C4'-P-C4' energy: -13.749
flat angles P-C4'-P energy: -9.940
tors. eta vs tors. theta energy: -16.565
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -219.718558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.718558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.806209 (E_RNA)
where:
Base-Base interactions energy: -141.423
where: short stacking energy: -56.111
Base-Backbone interact. energy: -0.570
local terms energy: -77.813295
where:
bonds (distance) C4'-P energy: -11.441
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -15.773
flat angles P-C4'-P energy: -12.190
tors. eta vs tors. theta energy: -16.884
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -216.506890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.506890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.072592 (E_RNA)
where:
Base-Base interactions energy: -139.846
where: short stacking energy: -60.055
Base-Backbone interact. energy: -0.607
local terms energy: -77.363248
where:
bonds (distance) C4'-P energy: -14.885
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -18.874
flat angles P-C4'-P energy: -9.869
tors. eta vs tors. theta energy: -15.563
Dist. restrs. and SS energy: 0.566 (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: 8
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -203.028762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.028762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.554315 (E_RNA)
where:
Base-Base interactions energy: -144.710
where: short stacking energy: -59.324
Base-Backbone interact. energy: -0.113
local terms energy: -60.083662
where:
bonds (distance) C4'-P energy: -8.990
bonds (distance) P-C4' energy: -15.493
flat angles C4'-P-C4' energy: -11.918
flat angles P-C4'-P energy: -10.603
tors. eta vs tors. theta energy: -13.080
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -187.247930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.247930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.235560 (E_RNA)
where:
Base-Base interactions energy: -113.141
where: short stacking energy: -46.390
Base-Backbone interact. energy: -0.427
local terms energy: -74.667200
where:
bonds (distance) C4'-P energy: -16.041
bonds (distance) P-C4' energy: -16.522
flat angles C4'-P-C4' energy: -17.659
flat angles P-C4'-P energy: -10.340
tors. eta vs tors. theta energy: -14.106
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: 6, replica: 4
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -152.779545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.779545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.055085 (E_RNA)
where:
Base-Base interactions energy: -92.786
where: short stacking energy: -30.710
Base-Backbone interact. energy: 1.232
local terms energy: -62.501603
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -15.810
flat angles C4'-P-C4' energy: -12.659
flat angles P-C4'-P energy: -9.138
tors. eta vs tors. theta energy: -9.447
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -141.467474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.467474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.556717 (E_RNA)
where:
Base-Base interactions energy: -90.402
where: short stacking energy: -30.387
Base-Backbone interact. energy: -0.650
local terms energy: -51.504758
where:
bonds (distance) C4'-P energy: -15.213
bonds (distance) P-C4' energy: -12.943
flat angles C4'-P-C4' energy: -12.664
flat angles P-C4'-P energy: -2.103
tors. eta vs tors. theta energy: -8.583
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -129.379765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.379765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.550248 (E_RNA)
where:
Base-Base interactions energy: -83.439
where: short stacking energy: -32.335
Base-Backbone interact. energy: 0.317
local terms energy: -51.827518
where:
bonds (distance) C4'-P energy: -14.270
bonds (distance) P-C4' energy: -14.831
flat angles C4'-P-C4' energy: -11.514
flat angles P-C4'-P energy: -8.291
tors. eta vs tors. theta energy: -2.922
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -228.085133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.085133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.240121 (E_RNA)
where:
Base-Base interactions energy: -153.904
where: short stacking energy: -61.465
Base-Backbone interact. energy: 0.408
local terms energy: -74.744920
where:
bonds (distance) C4'-P energy: -14.864
bonds (distance) P-C4' energy: -15.856
flat angles C4'-P-C4' energy: -17.589
flat angles P-C4'-P energy: -11.225
tors. eta vs tors. theta energy: -15.210
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: 2
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -220.772062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.772062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.957109 (E_RNA)
where:
Base-Base interactions energy: -141.400
where: short stacking energy: -55.216
Base-Backbone interact. energy: -0.556
local terms energy: -79.000692
where:
bonds (distance) C4'-P energy: -15.838
bonds (distance) P-C4' energy: -19.655
flat angles C4'-P-C4' energy: -16.812
flat angles P-C4'-P energy: -9.860
tors. eta vs tors. theta energy: -16.836
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -221.387370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.387370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.476012 (E_RNA)
where:
Base-Base interactions energy: -142.506
where: short stacking energy: -52.883
Base-Backbone interact. energy: 0.312
local terms energy: -81.476987
where:
bonds (distance) C4'-P energy: -16.608
bonds (distance) P-C4' energy: -18.659
flat angles C4'-P-C4' energy: -19.110
flat angles P-C4'-P energy: -12.980
tors. eta vs tors. theta energy: -14.121
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -210.001935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.001935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.154136 (E_RNA)
where:
Base-Base interactions energy: -129.547
where: short stacking energy: -50.887
Base-Backbone interact. energy: 0.217
local terms energy: -80.823780
where:
bonds (distance) C4'-P energy: -17.569
bonds (distance) P-C4' energy: -21.264
flat angles C4'-P-C4' energy: -12.186
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -16.558
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: 245
Temperature: 1.157143
Total energy: -174.469210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.469210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.741809 (E_RNA)
where:
Base-Base interactions energy: -115.825
where: short stacking energy: -44.985
Base-Backbone interact. energy: 0.119
local terms energy: -60.035842
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -14.144
flat angles C4'-P-C4' energy: -11.337
flat angles P-C4'-P energy: -8.776
tors. eta vs tors. theta energy: -11.975
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -157.195978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.195978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.044438 (E_RNA)
where:
Base-Base interactions energy: -103.807
where: short stacking energy: -37.899
Base-Backbone interact. energy: -0.556
local terms energy: -55.680743
where:
bonds (distance) C4'-P energy: -10.148
bonds (distance) P-C4' energy: -11.647
flat angles C4'-P-C4' energy: -17.403
flat angles P-C4'-P energy: -8.149
tors. eta vs tors. theta energy: -8.334
Dist. restrs. and SS energy: 2.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -151.554689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.554689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.478132 (E_RNA)
where:
Base-Base interactions energy: -101.281
where: short stacking energy: -32.098
Base-Backbone interact. energy: -0.427
local terms energy: -51.526611
where:
bonds (distance) C4'-P energy: -7.825
bonds (distance) P-C4' energy: -19.027
flat angles C4'-P-C4' energy: -12.428
flat angles P-C4'-P energy: -4.550
tors. eta vs tors. theta energy: -7.696
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -141.267438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.267438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.947998 (E_RNA)
where:
Base-Base interactions energy: -89.373
where: short stacking energy: -31.994
Base-Backbone interact. energy: -0.305
local terms energy: -55.794428
where:
bonds (distance) C4'-P energy: -12.095
bonds (distance) P-C4' energy: -10.274
flat angles C4'-P-C4' energy: -15.311
flat angles P-C4'-P energy: -8.816
tors. eta vs tors. theta energy: -9.299
Dist. restrs. and SS energy: 3.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -225.411028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.411028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.571980 (E_RNA)
where:
Base-Base interactions energy: -140.115
where: short stacking energy: -59.609
Base-Backbone interact. energy: -0.513
local terms energy: -84.943971
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -21.430
flat angles C4'-P-C4' energy: -19.235
flat angles P-C4'-P energy: -13.218
tors. eta vs tors. theta energy: -14.984
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -223.176080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.176080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.364012 (E_RNA)
where:
Base-Base interactions energy: -147.407
where: short stacking energy: -63.500
Base-Backbone interact. energy: 0.240
local terms energy: -76.197547
where:
bonds (distance) C4'-P energy: -18.678
bonds (distance) P-C4' energy: -16.011
flat angles C4'-P-C4' energy: -11.156
flat angles P-C4'-P energy: -11.859
tors. eta vs tors. theta energy: -18.493
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: 3, replica: 8
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -219.256849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.256849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.576353 (E_RNA)
where:
Base-Base interactions energy: -141.643
where: short stacking energy: -57.986
Base-Backbone interact. energy: -0.018
local terms energy: -78.730338
where:
bonds (distance) C4'-P energy: -14.609
bonds (distance) P-C4' energy: -22.178
flat angles C4'-P-C4' energy: -13.943
flat angles P-C4'-P energy: -11.389
tors. eta vs tors. theta energy: -16.610
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -201.581091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.581091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.815338 (E_RNA)
where:
Base-Base interactions energy: -133.123
where: short stacking energy: -48.980
Base-Backbone interact. energy: -0.483
local terms energy: -68.795441
where:
bonds (distance) C4'-P energy: -9.702
bonds (distance) P-C4' energy: -16.677
flat angles C4'-P-C4' energy: -17.359
flat angles P-C4'-P energy: -13.318
tors. eta vs tors. theta energy: -11.739
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -169.176417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.176417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.922580 (E_RNA)
where:
Base-Base interactions energy: -114.647
where: short stacking energy: -48.818
Base-Backbone interact. energy: -0.308
local terms energy: -56.967706
where:
bonds (distance) C4'-P energy: -16.508
bonds (distance) P-C4' energy: -14.544
flat angles C4'-P-C4' energy: -9.483
flat angles P-C4'-P energy: -10.019
tors. eta vs tors. theta energy: -6.414
Dist. restrs. and SS energy: 2.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -178.619658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.619658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.029089 (E_RNA)
where:
Base-Base interactions energy: -114.783
where: short stacking energy: -43.293
Base-Backbone interact. energy: -0.647
local terms energy: -64.599957
where:
bonds (distance) C4'-P energy: -17.559
bonds (distance) P-C4' energy: -15.799
flat angles C4'-P-C4' energy: -13.001
flat angles P-C4'-P energy: -6.203
tors. eta vs tors. theta energy: -12.038
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -140.592485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.592485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.733066 (E_RNA)
where:
Base-Base interactions energy: -92.074
where: short stacking energy: -32.209
Base-Backbone interact. energy: -0.679
local terms energy: -52.979707
where:
bonds (distance) C4'-P energy: -17.444
bonds (distance) P-C4' energy: -8.588
flat angles C4'-P-C4' energy: -14.874
flat angles P-C4'-P energy: -3.409
tors. eta vs tors. theta energy: -8.665
Dist. restrs. and SS energy: 5.141 (S_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: 246
Temperature: 1.350000
Total energy: -152.540754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.540754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.616988 (E_RNA)
where:
Base-Base interactions energy: -93.180
where: short stacking energy: -27.834
Base-Backbone interact. energy: -1.149
local terms energy: -62.287657
where:
bonds (distance) C4'-P energy: -16.922
bonds (distance) P-C4' energy: -16.076
flat angles C4'-P-C4' energy: -8.837
flat angles P-C4'-P energy: -12.618
tors. eta vs tors. theta energy: -7.835
Dist. restrs. and SS energy: 4.076 (S_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: 247
Temperature: 0.900000
Total energy: -230.574740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.574740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.695387 (E_RNA)
where:
Base-Base interactions energy: -156.667
where: short stacking energy: -70.134
Base-Backbone interact. energy: -0.288
local terms energy: -73.740555
where:
bonds (distance) C4'-P energy: -13.194
bonds (distance) P-C4' energy: -17.248
flat angles C4'-P-C4' energy: -14.357
flat angles P-C4'-P energy: -12.831
tors. eta vs tors. theta energy: -16.111
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: 247
Temperature: 0.964286
Total energy: -223.940704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.940704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.164871 (E_RNA)
where:
Base-Base interactions energy: -149.225
where: short stacking energy: -64.615
Base-Backbone interact. energy: -0.364
local terms energy: -74.576358
where:
bonds (distance) C4'-P energy: -14.827
bonds (distance) P-C4' energy: -16.822
flat angles C4'-P-C4' energy: -16.289
flat angles P-C4'-P energy: -8.088
tors. eta vs tors. theta energy: -18.550
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: 6
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -211.533597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.533597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.541412 (E_RNA)
where:
Base-Base interactions energy: -136.448
where: short stacking energy: -52.966
Base-Backbone interact. energy: -0.559
local terms energy: -75.534100
where:
bonds (distance) C4'-P energy: -18.110
bonds (distance) P-C4' energy: -11.963
flat angles C4'-P-C4' energy: -15.697
flat angles P-C4'-P energy: -14.843
tors. eta vs tors. theta energy: -14.920
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -164.981581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.981581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.462220 (E_RNA)
where:
Base-Base interactions energy: -105.411
where: short stacking energy: -39.038
Base-Backbone interact. energy: -0.687
local terms energy: -63.363492
where:
bonds (distance) C4'-P energy: -14.169
bonds (distance) P-C4' energy: -19.306
flat angles C4'-P-C4' energy: -13.339
flat angles P-C4'-P energy: -9.331
tors. eta vs tors. theta energy: -7.219
Dist. restrs. and SS energy: 4.481 (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: 3
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -204.128029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.128029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.473237 (E_RNA)
where:
Base-Base interactions energy: -141.046
where: short stacking energy: -58.552
Base-Backbone interact. energy: -0.252
local terms energy: -63.174787
where:
bonds (distance) C4'-P energy: -8.476
bonds (distance) P-C4' energy: -16.189
flat angles C4'-P-C4' energy: -13.566
flat angles P-C4'-P energy: -9.707
tors. eta vs tors. theta energy: -15.237
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -179.102613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.102613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.098706 (E_RNA)
where:
Base-Base interactions energy: -124.903
where: short stacking energy: -45.153
Base-Backbone interact. energy: -0.054
local terms energy: -57.141713
where:
bonds (distance) C4'-P energy: -6.116
bonds (distance) P-C4' energy: -17.643
flat angles C4'-P-C4' energy: -13.544
flat angles P-C4'-P energy: -9.379
tors. eta vs tors. theta energy: -10.459
Dist. restrs. and SS energy: 2.996 (S_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: 247
Temperature: 1.285714
Total energy: -134.618791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.618791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.628948 (E_RNA)
where:
Base-Base interactions energy: -79.068
where: short stacking energy: -29.880
Base-Backbone interact. energy: -0.438
local terms energy: -60.122799
where:
bonds (distance) C4'-P energy: -14.055
bonds (distance) P-C4' energy: -16.850
flat angles C4'-P-C4' energy: -14.292
flat angles P-C4'-P energy: -7.492
tors. eta vs tors. theta energy: -7.434
Dist. restrs. and SS energy: 5.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -139.753279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.753279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.114508 (E_RNA)
where:
Base-Base interactions energy: -99.551
where: short stacking energy: -29.929
Base-Backbone interact. energy: -0.191
local terms energy: -44.373323
where:
bonds (distance) C4'-P energy: -17.899
bonds (distance) P-C4' energy: -13.325
flat angles C4'-P-C4' energy: -5.387
flat angles P-C4'-P energy: -4.965
tors. eta vs tors. theta energy: -2.796
Dist. restrs. and SS energy: 4.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -227.969929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.969929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.222110 (E_RNA)
where:
Base-Base interactions energy: -143.182
where: short stacking energy: -65.159
Base-Backbone interact. energy: -0.408
local terms energy: -84.694135
where:
bonds (distance) C4'-P energy: -16.551
bonds (distance) P-C4' energy: -15.737
flat angles C4'-P-C4' energy: -16.509
flat angles P-C4'-P energy: -15.333
tors. eta vs tors. theta energy: -20.565
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -217.453627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.453627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.563197 (E_RNA)
where:
Base-Base interactions energy: -146.233
where: short stacking energy: -66.401
Base-Backbone interact. energy: -0.257
local terms energy: -73.024190
where:
bonds (distance) C4'-P energy: -14.985
bonds (distance) P-C4' energy: -17.588
flat angles C4'-P-C4' energy: -17.312
flat angles P-C4'-P energy: -7.235
tors. eta vs tors. theta energy: -15.905
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -206.818476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.818476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.702700 (E_RNA)
where:
Base-Base interactions energy: -140.225
where: short stacking energy: -55.401
Base-Backbone interact. energy: -0.283
local terms energy: -67.194275
where:
bonds (distance) C4'-P energy: -13.866
bonds (distance) P-C4' energy: -13.326
flat angles C4'-P-C4' energy: -18.025
flat angles P-C4'-P energy: -11.604
tors. eta vs tors. theta energy: -10.374
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -181.549996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.549996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.547887 (E_RNA)
where:
Base-Base interactions energy: -109.146
where: short stacking energy: -40.504
Base-Backbone interact. energy: -0.922
local terms energy: -74.479731
where:
bonds (distance) C4'-P energy: -11.212
bonds (distance) P-C4' energy: -21.003
flat angles C4'-P-C4' energy: -20.437
flat angles P-C4'-P energy: -10.783
tors. eta vs tors. theta energy: -11.044
Dist. restrs. and SS energy: 2.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -186.750610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.750610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.904423 (E_RNA)
where:
Base-Base interactions energy: -127.380
where: short stacking energy: -43.202
Base-Backbone interact. energy: -0.727
local terms energy: -59.659197
where:
bonds (distance) C4'-P energy: -18.313
bonds (distance) P-C4' energy: -15.144
flat angles C4'-P-C4' energy: -10.250
flat angles P-C4'-P energy: -10.903
tors. eta vs tors. theta energy: -5.049
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -190.670629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.670629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.974321 (E_RNA)
where:
Base-Base interactions energy: -127.222
where: short stacking energy: -50.221
Base-Backbone interact. energy: -0.097
local terms energy: -65.655659
where:
bonds (distance) C4'-P energy: -7.699
bonds (distance) P-C4' energy: -17.923
flat angles C4'-P-C4' energy: -14.992
flat angles P-C4'-P energy: -11.067
tors. eta vs tors. theta energy: -13.974
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -156.123395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.123395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.085757 (E_RNA)
where:
Base-Base interactions energy: -94.768
where: short stacking energy: -25.168
Base-Backbone interact. energy: -0.439
local terms energy: -61.879363
where:
bonds (distance) C4'-P energy: -18.011
bonds (distance) P-C4' energy: -16.598
flat angles C4'-P-C4' energy: -14.612
flat angles P-C4'-P energy: -11.512
tors. eta vs tors. theta energy: -1.147
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -135.053717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.053717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.720254 (E_RNA)
where:
Base-Base interactions energy: -84.667
where: short stacking energy: -30.239
Base-Backbone interact. energy: -0.518
local terms energy: -53.534841
where:
bonds (distance) C4'-P energy: -15.697
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -10.484
flat angles P-C4'-P energy: -10.382
tors. eta vs tors. theta energy: -7.652
Dist. restrs. and SS energy: 3.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -231.311673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.311673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.455135 (E_RNA)
where:
Base-Base interactions energy: -149.286
where: short stacking energy: -64.994
Base-Backbone interact. energy: 0.528
local terms energy: -82.696841
where:
bonds (distance) C4'-P energy: -16.839
bonds (distance) P-C4' energy: -15.913
flat angles C4'-P-C4' energy: -17.994
flat angles P-C4'-P energy: -12.680
tors. eta vs tors. theta energy: -19.271
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: 2
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -221.184657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.184657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.382962 (E_RNA)
where:
Base-Base interactions energy: -145.288
where: short stacking energy: -61.056
Base-Backbone interact. energy: -0.256
local terms energy: -75.839738
where:
bonds (distance) C4'-P energy: -15.089
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -16.485
flat angles P-C4'-P energy: -9.194
tors. eta vs tors. theta energy: -17.324
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: 6
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -215.512615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.512615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.707848 (E_RNA)
where:
Base-Base interactions energy: -140.607
where: short stacking energy: -61.988
Base-Backbone interact. energy: -0.317
local terms energy: -74.784450
where:
bonds (distance) C4'-P energy: -12.442
bonds (distance) P-C4' energy: -16.904
flat angles C4'-P-C4' energy: -15.701
flat angles P-C4'-P energy: -12.468
tors. eta vs tors. theta energy: -17.269
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -190.362854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.362854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.860323 (E_RNA)
where:
Base-Base interactions energy: -121.571
where: short stacking energy: -46.505
Base-Backbone interact. energy: -0.828
local terms energy: -68.918999
where:
bonds (distance) C4'-P energy: -12.969
bonds (distance) P-C4' energy: -16.494
flat angles C4'-P-C4' energy: -17.555
flat angles P-C4'-P energy: -12.440
tors. eta vs tors. theta energy: -9.461
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -157.587937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.587937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.644904 (E_RNA)
where:
Base-Base interactions energy: -97.288
where: short stacking energy: -31.948
Base-Backbone interact. energy: -0.365
local terms energy: -61.991462
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -17.647
flat angles C4'-P-C4' energy: -14.204
flat angles P-C4'-P energy: -11.445
tors. eta vs tors. theta energy: -4.672
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: 6, replica: 3
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -195.316165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.316165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.430272 (E_RNA)
where:
Base-Base interactions energy: -127.378
where: short stacking energy: -44.396
Base-Backbone interact. energy: -0.152
local terms energy: -68.378086
where:
bonds (distance) C4'-P energy: -16.645
bonds (distance) P-C4' energy: -19.575
flat angles C4'-P-C4' energy: -16.349
flat angles P-C4'-P energy: -2.999
tors. eta vs tors. theta energy: -12.810
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -154.884669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.884669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.455904 (E_RNA)
where:
Base-Base interactions energy: -103.632
where: short stacking energy: -31.480
Base-Backbone interact. energy: -0.851
local terms energy: -54.464554
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -12.286
flat angles C4'-P-C4' energy: -9.311
flat angles P-C4'-P energy: -8.637
tors. eta vs tors. theta energy: -7.789
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -123.058019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.058019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.484242 (E_RNA)
where:
Base-Base interactions energy: -72.893
where: short stacking energy: -23.411
Base-Backbone interact. energy: -0.909
local terms energy: -51.682232
where:
bonds (distance) C4'-P energy: -13.175
bonds (distance) P-C4' energy: -15.522
flat angles C4'-P-C4' energy: -9.654
flat angles P-C4'-P energy: -9.574
tors. eta vs tors. theta energy: -3.758
Dist. restrs. and SS energy: 2.426 (S_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: 250
Temperature: 0.900000
Total energy: -209.901439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.901439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.982876 (E_RNA)
where:
Base-Base interactions energy: -141.818
where: short stacking energy: -56.252
Base-Backbone interact. energy: -0.530
local terms energy: -67.634810
where:
bonds (distance) C4'-P energy: -15.837
bonds (distance) P-C4' energy: -18.233
flat angles C4'-P-C4' energy: -11.515
flat angles P-C4'-P energy: -7.022
tors. eta vs tors. theta energy: -15.028
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -225.253369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.253369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.875312 (E_RNA)
where:
Base-Base interactions energy: -144.379
where: short stacking energy: -65.935
Base-Backbone interact. energy: -0.863
local terms energy: -80.833582
where:
bonds (distance) C4'-P energy: -15.123
bonds (distance) P-C4' energy: -19.260
flat angles C4'-P-C4' energy: -17.423
flat angles P-C4'-P energy: -11.136
tors. eta vs tors. theta energy: -17.891
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -211.447144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.447144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.519310 (E_RNA)
where:
Base-Base interactions energy: -140.719
where: short stacking energy: -56.935
Base-Backbone interact. energy: -0.260
local terms energy: -70.539867
where:
bonds (distance) C4'-P energy: -14.178
bonds (distance) P-C4' energy: -17.757
flat angles C4'-P-C4' energy: -14.038
flat angles P-C4'-P energy: -9.151
tors. eta vs tors. theta energy: -15.417
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: 5
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -200.557297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.557297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.442576 (E_RNA)
where:
Base-Base interactions energy: -129.084
where: short stacking energy: -55.670
Base-Backbone interact. energy: -0.972
local terms energy: -71.638906
where:
bonds (distance) C4'-P energy: -19.244
bonds (distance) P-C4' energy: -16.234
flat angles C4'-P-C4' energy: -14.543
flat angles P-C4'-P energy: -11.257
tors. eta vs tors. theta energy: -10.361
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -218.930891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.930891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.099513 (E_RNA)
where:
Base-Base interactions energy: -136.420
where: short stacking energy: -57.583
Base-Backbone interact. energy: -0.187
local terms energy: -82.492721
where:
bonds (distance) C4'-P energy: -18.871
bonds (distance) P-C4' energy: -19.563
flat angles C4'-P-C4' energy: -17.273
flat angles P-C4'-P energy: -13.034
tors. eta vs tors. theta energy: -13.751
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -155.724914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.724914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.617740 (E_RNA)
where:
Base-Base interactions energy: -97.442
where: short stacking energy: -29.644
Base-Backbone interact. energy: -0.032
local terms energy: -63.144378
where:
bonds (distance) C4'-P energy: -10.932
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -17.128
flat angles P-C4'-P energy: -10.322
tors. eta vs tors. theta energy: -5.908
Dist. restrs. and SS energy: 4.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -124.264433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.264433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.531170 (E_RNA)
where:
Base-Base interactions energy: -73.514
where: short stacking energy: -23.425
Base-Backbone interact. energy: -1.480
local terms energy: -52.537365
where:
bonds (distance) C4'-P energy: -10.100
bonds (distance) P-C4' energy: -16.766
flat angles C4'-P-C4' energy: -9.521
flat angles P-C4'-P energy: -11.773
tors. eta vs tors. theta energy: -4.377
Dist. restrs. and SS energy: 3.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -155.809434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.809434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.957108 (E_RNA)
where:
Base-Base interactions energy: -98.361
where: short stacking energy: -40.077
Base-Backbone interact. energy: -0.152
local terms energy: -58.443599
where:
bonds (distance) C4'-P energy: -9.101
bonds (distance) P-C4' energy: -14.852
flat angles C4'-P-C4' energy: -14.935
flat angles P-C4'-P energy: -11.165
tors. eta vs tors. theta energy: -8.391
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: 1, replica: 2
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -224.053563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.053563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.207747 (E_RNA)
where:
Base-Base interactions energy: -144.090
where: short stacking energy: -63.119
Base-Backbone interact. energy: -0.906
local terms energy: -79.211171
where:
bonds (distance) C4'-P energy: -16.886
bonds (distance) P-C4' energy: -19.499
flat angles C4'-P-C4' energy: -17.770
flat angles P-C4'-P energy: -9.829
tors. eta vs tors. theta energy: -15.227
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -226.856216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.856216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.188106 (E_RNA)
where:
Base-Base interactions energy: -144.230
where: short stacking energy: -63.235
Base-Backbone interact. energy: -1.544
local terms energy: -81.413728
where:
bonds (distance) C4'-P energy: -16.651
bonds (distance) P-C4' energy: -20.126
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -8.118
tors. eta vs tors. theta energy: -18.030
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: 3, replica: 6
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -219.159071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.159071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.464049 (E_RNA)
where:
Base-Base interactions energy: -149.770
where: short stacking energy: -59.873
Base-Backbone interact. energy: -0.146
local terms energy: -69.547706
where:
bonds (distance) C4'-P energy: -11.785
bonds (distance) P-C4' energy: -19.285
flat angles C4'-P-C4' energy: -13.286
flat angles P-C4'-P energy: -8.605
tors. eta vs tors. theta energy: -16.587
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -205.215685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.215685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.534617 (E_RNA)
where:
Base-Base interactions energy: -138.420
where: short stacking energy: -55.362
Base-Backbone interact. energy: -0.606
local terms energy: -66.508511
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -17.984
flat angles C4'-P-C4' energy: -10.720
flat angles P-C4'-P energy: -10.110
tors. eta vs tors. theta energy: -11.887
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: 5
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -194.466878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.466878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.906042 (E_RNA)
where:
Base-Base interactions energy: -136.221
where: short stacking energy: -50.826
Base-Backbone interact. energy: -0.890
local terms energy: -57.794763
where:
bonds (distance) C4'-P energy: -13.090
bonds (distance) P-C4' energy: -13.738
flat angles C4'-P-C4' energy: -14.781
flat angles P-C4'-P energy: -5.380
tors. eta vs tors. theta energy: -10.805
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: 7
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -130.586121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.586121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.153385 (E_RNA)
where:
Base-Base interactions energy: -75.048
where: short stacking energy: -26.568
Base-Backbone interact. energy: -0.512
local terms energy: -61.592986
where:
bonds (distance) C4'-P energy: -16.865
bonds (distance) P-C4' energy: -12.760
flat angles C4'-P-C4' energy: -12.539
flat angles P-C4'-P energy: -14.107
tors. eta vs tors. theta energy: -5.323
Dist. restrs. and SS energy: 6.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -134.960633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.960633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.184075 (E_RNA)
where:
Base-Base interactions energy: -80.861
where: short stacking energy: -31.933
Base-Backbone interact. energy: -0.620
local terms energy: -57.703484
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -14.253
flat angles C4'-P-C4' energy: -18.069
flat angles P-C4'-P energy: -8.568
tors. eta vs tors. theta energy: -2.434
Dist. restrs. and SS energy: 4.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -166.005930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.005930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.426775 (E_RNA)
where:
Base-Base interactions energy: -120.781
where: short stacking energy: -32.944
Base-Backbone interact. energy: -0.485
local terms energy: -47.161071
where:
bonds (distance) C4'-P energy: -13.213
bonds (distance) P-C4' energy: -15.231
flat angles C4'-P-C4' energy: -10.732
flat angles P-C4'-P energy: 0.448
tors. eta vs tors. theta energy: -8.433
Dist. restrs. and SS energy: 2.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -218.916085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.916085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.741672 (E_RNA)
where:
Base-Base interactions energy: -147.443
where: short stacking energy: -64.306
Base-Backbone interact. energy: 0.150
local terms energy: -72.448504
where:
bonds (distance) C4'-P energy: -14.360
bonds (distance) P-C4' energy: -16.327
flat angles C4'-P-C4' energy: -19.245
flat angles P-C4'-P energy: -7.891
tors. eta vs tors. theta energy: -14.626
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -222.692322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.692322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.197863 (E_RNA)
where:
Base-Base interactions energy: -152.487
where: short stacking energy: -64.833
Base-Backbone interact. energy: -1.357
local terms energy: -69.354208
where:
bonds (distance) C4'-P energy: -12.119
bonds (distance) P-C4' energy: -15.311
flat angles C4'-P-C4' energy: -16.391
flat angles P-C4'-P energy: -7.405
tors. eta vs tors. theta energy: -18.128
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: 3
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -209.816176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.816176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.216454 (E_RNA)
where:
Base-Base interactions energy: -145.196
where: short stacking energy: -57.697
Base-Backbone interact. energy: -0.376
local terms energy: -64.645365
where:
bonds (distance) C4'-P energy: -15.996
bonds (distance) P-C4' energy: -16.025
flat angles C4'-P-C4' energy: -9.728
flat angles P-C4'-P energy: -10.325
tors. eta vs tors. theta energy: -12.571
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -217.878679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.878679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.053717 (E_RNA)
where:
Base-Base interactions energy: -142.818
where: short stacking energy: -63.137
Base-Backbone interact. energy: -0.162
local terms energy: -75.073827
where:
bonds (distance) C4'-P energy: -11.493
bonds (distance) P-C4' energy: -18.352
flat angles C4'-P-C4' energy: -19.323
flat angles P-C4'-P energy: -5.014
tors. eta vs tors. theta energy: -20.892
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -179.288688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.288688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.851300 (E_RNA)
where:
Base-Base interactions energy: -129.396
where: short stacking energy: -45.853
Base-Backbone interact. energy: 1.113
local terms energy: -51.940452
where:
bonds (distance) C4'-P energy: -11.908
bonds (distance) P-C4' energy: -12.195
flat angles C4'-P-C4' energy: -12.613
flat angles P-C4'-P energy: -6.650
tors. eta vs tors. theta energy: -8.574
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -129.850203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.850203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.969838 (E_RNA)
where:
Base-Base interactions energy: -88.067
where: short stacking energy: -26.631
Base-Backbone interact. energy: 3.569
local terms energy: -48.471571
where:
bonds (distance) C4'-P energy: -8.349
bonds (distance) P-C4' energy: -17.110
flat angles C4'-P-C4' energy: -12.843
flat angles P-C4'-P energy: -8.916
tors. eta vs tors. theta energy: -1.255
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: 7, replica: 4
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -182.836112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.836112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.986656 (E_RNA)
where:
Base-Base interactions energy: -123.508
where: short stacking energy: -36.267
Base-Backbone interact. energy: 0.315
local terms energy: -60.103625
where:
bonds (distance) C4'-P energy: -15.942
bonds (distance) P-C4' energy: -13.378
flat angles C4'-P-C4' energy: -13.121
flat angles P-C4'-P energy: -8.658
tors. eta vs tors. theta energy: -9.006
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -125.786586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.786586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.271086 (E_RNA)
where:
Base-Base interactions energy: -85.662
where: short stacking energy: -32.625
Base-Backbone interact. energy: -0.247
local terms energy: -47.362128
where:
bonds (distance) C4'-P energy: -12.039
bonds (distance) P-C4' energy: -10.758
flat angles C4'-P-C4' energy: -12.326
flat angles P-C4'-P energy: -4.853
tors. eta vs tors. theta energy: -7.385
Dist. restrs. and SS energy: 7.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -220.203665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.203665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.593539 (E_RNA)
where:
Base-Base interactions energy: -141.596
where: short stacking energy: -62.600
Base-Backbone interact. energy: -1.063
local terms energy: -77.934274
where:
bonds (distance) C4'-P energy: -14.500
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -16.429
flat angles P-C4'-P energy: -12.921
tors. eta vs tors. theta energy: -15.371
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: 2
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -219.818503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.818503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.116129 (E_RNA)
where:
Base-Base interactions energy: -141.386
where: short stacking energy: -62.025
Base-Backbone interact. energy: -1.441
local terms energy: -77.289464
where:
bonds (distance) C4'-P energy: -15.667
bonds (distance) P-C4' energy: -15.196
flat angles C4'-P-C4' energy: -17.056
flat angles P-C4'-P energy: -11.964
tors. eta vs tors. theta energy: -17.407
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: 253
Temperature: 1.028571
Total energy: -215.247745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.247745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.247745 (E_RNA)
where:
Base-Base interactions energy: -138.108
where: short stacking energy: -57.468
Base-Backbone interact. energy: 0.399
local terms energy: -77.538721
where:
bonds (distance) C4'-P energy: -12.264
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -19.924
flat angles P-C4'-P energy: -14.662
tors. eta vs tors. theta energy: -12.591
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: 6
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -209.121085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.121085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.323663 (E_RNA)
where:
Base-Base interactions energy: -137.976
where: short stacking energy: -54.519
Base-Backbone interact. energy: -0.265
local terms energy: -71.234499
where:
bonds (distance) C4'-P energy: -12.584
bonds (distance) P-C4' energy: -14.016
flat angles C4'-P-C4' energy: -14.697
flat angles P-C4'-P energy: -13.425
tors. eta vs tors. theta energy: -16.513
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -179.970561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.970561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.761787 (E_RNA)
where:
Base-Base interactions energy: -133.287
where: short stacking energy: -46.578
Base-Backbone interact. energy: -0.076
local terms energy: -47.398073
where:
bonds (distance) C4'-P energy: -9.466
bonds (distance) P-C4' energy: -10.905
flat angles C4'-P-C4' energy: -10.759
flat angles P-C4'-P energy: -7.474
tors. eta vs tors. theta energy: -8.793
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -176.423480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.423480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.315564 (E_RNA)
where:
Base-Base interactions energy: -120.249
where: short stacking energy: -35.243
Base-Backbone interact. energy: -0.700
local terms energy: -57.839674
where:
bonds (distance) C4'-P energy: -10.990
bonds (distance) P-C4' energy: -15.990
flat angles C4'-P-C4' energy: -10.324
flat angles P-C4'-P energy: -9.366
tors. eta vs tors. theta energy: -11.170
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -129.243764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.243764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.532122 (E_RNA)
where:
Base-Base interactions energy: -79.493
where: short stacking energy: -23.446
Base-Backbone interact. energy: -0.838
local terms energy: -52.201065
where:
bonds (distance) C4'-P energy: -10.276
bonds (distance) P-C4' energy: -14.779
flat angles C4'-P-C4' energy: -15.628
flat angles P-C4'-P energy: -9.545
tors. eta vs tors. theta energy: -1.973
Dist. restrs. and SS energy: 3.288 (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: 1
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -108.463589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.463589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.657900 (E_RNA)
where:
Base-Base interactions energy: -63.896
where: short stacking energy: -24.385
Base-Backbone interact. energy: 0.279
local terms energy: -54.041386
where:
bonds (distance) C4'-P energy: -16.061
bonds (distance) P-C4' energy: -9.881
flat angles C4'-P-C4' energy: -14.902
flat angles P-C4'-P energy: -10.630
tors. eta vs tors. theta energy: -2.569
Dist. restrs. and SS energy: 9.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -226.336209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.336209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.864632 (E_RNA)
where:
Base-Base interactions energy: -141.499
where: short stacking energy: -58.306
Base-Backbone interact. energy: -0.630
local terms energy: -84.735839
where:
bonds (distance) C4'-P energy: -16.583
bonds (distance) P-C4' energy: -19.508
flat angles C4'-P-C4' energy: -17.531
flat angles P-C4'-P energy: -15.542
tors. eta vs tors. theta energy: -15.573
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: 2, replica: 8
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -206.461105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.461105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.188087 (E_RNA)
where:
Base-Base interactions energy: -133.164
where: short stacking energy: -59.117
Base-Backbone interact. energy: -1.053
local terms energy: -73.971319
where:
bonds (distance) C4'-P energy: -15.874
bonds (distance) P-C4' energy: -18.502
flat angles C4'-P-C4' energy: -16.813
flat angles P-C4'-P energy: -12.565
tors. eta vs tors. theta energy: -10.217
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -206.009877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.009877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.028349 (E_RNA)
where:
Base-Base interactions energy: -134.333
where: short stacking energy: -50.422
Base-Backbone interact. energy: -0.510
local terms energy: -71.185342
where:
bonds (distance) C4'-P energy: -17.278
bonds (distance) P-C4' energy: -15.112
flat angles C4'-P-C4' energy: -17.815
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -8.224
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: 4, replica: 6
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -217.780851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.780851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.904188 (E_RNA)
where:
Base-Base interactions energy: -145.524
where: short stacking energy: -64.753
Base-Backbone interact. energy: -0.298
local terms energy: -72.082161
where:
bonds (distance) C4'-P energy: -14.975
bonds (distance) P-C4' energy: -14.417
flat angles C4'-P-C4' energy: -14.779
flat angles P-C4'-P energy: -14.952
tors. eta vs tors. theta energy: -12.959
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -192.351165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.351165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.297073 (E_RNA)
where:
Base-Base interactions energy: -128.147
where: short stacking energy: -51.334
Base-Backbone interact. energy: -0.496
local terms energy: -67.998393
where:
bonds (distance) C4'-P energy: -15.784
bonds (distance) P-C4' energy: -12.963
flat angles C4'-P-C4' energy: -18.082
flat angles P-C4'-P energy: -10.106
tors. eta vs tors. theta energy: -11.063
Dist. restrs. and SS energy: 2.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -185.751541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.751541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.948728 (E_RNA)
where:
Base-Base interactions energy: -126.428
where: short stacking energy: -46.922
Base-Backbone interact. energy: 0.283
local terms energy: -60.138494
where:
bonds (distance) C4'-P energy: -15.342
bonds (distance) P-C4' energy: -8.725
flat angles C4'-P-C4' energy: -9.141
flat angles P-C4'-P energy: -15.586
tors. eta vs tors. theta energy: -11.344
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -128.808499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.808499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.200062 (E_RNA)
where:
Base-Base interactions energy: -88.547
where: short stacking energy: -33.396
Base-Backbone interact. energy: -0.751
local terms energy: -48.409536
where:
bonds (distance) C4'-P energy: -15.116
bonds (distance) P-C4' energy: -15.598
flat angles C4'-P-C4' energy: -9.396
flat angles P-C4'-P energy: -3.586
tors. eta vs tors. theta energy: -4.712
Dist. restrs. and SS energy: 3.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.507 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -100.456888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.456888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.208173 (E_RNA)
where:
Base-Base interactions energy: -75.181
where: short stacking energy: -16.134
Base-Backbone interact. energy: -0.665
local terms energy: -33.362557
where:
bonds (distance) C4'-P energy: -6.312
bonds (distance) P-C4' energy: -14.747
flat angles C4'-P-C4' energy: -2.008
flat angles P-C4'-P energy: -5.066
tors. eta vs tors. theta energy: -5.230
Dist. restrs. and SS energy: 8.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -226.233505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.233505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.347152 (E_RNA)
where:
Base-Base interactions energy: -141.678
where: short stacking energy: -64.171
Base-Backbone interact. energy: -0.644
local terms energy: -84.025397
where:
bonds (distance) C4'-P energy: -16.342
bonds (distance) P-C4' energy: -17.586
flat angles C4'-P-C4' energy: -17.846
flat angles P-C4'-P energy: -16.362
tors. eta vs tors. theta energy: -15.889
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -207.867760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.867760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.216459 (E_RNA)
where:
Base-Base interactions energy: -136.395
where: short stacking energy: -55.749
Base-Backbone interact. energy: -0.669
local terms energy: -71.152223
where:
bonds (distance) C4'-P energy: -11.698
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -14.933
flat angles P-C4'-P energy: -12.897
tors. eta vs tors. theta energy: -11.864
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: 3, replica: 8
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -209.200248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.200248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.491095 (E_RNA)
where:
Base-Base interactions energy: -137.357
where: short stacking energy: -54.540
Base-Backbone interact. energy: 1.033
local terms energy: -73.166619
where:
bonds (distance) C4'-P energy: -16.273
bonds (distance) P-C4' energy: -17.879
flat angles C4'-P-C4' energy: -14.630
flat angles P-C4'-P energy: -12.608
tors. eta vs tors. theta energy: -11.777
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: 6
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -218.127601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.127601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.322148 (E_RNA)
where:
Base-Base interactions energy: -143.659
where: short stacking energy: -60.929
Base-Backbone interact. energy: -0.266
local terms energy: -74.397110
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -14.234
flat angles C4'-P-C4' energy: -18.168
flat angles P-C4'-P energy: -13.926
tors. eta vs tors. theta energy: -12.357
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: 4
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -192.265362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.265362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.535615 (E_RNA)
where:
Base-Base interactions energy: -125.733
where: short stacking energy: -46.266
Base-Backbone interact. energy: -0.559
local terms energy: -67.243399
where:
bonds (distance) C4'-P energy: -14.711
bonds (distance) P-C4' energy: -20.501
flat angles C4'-P-C4' energy: -14.712
flat angles P-C4'-P energy: -8.819
tors. eta vs tors. theta energy: -8.501
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: 6, replica: 5
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -187.408403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.408403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.374579 (E_RNA)
where:
Base-Base interactions energy: -124.538
where: short stacking energy: -44.652
Base-Backbone interact. energy: -0.555
local terms energy: -63.281868
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -16.219
flat angles C4'-P-C4' energy: -13.949
flat angles P-C4'-P energy: -10.130
tors. eta vs tors. theta energy: -10.173
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -122.769582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.769582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.008808 (E_RNA)
where:
Base-Base interactions energy: -91.618
where: short stacking energy: -30.676
Base-Backbone interact. energy: 5.989
local terms energy: -42.474393
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -11.630
flat angles C4'-P-C4' energy: -6.558
flat angles P-C4'-P energy: -2.829
tors. eta vs tors. theta energy: -4.447
Dist. restrs. and SS energy: 4.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -87.299162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.299162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.959382 (E_RNA)
where:
Base-Base interactions energy: -56.225
where: short stacking energy: -26.897
Base-Backbone interact. energy: -0.461
local terms energy: -43.272569
where:
bonds (distance) C4'-P energy: -14.210
bonds (distance) P-C4' energy: -16.267
flat angles C4'-P-C4' energy: -7.673
flat angles P-C4'-P energy: -5.124
tors. eta vs tors. theta energy: 0.002
Dist. restrs. and SS energy: 12.660 (S_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: 256
Temperature: 0.900000
Total energy: -222.152980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.152980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.361513 (E_RNA)
where:
Base-Base interactions energy: -146.505
where: short stacking energy: -60.788
Base-Backbone interact. energy: -1.240
local terms energy: -74.617506
where:
bonds (distance) C4'-P energy: -10.418
bonds (distance) P-C4' energy: -17.033
flat angles C4'-P-C4' energy: -18.026
flat angles P-C4'-P energy: -15.043
tors. eta vs tors. theta energy: -14.097
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -211.851088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.851088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.203682 (E_RNA)
where:
Base-Base interactions energy: -140.780
where: short stacking energy: -58.480
Base-Backbone interact. energy: -0.330
local terms energy: -71.094121
where:
bonds (distance) C4'-P energy: -16.592
bonds (distance) P-C4' energy: -15.436
flat angles C4'-P-C4' energy: -19.530
flat angles P-C4'-P energy: -10.129
tors. eta vs tors. theta energy: -9.408
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -218.123723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.123723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.195552 (E_RNA)
where:
Base-Base interactions energy: -145.792
where: short stacking energy: -63.354
Base-Backbone interact. energy: -0.296
local terms energy: -72.107378
where:
bonds (distance) C4'-P energy: -16.401
bonds (distance) P-C4' energy: -19.250
flat angles C4'-P-C4' energy: -15.322
flat angles P-C4'-P energy: -8.751
tors. eta vs tors. theta energy: -12.384
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: 8
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -216.980285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.980285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.095709 (E_RNA)
where:
Base-Base interactions energy: -141.020
where: short stacking energy: -60.201
Base-Backbone interact. energy: -0.638
local terms energy: -75.437753
where:
bonds (distance) C4'-P energy: -12.934
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -18.637
flat angles P-C4'-P energy: -10.855
tors. eta vs tors. theta energy: -13.742
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -162.802406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.802406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.165439 (E_RNA)
where:
Base-Base interactions energy: -104.818
where: short stacking energy: -38.096
Base-Backbone interact. energy: -0.763
local terms energy: -58.584282
where:
bonds (distance) C4'-P energy: -12.579
bonds (distance) P-C4' energy: -9.501
flat angles C4'-P-C4' energy: -16.283
flat angles P-C4'-P energy: -10.858
tors. eta vs tors. theta energy: -9.364
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -171.417567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.417567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.243618 (E_RNA)
where:
Base-Base interactions energy: -110.856
where: short stacking energy: -40.095
Base-Backbone interact. energy: -0.558
local terms energy: -62.884420
where:
bonds (distance) C4'-P energy: -16.639
bonds (distance) P-C4' energy: -18.281
flat angles C4'-P-C4' energy: -13.487
flat angles P-C4'-P energy: -7.823
tors. eta vs tors. theta energy: -6.655
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -82.688902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.688902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.750996 (E_RNA)
where:
Base-Base interactions energy: -58.255
where: short stacking energy: -18.298
Base-Backbone interact. energy: 2.858
local terms energy: -45.354075
where:
bonds (distance) C4'-P energy: -13.635
bonds (distance) P-C4' energy: -13.313
flat angles C4'-P-C4' energy: -13.180
flat angles P-C4'-P energy: -6.092
tors. eta vs tors. theta energy: 0.866
Dist. restrs. and SS energy: 18.062 (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: 7
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -100.545931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.545931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.178261 (E_RNA)
where:
Base-Base interactions energy: -77.070
where: short stacking energy: -26.484
Base-Backbone interact. energy: 1.235
local terms energy: -36.389578
where:
bonds (distance) C4'-P energy: -11.967
bonds (distance) P-C4' energy: -8.402
flat angles C4'-P-C4' energy: -11.887
flat angles P-C4'-P energy: -4.601
tors. eta vs tors. theta energy: 0.467
Dist. restrs. and SS energy: 10.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -241.011540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.011540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.030259 (E_RNA)
where:
Base-Base interactions energy: -158.554
where: short stacking energy: -72.675
Base-Backbone interact. energy: -1.183
local terms energy: -81.293006
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -17.916
flat angles C4'-P-C4' energy: -17.883
flat angles P-C4'-P energy: -9.677
tors. eta vs tors. theta energy: -18.684
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -227.644891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.644891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.896536 (E_RNA)
where:
Base-Base interactions energy: -151.365
where: short stacking energy: -61.108
Base-Backbone interact. energy: -0.306
local terms energy: -76.225715
where:
bonds (distance) C4'-P energy: -16.430
bonds (distance) P-C4' energy: -14.592
flat angles C4'-P-C4' energy: -19.953
flat angles P-C4'-P energy: -12.068
tors. eta vs tors. theta energy: -13.183
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: 3
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -208.213743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.213743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.384283 (E_RNA)
where:
Base-Base interactions energy: -133.941
where: short stacking energy: -56.609
Base-Backbone interact. energy: -0.965
local terms energy: -73.478359
where:
bonds (distance) C4'-P energy: -15.486
bonds (distance) P-C4' energy: -15.412
flat angles C4'-P-C4' energy: -17.319
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -11.799
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -206.197307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.197307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.710350 (E_RNA)
where:
Base-Base interactions energy: -136.859
where: short stacking energy: -58.693
Base-Backbone interact. energy: -2.036
local terms energy: -67.815484
where:
bonds (distance) C4'-P energy: -14.492
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -9.628
flat angles P-C4'-P energy: -9.000
tors. eta vs tors. theta energy: -16.067
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: 5
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -182.989911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.989911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.716832 (E_RNA)
where:
Base-Base interactions energy: -120.528
where: short stacking energy: -43.169
Base-Backbone interact. energy: -0.231
local terms energy: -62.957938
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -14.124
flat angles C4'-P-C4' energy: -11.364
flat angles P-C4'-P energy: -12.772
tors. eta vs tors. theta energy: -9.867
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: 4
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -175.730177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.730177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.116398 (E_RNA)
where:
Base-Base interactions energy: -115.933
where: short stacking energy: -39.557
Base-Backbone interact. energy: -0.404
local terms energy: -60.779130
where:
bonds (distance) C4'-P energy: -15.547
bonds (distance) P-C4' energy: -16.554
flat angles C4'-P-C4' energy: -10.923
flat angles P-C4'-P energy: -7.958
tors. eta vs tors. theta energy: -9.797
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -85.954361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.954361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.056073 (E_RNA)
where:
Base-Base interactions energy: -54.780
where: short stacking energy: -28.981
Base-Backbone interact. energy: -0.055
local terms energy: -52.221165
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -16.400
flat angles C4'-P-C4' energy: -10.173
flat angles P-C4'-P energy: -10.266
tors. eta vs tors. theta energy: 0.091
Dist. restrs. and SS energy: 21.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -92.435569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.435569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.803972 (E_RNA)
where:
Base-Base interactions energy: -57.372
where: short stacking energy: -17.209
Base-Backbone interact. energy: -2.040
local terms energy: -44.073696
where:
bonds (distance) C4'-P energy: -16.228
bonds (distance) P-C4' energy: -9.620
flat angles C4'-P-C4' energy: -12.862
flat angles P-C4'-P energy: -6.312
tors. eta vs tors. theta energy: 0.948
Dist. restrs. and SS energy: 10.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -225.801130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.801130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.985883 (E_RNA)
where:
Base-Base interactions energy: -153.941
where: short stacking energy: -63.230
Base-Backbone interact. energy: 0.461
local terms energy: -72.506191
where:
bonds (distance) C4'-P energy: -15.624
bonds (distance) P-C4' energy: -12.397
flat angles C4'-P-C4' energy: -16.969
flat angles P-C4'-P energy: -12.736
tors. eta vs tors. theta energy: -14.781
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: 2
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -219.397959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.397959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.704725 (E_RNA)
where:
Base-Base interactions energy: -146.237
where: short stacking energy: -64.434
Base-Backbone interact. energy: -1.174
local terms energy: -72.293507
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -15.397
flat angles C4'-P-C4' energy: -12.472
flat angles P-C4'-P energy: -9.027
tors. eta vs tors. theta energy: -17.704
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: 8
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -204.852078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.852078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.905997 (E_RNA)
where:
Base-Base interactions energy: -135.673
where: short stacking energy: -56.102
Base-Backbone interact. energy: -1.770
local terms energy: -68.462779
where:
bonds (distance) C4'-P energy: -12.451
bonds (distance) P-C4' energy: -18.147
flat angles C4'-P-C4' energy: -12.620
flat angles P-C4'-P energy: -12.112
tors. eta vs tors. theta energy: -13.133
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -203.947627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.947627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.139263 (E_RNA)
where:
Base-Base interactions energy: -128.429
where: short stacking energy: -47.540
Base-Backbone interact. energy: -0.183
local terms energy: -75.527524
where:
bonds (distance) C4'-P energy: -14.576
bonds (distance) P-C4' energy: -21.075
flat angles C4'-P-C4' energy: -11.827
flat angles P-C4'-P energy: -12.343
tors. eta vs tors. theta energy: -15.707
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -191.550497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.550497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.749786 (E_RNA)
where:
Base-Base interactions energy: -129.954
where: short stacking energy: -47.736
Base-Backbone interact. energy: -0.789
local terms energy: -61.006601
where:
bonds (distance) C4'-P energy: -12.977
bonds (distance) P-C4' energy: -18.220
flat angles C4'-P-C4' energy: -10.890
flat angles P-C4'-P energy: -7.118
tors. eta vs tors. theta energy: -11.802
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: 6, replica: 4
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -180.016182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.016182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.945393 (E_RNA)
where:
Base-Base interactions energy: -118.896
where: short stacking energy: -49.294
Base-Backbone interact. energy: -0.491
local terms energy: -61.558327
where:
bonds (distance) C4'-P energy: -13.966
bonds (distance) P-C4' energy: -15.977
flat angles C4'-P-C4' energy: -13.465
flat angles P-C4'-P energy: -9.421
tors. eta vs tors. theta energy: -8.730
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -113.501273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.501273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.212416 (E_RNA)
where:
Base-Base interactions energy: -73.268
where: short stacking energy: -27.823
Base-Backbone interact. energy: 0.129
local terms energy: -53.568926
where:
bonds (distance) C4'-P energy: -14.906
bonds (distance) P-C4' energy: -12.574
flat angles C4'-P-C4' energy: -11.206
flat angles P-C4'-P energy: -8.485
tors. eta vs tors. theta energy: -6.398
Dist. restrs. and SS energy: 9.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.496 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -99.829270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.829270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.473193 (E_RNA)
where:
Base-Base interactions energy: -56.100
where: short stacking energy: -24.886
Base-Backbone interact. energy: -0.571
local terms energy: -58.802065
where:
bonds (distance) C4'-P energy: -19.567
bonds (distance) P-C4' energy: -13.601
flat angles C4'-P-C4' energy: -7.017
flat angles P-C4'-P energy: -8.310
tors. eta vs tors. theta energy: -10.307
Dist. restrs. and SS energy: 15.644 (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: 6
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -224.367486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.367486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.499939 (E_RNA)
where:
Base-Base interactions energy: -152.126
where: short stacking energy: -64.632
Base-Backbone interact. energy: -0.265
local terms energy: -72.108654
where:
bonds (distance) C4'-P energy: -16.234
bonds (distance) P-C4' energy: -15.440
flat angles C4'-P-C4' energy: -12.261
flat angles P-C4'-P energy: -14.795
tors. eta vs tors. theta energy: -13.378
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: 2
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -227.690926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.690926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.138848 (E_RNA)
where:
Base-Base interactions energy: -152.189
where: short stacking energy: -69.465
Base-Backbone interact. energy: -1.182
local terms energy: -74.768234
where:
bonds (distance) C4'-P energy: -11.888
bonds (distance) P-C4' energy: -18.401
flat angles C4'-P-C4' energy: -14.431
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -17.577
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: 8
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -223.622449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.622449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.722805 (E_RNA)
where:
Base-Base interactions energy: -148.005
where: short stacking energy: -70.050
Base-Backbone interact. energy: 0.001
local terms energy: -76.893708
where:
bonds (distance) C4'-P energy: -13.018
bonds (distance) P-C4' energy: -14.989
flat angles C4'-P-C4' energy: -17.838
flat angles P-C4'-P energy: -14.661
tors. eta vs tors. theta energy: -16.388
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -196.261934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.261934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.586204 (E_RNA)
where:
Base-Base interactions energy: -134.447
where: short stacking energy: -58.794
Base-Backbone interact. energy: 0.522
local terms energy: -62.661562
where:
bonds (distance) C4'-P energy: -15.866
bonds (distance) P-C4' energy: -11.500
flat angles C4'-P-C4' energy: -10.830
flat angles P-C4'-P energy: -10.984
tors. eta vs tors. theta energy: -13.482
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -202.607249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.607249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.798262 (E_RNA)
where:
Base-Base interactions energy: -142.235
where: short stacking energy: -59.943
Base-Backbone interact. energy: -0.428
local terms energy: -60.246908
where:
bonds (distance) C4'-P energy: -13.038
bonds (distance) P-C4' energy: -12.334
flat angles C4'-P-C4' energy: -13.000
flat angles P-C4'-P energy: -10.739
tors. eta vs tors. theta energy: -11.135
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -131.883534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.883534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.851880 (E_RNA)
where:
Base-Base interactions energy: -90.093
where: short stacking energy: -31.631
Base-Backbone interact. energy: -1.479
local terms energy: -51.279121
where:
bonds (distance) C4'-P energy: -12.736
bonds (distance) P-C4' energy: -17.957
flat angles C4'-P-C4' energy: -13.502
flat angles P-C4'-P energy: -7.539
tors. eta vs tors. theta energy: 0.454
Dist. restrs. and SS energy: 10.968 (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: 4
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -167.864102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.864102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.091136 (E_RNA)
where:
Base-Base interactions energy: -125.182
where: short stacking energy: -39.748
Base-Backbone interact. energy: 3.129
local terms energy: -46.038808
where:
bonds (distance) C4'-P energy: -4.124
bonds (distance) P-C4' energy: -13.779
flat angles C4'-P-C4' energy: -10.422
flat angles P-C4'-P energy: -7.678
tors. eta vs tors. theta energy: -10.036
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: 8, replica: 1
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -93.779826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.779826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.584592 (E_RNA)
where:
Base-Base interactions energy: -58.606
where: short stacking energy: -23.838
Base-Backbone interact. energy: 0.572
local terms energy: -49.941698
where:
bonds (distance) C4'-P energy: -13.559
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -9.948
flat angles P-C4'-P energy: -5.624
tors. eta vs tors. theta energy: -1.524
Dist. restrs. and SS energy: 12.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -226.358902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.358902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.454205 (E_RNA)
where:
Base-Base interactions energy: -151.273
where: short stacking energy: -62.203
Base-Backbone interact. energy: -0.654
local terms energy: -74.527940
where:
bonds (distance) C4'-P energy: -20.425
bonds (distance) P-C4' energy: -17.031
flat angles C4'-P-C4' energy: -14.474
flat angles P-C4'-P energy: -8.040
tors. eta vs tors. theta energy: -14.559
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -230.251373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.251373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.578166 (E_RNA)
where:
Base-Base interactions energy: -149.052
where: short stacking energy: -71.320
Base-Backbone interact. energy: -1.031
local terms energy: -80.495252
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -18.089
flat angles C4'-P-C4' energy: -15.232
flat angles P-C4'-P energy: -11.729
tors. eta vs tors. theta energy: -17.442
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -225.459975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.459975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.439556 (E_RNA)
where:
Base-Base interactions energy: -151.090
where: short stacking energy: -70.355
Base-Backbone interact. energy: -0.034
local terms energy: -75.345293
where:
bonds (distance) C4'-P energy: -11.448
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -16.752
flat angles P-C4'-P energy: -12.493
tors. eta vs tors. theta energy: -15.288
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -209.072685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.072685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.201298 (E_RNA)
where:
Base-Base interactions energy: -138.041
where: short stacking energy: -54.912
Base-Backbone interact. energy: -1.593
local terms energy: -69.567327
where:
bonds (distance) C4'-P energy: -12.944
bonds (distance) P-C4' energy: -19.246
flat angles C4'-P-C4' energy: -12.991
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -12.118
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -194.738146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.738146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.799361 (E_RNA)
where:
Base-Base interactions energy: -129.232
where: short stacking energy: -45.504
Base-Backbone interact. energy: -0.388
local terms energy: -65.345025
where:
bonds (distance) C4'-P energy: -13.623
bonds (distance) P-C4' energy: -11.036
flat angles C4'-P-C4' energy: -15.572
flat angles P-C4'-P energy: -11.953
tors. eta vs tors. theta energy: -13.161
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -130.265639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.265639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.417675 (E_RNA)
where:
Base-Base interactions energy: -83.158
where: short stacking energy: -27.177
Base-Backbone interact. energy: -0.942
local terms energy: -53.317474
where:
bonds (distance) C4'-P energy: -14.199
bonds (distance) P-C4' energy: -16.188
flat angles C4'-P-C4' energy: -12.361
flat angles P-C4'-P energy: -10.446
tors. eta vs tors. theta energy: -0.123
Dist. restrs. and SS energy: 7.152 (S_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: 260
Temperature: 1.285714
Total energy: -163.864236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.864236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.575500 (E_RNA)
where:
Base-Base interactions energy: -113.203
where: short stacking energy: -43.188
Base-Backbone interact. energy: -0.202
local terms energy: -51.171001
where:
bonds (distance) C4'-P energy: -10.074
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -6.373
flat angles P-C4'-P energy: -8.154
tors. eta vs tors. theta energy: -6.578
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: 8, replica: 1
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -94.021737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.021737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.935396 (E_RNA)
where:
Base-Base interactions energy: -55.717
where: short stacking energy: -14.698
Base-Backbone interact. energy: -0.773
local terms energy: -45.445510
where:
bonds (distance) C4'-P energy: -13.908
bonds (distance) P-C4' energy: -12.900
flat angles C4'-P-C4' energy: -9.516
flat angles P-C4'-P energy: -5.786
tors. eta vs tors. theta energy: -3.336
Dist. restrs. and SS energy: 7.914 (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: 6
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -231.874007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.874007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.909968 (E_RNA)
where:
Base-Base interactions energy: -158.347
where: short stacking energy: -64.277
Base-Backbone interact. energy: 1.006
local terms energy: -74.569386
where:
bonds (distance) C4'-P energy: -16.972
bonds (distance) P-C4' energy: -19.973
flat angles C4'-P-C4' energy: -13.036
flat angles P-C4'-P energy: -10.228
tors. eta vs tors. theta energy: -14.360
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -219.287115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.287115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.776329 (E_RNA)
where:
Base-Base interactions energy: -141.807
where: short stacking energy: -61.736
Base-Backbone interact. energy: -2.585
local terms energy: -75.384531
where:
bonds (distance) C4'-P energy: -10.402
bonds (distance) P-C4' energy: -19.865
flat angles C4'-P-C4' energy: -19.688
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: -13.155
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -220.188105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.188105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.205447 (E_RNA)
where:
Base-Base interactions energy: -147.646
where: short stacking energy: -72.188
Base-Backbone interact. energy: -0.562
local terms energy: -72.998035
where:
bonds (distance) C4'-P energy: -12.094
bonds (distance) P-C4' energy: -11.212
flat angles C4'-P-C4' energy: -16.539
flat angles P-C4'-P energy: -14.514
tors. eta vs tors. theta energy: -18.640
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: 4, replica: 3
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -197.128000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.128000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.413408 (E_RNA)
where:
Base-Base interactions energy: -135.070
where: short stacking energy: -46.593
Base-Backbone interact. energy: -0.663
local terms energy: -62.268024
where:
bonds (distance) C4'-P energy: -13.758
bonds (distance) P-C4' energy: -16.993
flat angles C4'-P-C4' energy: -9.337
flat angles P-C4'-P energy: -12.988
tors. eta vs tors. theta energy: -9.191
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -184.203921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.203921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.258614 (E_RNA)
where:
Base-Base interactions energy: -123.383
where: short stacking energy: -40.729
Base-Backbone interact. energy: -0.750
local terms energy: -60.336088
where:
bonds (distance) C4'-P energy: -13.914
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -13.112
flat angles P-C4'-P energy: -7.227
tors. eta vs tors. theta energy: -9.213
Dist. restrs. and SS energy: 0.055 (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: 4
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -184.075904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.075904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.226817 (E_RNA)
where:
Base-Base interactions energy: -129.146
where: short stacking energy: -52.957
Base-Backbone interact. energy: -0.703
local terms energy: -54.782372
where:
bonds (distance) C4'-P energy: -11.736
bonds (distance) P-C4' energy: -15.555
flat angles C4'-P-C4' energy: -11.510
flat angles P-C4'-P energy: -8.729
tors. eta vs tors. theta energy: -7.252
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -147.482645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.482645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.998955 (E_RNA)
where:
Base-Base interactions energy: -98.271
where: short stacking energy: -32.999
Base-Backbone interact. energy: -1.193
local terms energy: -53.953111
where:
bonds (distance) C4'-P energy: -17.031
bonds (distance) P-C4' energy: -14.358
flat angles C4'-P-C4' energy: -14.671
flat angles P-C4'-P energy: -3.601
tors. eta vs tors. theta energy: -4.292
Dist. restrs. and SS energy: 4.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -79.983282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.983282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.903237 (E_RNA)
where:
Base-Base interactions energy: -41.747
where: short stacking energy: -10.294
Base-Backbone interact. energy: 0.191
local terms energy: -53.597474
where:
bonds (distance) C4'-P energy: -16.124
bonds (distance) P-C4' energy: -16.547
flat angles C4'-P-C4' energy: -15.563
flat angles P-C4'-P energy: -6.936
tors. eta vs tors. theta energy: 1.571
Dist. restrs. and SS energy: 12.920 (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: 6
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -235.036431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.036431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.036431 (E_RNA)
where:
Base-Base interactions energy: -155.858
where: short stacking energy: -66.370
Base-Backbone interact. energy: 1.390
local terms energy: -80.568212
where:
bonds (distance) C4'-P energy: -16.438
bonds (distance) P-C4' energy: -17.125
flat angles C4'-P-C4' energy: -20.061
flat angles P-C4'-P energy: -11.101
tors. eta vs tors. theta energy: -15.843
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: 8
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -213.430176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.430176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.477781 (E_RNA)
where:
Base-Base interactions energy: -135.697
where: short stacking energy: -60.573
Base-Backbone interact. energy: -1.251
local terms energy: -76.530299
where:
bonds (distance) C4'-P energy: -17.453
bonds (distance) P-C4' energy: -17.910
flat angles C4'-P-C4' energy: -14.868
flat angles P-C4'-P energy: -11.617
tors. eta vs tors. theta energy: -14.682
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -202.114911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.114911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.512653 (E_RNA)
where:
Base-Base interactions energy: -127.557
where: short stacking energy: -49.446
Base-Backbone interact. energy: -0.593
local terms energy: -74.362509
where:
bonds (distance) C4'-P energy: -12.787
bonds (distance) P-C4' energy: -17.770
flat angles C4'-P-C4' energy: -16.951
flat angles P-C4'-P energy: -13.920
tors. eta vs tors. theta energy: -12.934
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: 3
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -197.331740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.331740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.775743 (E_RNA)
where:
Base-Base interactions energy: -124.639
where: short stacking energy: -49.215
Base-Backbone interact. energy: 1.099
local terms energy: -74.235810
where:
bonds (distance) C4'-P energy: -15.730
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -15.243
flat angles P-C4'-P energy: -11.949
tors. eta vs tors. theta energy: -13.639
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: 5, replica: 5
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -187.216960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.216960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.929019 (E_RNA)
where:
Base-Base interactions energy: -128.154
where: short stacking energy: -45.685
Base-Backbone interact. energy: -1.152
local terms energy: -60.623207
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -12.974
flat angles C4'-P-C4' energy: -14.323
flat angles P-C4'-P energy: -8.681
tors. eta vs tors. theta energy: -8.967
Dist. restrs. and SS energy: 2.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -182.978708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.978708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.718656 (E_RNA)
where:
Base-Base interactions energy: -121.848
where: short stacking energy: -43.099
Base-Backbone interact. energy: -0.422
local terms energy: -61.448888
where:
bonds (distance) C4'-P energy: -16.575
bonds (distance) P-C4' energy: -15.714
flat angles C4'-P-C4' energy: -17.720
flat angles P-C4'-P energy: -3.370
tors. eta vs tors. theta energy: -8.070
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -154.774801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.774801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.435421 (E_RNA)
where:
Base-Base interactions energy: -102.957
where: short stacking energy: -41.219
Base-Backbone interact. energy: -1.438
local terms energy: -53.040290
where:
bonds (distance) C4'-P energy: -14.852
bonds (distance) P-C4' energy: -8.838
flat angles C4'-P-C4' energy: -11.114
flat angles P-C4'-P energy: -8.804
tors. eta vs tors. theta energy: -9.433
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -89.876953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.876953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.430943 (E_RNA)
where:
Base-Base interactions energy: -60.898
where: short stacking energy: -22.946
Base-Backbone interact. energy: 0.022
local terms energy: -34.695117
where:
bonds (distance) C4'-P energy: -13.631
bonds (distance) P-C4' energy: -12.948
flat angles C4'-P-C4' energy: -4.362
flat angles P-C4'-P energy: -4.496
tors. eta vs tors. theta energy: 0.741
Dist. restrs. and SS energy: 5.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -231.091347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.091347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.695270 (E_RNA)
where:
Base-Base interactions energy: -150.826
where: short stacking energy: -62.362
Base-Backbone interact. energy: -0.533
local terms energy: -80.782802
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -16.611
flat angles C4'-P-C4' energy: -13.891
flat angles P-C4'-P energy: -14.086
tors. eta vs tors. theta energy: -17.334
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -204.215478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.215478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.419749 (E_RNA)
where:
Base-Base interactions energy: -136.785
where: short stacking energy: -56.760
Base-Backbone interact. energy: -1.301
local terms energy: -67.817740
where:
bonds (distance) C4'-P energy: -13.398
bonds (distance) P-C4' energy: -15.168
flat angles C4'-P-C4' energy: -14.794
flat angles P-C4'-P energy: -8.169
tors. eta vs tors. theta energy: -16.289
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -214.713824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.713824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.966352 (E_RNA)
where:
Base-Base interactions energy: -138.974
where: short stacking energy: -51.701
Base-Backbone interact. energy: -1.593
local terms energy: -74.399093
where:
bonds (distance) C4'-P energy: -16.376
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -18.317
flat angles P-C4'-P energy: -4.870
tors. eta vs tors. theta energy: -14.681
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -201.517640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.517640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.685540 (E_RNA)
where:
Base-Base interactions energy: -128.610
where: short stacking energy: -49.916
Base-Backbone interact. energy: -0.550
local terms energy: -72.525939
where:
bonds (distance) C4'-P energy: -14.045
bonds (distance) P-C4' energy: -17.663
flat angles C4'-P-C4' energy: -15.768
flat angles P-C4'-P energy: -12.350
tors. eta vs tors. theta energy: -12.700
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -199.313472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.313472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.479023 (E_RNA)
where:
Base-Base interactions energy: -128.729
where: short stacking energy: -49.588
Base-Backbone interact. energy: 0.313
local terms energy: -71.062982
where:
bonds (distance) C4'-P energy: -13.437
bonds (distance) P-C4' energy: -17.119
flat angles C4'-P-C4' energy: -17.086
flat angles P-C4'-P energy: -13.172
tors. eta vs tors. theta energy: -10.249
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -169.605307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.605307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.619000 (E_RNA)
where:
Base-Base interactions energy: -118.444
where: short stacking energy: -43.824
Base-Backbone interact. energy: -0.356
local terms energy: -53.454138
where:
bonds (distance) C4'-P energy: -15.717
bonds (distance) P-C4' energy: -11.154
flat angles C4'-P-C4' energy: -12.586
flat angles P-C4'-P energy: -8.355
tors. eta vs tors. theta energy: -5.642
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -141.591309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.591309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.493604 (E_RNA)
where:
Base-Base interactions energy: -90.843
where: short stacking energy: -36.036
Base-Backbone interact. energy: -0.769
local terms energy: -55.524786
where:
bonds (distance) C4'-P energy: -12.414
bonds (distance) P-C4' energy: -13.317
flat angles C4'-P-C4' energy: -8.735
flat angles P-C4'-P energy: -12.686
tors. eta vs tors. theta energy: -8.373
Dist. restrs. and SS energy: 3.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -83.089666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.089666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.889449 (E_RNA)
where:
Base-Base interactions energy: -56.101
where: short stacking energy: -19.193
Base-Backbone interact. energy: -0.161
local terms energy: -37.945554
where:
bonds (distance) C4'-P energy: -8.874
bonds (distance) P-C4' energy: -11.497
flat angles C4'-P-C4' energy: -12.827
flat angles P-C4'-P energy: -3.291
tors. eta vs tors. theta energy: -1.458
Dist. restrs. and SS energy: 10.800 (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: 8
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -220.682301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.682301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.937469 (E_RNA)
where:
Base-Base interactions energy: -147.704
where: short stacking energy: -64.243
Base-Backbone interact. energy: -0.050
local terms energy: -73.183407
where:
bonds (distance) C4'-P energy: -16.442
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -17.120
flat angles P-C4'-P energy: -11.227
tors. eta vs tors. theta energy: -9.603
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -218.651914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.651914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.867562 (E_RNA)
where:
Base-Base interactions energy: -144.490
where: short stacking energy: -59.572
Base-Backbone interact. energy: -0.418
local terms energy: -73.959403
where:
bonds (distance) C4'-P energy: -11.949
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -15.186
flat angles P-C4'-P energy: -14.095
tors. eta vs tors. theta energy: -14.576
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: 264
Temperature: 1.028571
Total energy: -215.640948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.640948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.728584 (E_RNA)
where:
Base-Base interactions energy: -140.155
where: short stacking energy: -56.298
Base-Backbone interact. energy: -0.309
local terms energy: -75.264954
where:
bonds (distance) C4'-P energy: -13.439
bonds (distance) P-C4' energy: -18.362
flat angles C4'-P-C4' energy: -15.152
flat angles P-C4'-P energy: -13.272
tors. eta vs tors. theta energy: -15.039
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: 4, replica: 2
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -206.393780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.393780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.757307 (E_RNA)
where:
Base-Base interactions energy: -143.560
where: short stacking energy: -61.906
Base-Backbone interact. energy: -0.101
local terms energy: -63.096756
where:
bonds (distance) C4'-P energy: -8.838
bonds (distance) P-C4' energy: -15.312
flat angles C4'-P-C4' energy: -16.641
flat angles P-C4'-P energy: -8.838
tors. eta vs tors. theta energy: -13.468
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -183.001256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.001256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.928122 (E_RNA)
where:
Base-Base interactions energy: -118.405
where: short stacking energy: -40.343
Base-Backbone interact. energy: 1.367
local terms energy: -66.889763
where:
bonds (distance) C4'-P energy: -20.793
bonds (distance) P-C4' energy: -15.444
flat angles C4'-P-C4' energy: -14.089
flat angles P-C4'-P energy: -9.219
tors. eta vs tors. theta energy: -7.344
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -143.992794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.992794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.880134 (E_RNA)
where:
Base-Base interactions energy: -84.525
where: short stacking energy: -33.770
Base-Backbone interact. energy: -0.416
local terms energy: -69.938725
where:
bonds (distance) C4'-P energy: -15.623
bonds (distance) P-C4' energy: -18.954
flat angles C4'-P-C4' energy: -17.319
flat angles P-C4'-P energy: -10.087
tors. eta vs tors. theta energy: -7.956
Dist. restrs. and SS energy: 10.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -124.367998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.367998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.798994 (E_RNA)
where:
Base-Base interactions energy: -84.697
where: short stacking energy: -33.484
Base-Backbone interact. energy: 0.581
local terms energy: -49.744137
where:
bonds (distance) C4'-P energy: -11.358
bonds (distance) P-C4' energy: -13.145
flat angles C4'-P-C4' energy: -15.715
flat angles P-C4'-P energy: -2.727
tors. eta vs tors. theta energy: -6.800
Dist. restrs. and SS energy: 9.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -87.554762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.554762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.557289 (E_RNA)
where:
Base-Base interactions energy: -54.194
where: short stacking energy: -30.503
Base-Backbone interact. energy: -0.577
local terms energy: -44.785794
where:
bonds (distance) C4'-P energy: -7.971
bonds (distance) P-C4' energy: -16.244
flat angles C4'-P-C4' energy: -12.256
flat angles P-C4'-P energy: -8.829
tors. eta vs tors. theta energy: 0.514
Dist. restrs. and SS energy: 12.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -214.954732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.954732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.892150 (E_RNA)
where:
Base-Base interactions energy: -139.547
where: short stacking energy: -53.779
Base-Backbone interact. energy: -0.751
local terms energy: -75.594149
where:
bonds (distance) C4'-P energy: -15.481
bonds (distance) P-C4' energy: -18.581
flat angles C4'-P-C4' energy: -18.531
flat angles P-C4'-P energy: -12.855
tors. eta vs tors. theta energy: -10.147
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -216.618889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.618889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.108428 (E_RNA)
where:
Base-Base interactions energy: -144.766
where: short stacking energy: -60.189
Base-Backbone interact. energy: -0.018
local terms energy: -74.710605
where:
bonds (distance) C4'-P energy: -10.158
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -11.312
flat angles P-C4'-P energy: -12.753
tors. eta vs tors. theta energy: -19.636
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -215.282973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.282973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.288471 (E_RNA)
where:
Base-Base interactions energy: -137.181
where: short stacking energy: -51.916
Base-Backbone interact. energy: -0.159
local terms energy: -77.948062
where:
bonds (distance) C4'-P energy: -14.357
bonds (distance) P-C4' energy: -17.477
flat angles C4'-P-C4' energy: -18.143
flat angles P-C4'-P energy: -14.342
tors. eta vs tors. theta energy: -13.630
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: 265
Temperature: 1.092857
Total energy: -208.167659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.167659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.960648 (E_RNA)
where:
Base-Base interactions energy: -144.158
where: short stacking energy: -63.769
Base-Backbone interact. energy: 0.230
local terms energy: -65.032500
where:
bonds (distance) C4'-P energy: -10.894
bonds (distance) P-C4' energy: -14.707
flat angles C4'-P-C4' energy: -11.216
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -14.640
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -187.531491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.531491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.884478 (E_RNA)
where:
Base-Base interactions energy: -123.341
where: short stacking energy: -39.345
Base-Backbone interact. energy: -0.836
local terms energy: -63.707117
where:
bonds (distance) C4'-P energy: -11.950
bonds (distance) P-C4' energy: -16.723
flat angles C4'-P-C4' energy: -13.556
flat angles P-C4'-P energy: -11.201
tors. eta vs tors. theta energy: -10.276
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -142.418396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.418396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.440164 (E_RNA)
where:
Base-Base interactions energy: -103.789
where: short stacking energy: -31.367
Base-Backbone interact. energy: 0.253
local terms energy: -43.904434
where:
bonds (distance) C4'-P energy: -12.604
bonds (distance) P-C4' energy: -12.871
flat angles C4'-P-C4' energy: -6.596
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: 0.202
Dist. restrs. and SS energy: 5.022 (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: 7
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -144.027493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.027493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.511946 (E_RNA)
where:
Base-Base interactions energy: -91.961
where: short stacking energy: -34.852
Base-Backbone interact. energy: -1.444
local terms energy: -56.454913
where:
bonds (distance) C4'-P energy: -14.981
bonds (distance) P-C4' energy: -15.747
flat angles C4'-P-C4' energy: -12.653
flat angles P-C4'-P energy: -7.027
tors. eta vs tors. theta energy: -6.046
Dist. restrs. and SS energy: 4.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -96.418790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.418790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.148237 (E_RNA)
where:
Base-Base interactions energy: -56.133
where: short stacking energy: -21.776
Base-Backbone interact. energy: -0.348
local terms energy: -45.667341
where:
bonds (distance) C4'-P energy: -9.756
bonds (distance) P-C4' energy: -18.666
flat angles C4'-P-C4' energy: -11.250
flat angles P-C4'-P energy: -11.193
tors. eta vs tors. theta energy: 5.197
Dist. restrs. and SS energy: 5.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -213.573005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.573005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.721718 (E_RNA)
where:
Base-Base interactions energy: -134.887
where: short stacking energy: -57.637
Base-Backbone interact. energy: -1.555
local terms energy: -78.280396
where:
bonds (distance) C4'-P energy: -18.331
bonds (distance) P-C4' energy: -18.892
flat angles C4'-P-C4' energy: -18.027
flat angles P-C4'-P energy: -11.015
tors. eta vs tors. theta energy: -12.016
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -227.317001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.317001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.156248 (E_RNA)
where:
Base-Base interactions energy: -146.049
where: short stacking energy: -63.758
Base-Backbone interact. energy: -0.080
local terms energy: -83.225593
where:
bonds (distance) C4'-P energy: -17.270
bonds (distance) P-C4' energy: -15.529
flat angles C4'-P-C4' energy: -17.287
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -19.563
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -211.074660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.074660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.194293 (E_RNA)
where:
Base-Base interactions energy: -138.909
where: short stacking energy: -58.153
Base-Backbone interact. energy: -0.227
local terms energy: -72.059161
where:
bonds (distance) C4'-P energy: -12.960
bonds (distance) P-C4' energy: -16.947
flat angles C4'-P-C4' energy: -14.742
flat angles P-C4'-P energy: -13.815
tors. eta vs tors. theta energy: -13.595
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -210.729878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.729878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.893005 (E_RNA)
where:
Base-Base interactions energy: -134.410
where: short stacking energy: -55.100
Base-Backbone interact. energy: -0.613
local terms energy: -75.870186
where:
bonds (distance) C4'-P energy: -19.890
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -10.249
flat angles P-C4'-P energy: -10.495
tors. eta vs tors. theta energy: -16.788
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -190.895555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.895555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.181367 (E_RNA)
where:
Base-Base interactions energy: -124.738
where: short stacking energy: -39.508
Base-Backbone interact. energy: -0.653
local terms energy: -65.790338
where:
bonds (distance) C4'-P energy: -14.533
bonds (distance) P-C4' energy: -15.529
flat angles C4'-P-C4' energy: -16.329
flat angles P-C4'-P energy: -5.031
tors. eta vs tors. theta energy: -14.368
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: 6, replica: 4
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -159.104492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.104492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.985453 (E_RNA)
where:
Base-Base interactions energy: -98.181
where: short stacking energy: -34.736
Base-Backbone interact. energy: -0.433
local terms energy: -62.370757
where:
bonds (distance) C4'-P energy: -11.748
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -12.992
flat angles P-C4'-P energy: -10.420
tors. eta vs tors. theta energy: -8.264
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -134.855690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.855690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.463674 (E_RNA)
where:
Base-Base interactions energy: -84.786
where: short stacking energy: -28.214
Base-Backbone interact. energy: -1.134
local terms energy: -54.543732
where:
bonds (distance) C4'-P energy: -15.054
bonds (distance) P-C4' energy: -13.781
flat angles C4'-P-C4' energy: -14.405
flat angles P-C4'-P energy: -6.425
tors. eta vs tors. theta energy: -4.879
Dist. restrs. and SS energy: 5.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -88.123376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.123376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.987296 (E_RNA)
where:
Base-Base interactions energy: -62.683
where: short stacking energy: -18.620
Base-Backbone interact. energy: 2.002
local terms energy: -38.305967
where:
bonds (distance) C4'-P energy: -12.974
bonds (distance) P-C4' energy: -14.119
flat angles C4'-P-C4' energy: -6.232
flat angles P-C4'-P energy: -7.787
tors. eta vs tors. theta energy: 2.806
Dist. restrs. and SS energy: 10.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -218.508427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.508427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.573919 (E_RNA)
where:
Base-Base interactions energy: -142.648
where: short stacking energy: -55.068
Base-Backbone interact. energy: -0.854
local terms energy: -75.071241
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -18.200
flat angles C4'-P-C4' energy: -15.649
flat angles P-C4'-P energy: -12.232
tors. eta vs tors. theta energy: -13.104
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -218.142861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.142861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.544872 (E_RNA)
where:
Base-Base interactions energy: -141.244
where: short stacking energy: -58.901
Base-Backbone interact. energy: -0.410
local terms energy: -76.891205
where:
bonds (distance) C4'-P energy: -13.557
bonds (distance) P-C4' energy: -19.439
flat angles C4'-P-C4' energy: -13.432
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -17.073
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -207.091541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.091541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.493354 (E_RNA)
where:
Base-Base interactions energy: -136.608
where: short stacking energy: -53.655
Base-Backbone interact. energy: 0.656
local terms energy: -71.540754
where:
bonds (distance) C4'-P energy: -17.807
bonds (distance) P-C4' energy: -14.436
flat angles C4'-P-C4' energy: -13.193
flat angles P-C4'-P energy: -10.954
tors. eta vs tors. theta energy: -15.151
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -206.142969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.142969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.454976 (E_RNA)
where:
Base-Base interactions energy: -145.236
where: short stacking energy: -60.450
Base-Backbone interact. energy: 0.188
local terms energy: -61.407620
where:
bonds (distance) C4'-P energy: -13.096
bonds (distance) P-C4' energy: -14.709
flat angles C4'-P-C4' energy: -11.565
flat angles P-C4'-P energy: -5.727
tors. eta vs tors. theta energy: -16.311
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: 267
Temperature: 1.157143
Total energy: -190.432025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.432025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.621272 (E_RNA)
where:
Base-Base interactions energy: -124.349
where: short stacking energy: -45.502
Base-Backbone interact. energy: -0.601
local terms energy: -65.671846
where:
bonds (distance) C4'-P energy: -12.554
bonds (distance) P-C4' energy: -15.308
flat angles C4'-P-C4' energy: -17.645
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -8.423
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: 6, replica: 4
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -153.518835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.518835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.971574 (E_RNA)
where:
Base-Base interactions energy: -93.853
where: short stacking energy: -34.674
Base-Backbone interact. energy: -0.396
local terms energy: -66.722800
where:
bonds (distance) C4'-P energy: -15.692
bonds (distance) P-C4' energy: -17.901
flat angles C4'-P-C4' energy: -15.098
flat angles P-C4'-P energy: -10.119
tors. eta vs tors. theta energy: -7.912
Dist. restrs. and SS energy: 7.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -135.193440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.193440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.320285 (E_RNA)
where:
Base-Base interactions energy: -91.455
where: short stacking energy: -28.160
Base-Backbone interact. energy: -0.769
local terms energy: -44.095833
where:
bonds (distance) C4'-P energy: -13.506
bonds (distance) P-C4' energy: -9.284
flat angles C4'-P-C4' energy: -8.907
flat angles P-C4'-P energy: -7.503
tors. eta vs tors. theta energy: -4.895
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -94.727570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.727570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.393525 (E_RNA)
where:
Base-Base interactions energy: -65.096
where: short stacking energy: -19.302
Base-Backbone interact. energy: -0.213
local terms energy: -45.136796
where:
bonds (distance) C4'-P energy: -13.920
bonds (distance) P-C4' energy: -16.056
flat angles C4'-P-C4' energy: -13.383
flat angles P-C4'-P energy: -5.051
tors. eta vs tors. theta energy: 3.274
Dist. restrs. and SS energy: 15.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -228.581771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.581771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.813183 (E_RNA)
where:
Base-Base interactions energy: -150.825
where: short stacking energy: -68.866
Base-Backbone interact. energy: -0.364
local terms energy: -77.623775
where:
bonds (distance) C4'-P energy: -14.219
bonds (distance) P-C4' energy: -17.284
flat angles C4'-P-C4' energy: -15.013
flat angles P-C4'-P energy: -14.780
tors. eta vs tors. theta energy: -16.327
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: 8
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -211.010820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.010820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.829640 (E_RNA)
where:
Base-Base interactions energy: -144.814
where: short stacking energy: -55.621
Base-Backbone interact. energy: -0.690
local terms energy: -66.325613
where:
bonds (distance) C4'-P energy: -11.485
bonds (distance) P-C4' energy: -18.443
flat angles C4'-P-C4' energy: -12.191
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -11.100
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: 6
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -205.599766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.599766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.821815 (E_RNA)
where:
Base-Base interactions energy: -138.294
where: short stacking energy: -54.442
Base-Backbone interact. energy: -0.177
local terms energy: -67.350935
where:
bonds (distance) C4'-P energy: -15.569
bonds (distance) P-C4' energy: -14.260
flat angles C4'-P-C4' energy: -12.778
flat angles P-C4'-P energy: -10.989
tors. eta vs tors. theta energy: -13.756
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -203.519257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.519257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.896793 (E_RNA)
where:
Base-Base interactions energy: -140.151
where: short stacking energy: -56.727
Base-Backbone interact. energy: -0.461
local terms energy: -66.284261
where:
bonds (distance) C4'-P energy: -11.703
bonds (distance) P-C4' energy: -13.160
flat angles C4'-P-C4' energy: -17.069
flat angles P-C4'-P energy: -10.640
tors. eta vs tors. theta energy: -13.712
Dist. restrs. and SS energy: 3.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -188.457409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.457409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.021087 (E_RNA)
where:
Base-Base interactions energy: -125.215
where: short stacking energy: -41.767
Base-Backbone interact. energy: -0.850
local terms energy: -62.955876
where:
bonds (distance) C4'-P energy: -10.997
bonds (distance) P-C4' energy: -17.020
flat angles C4'-P-C4' energy: -14.286
flat angles P-C4'-P energy: -12.361
tors. eta vs tors. theta energy: -8.291
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -138.662629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.662629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.966529 (E_RNA)
where:
Base-Base interactions energy: -94.992
where: short stacking energy: -33.892
Base-Backbone interact. energy: -0.331
local terms energy: -52.032553
where:
bonds (distance) C4'-P energy: -10.498
bonds (distance) P-C4' energy: -16.597
flat angles C4'-P-C4' energy: -15.513
flat angles P-C4'-P energy: -5.862
tors. eta vs tors. theta energy: -3.562
Dist. restrs. and SS energy: 7.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -140.419393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.419393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.271146 (E_RNA)
where:
Base-Base interactions energy: -92.697
where: short stacking energy: -31.864
Base-Backbone interact. energy: -0.724
local terms energy: -53.850617
where:
bonds (distance) C4'-P energy: -14.092
bonds (distance) P-C4' energy: -12.986
flat angles C4'-P-C4' energy: -8.523
flat angles P-C4'-P energy: -7.477
tors. eta vs tors. theta energy: -10.773
Dist. restrs. and SS energy: 6.852 (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: 1
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -105.686613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.686613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.935139 (E_RNA)
where:
Base-Base interactions energy: -77.288
where: short stacking energy: -24.453
Base-Backbone interact. energy: -0.274
local terms energy: -40.778389
where:
bonds (distance) C4'-P energy: -16.069
bonds (distance) P-C4' energy: -8.225
flat angles C4'-P-C4' energy: -9.391
flat angles P-C4'-P energy: -8.711
tors. eta vs tors. theta energy: 1.617
Dist. restrs. and SS energy: 12.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -234.940399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.940399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.132374 (E_RNA)
where:
Base-Base interactions energy: -152.055
where: short stacking energy: -69.393
Base-Backbone interact. energy: 0.486
local terms energy: -83.562700
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -18.680
flat angles P-C4'-P energy: -12.914
tors. eta vs tors. theta energy: -18.359
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: 6
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -209.696110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.696110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.444760 (E_RNA)
where:
Base-Base interactions energy: -137.117
where: short stacking energy: -52.606
Base-Backbone interact. energy: -0.039
local terms energy: -73.576611
where:
bonds (distance) C4'-P energy: -20.160
bonds (distance) P-C4' energy: -19.803
flat angles C4'-P-C4' energy: -9.982
flat angles P-C4'-P energy: -9.747
tors. eta vs tors. theta energy: -13.884
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -216.652947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.652947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.229472 (E_RNA)
where:
Base-Base interactions energy: -144.608
where: short stacking energy: -59.118
Base-Backbone interact. energy: -0.164
local terms energy: -72.457377
where:
bonds (distance) C4'-P energy: -17.813
bonds (distance) P-C4' energy: -16.284
flat angles C4'-P-C4' energy: -13.911
flat angles P-C4'-P energy: -9.213
tors. eta vs tors. theta energy: -15.236
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -195.338669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.338669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.711126 (E_RNA)
where:
Base-Base interactions energy: -130.891
where: short stacking energy: -52.672
Base-Backbone interact. energy: -1.003
local terms energy: -63.817074
where:
bonds (distance) C4'-P energy: -12.538
bonds (distance) P-C4' energy: -15.173
flat angles C4'-P-C4' energy: -15.989
flat angles P-C4'-P energy: -10.085
tors. eta vs tors. theta energy: -10.031
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -173.657793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.657793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.843091 (E_RNA)
where:
Base-Base interactions energy: -114.374
where: short stacking energy: -45.659
Base-Backbone interact. energy: -0.614
local terms energy: -59.888568
where:
bonds (distance) C4'-P energy: -11.690
bonds (distance) P-C4' energy: -17.506
flat angles C4'-P-C4' energy: -15.736
flat angles P-C4'-P energy: -6.510
tors. eta vs tors. theta energy: -8.447
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -149.938580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.938580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.223245 (E_RNA)
where:
Base-Base interactions energy: -102.323
where: short stacking energy: -38.986
Base-Backbone interact. energy: -0.423
local terms energy: -49.477152
where:
bonds (distance) C4'-P energy: -17.031
bonds (distance) P-C4' energy: -5.111
flat angles C4'-P-C4' energy: -14.748
flat angles P-C4'-P energy: -7.601
tors. eta vs tors. theta energy: -4.987
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -135.590353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.590353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.594919 (E_RNA)
where:
Base-Base interactions energy: -81.010
where: short stacking energy: -27.781
Base-Backbone interact. energy: -1.016
local terms energy: -57.569303
where:
bonds (distance) C4'-P energy: -8.804
bonds (distance) P-C4' energy: -12.187
flat angles C4'-P-C4' energy: -19.071
flat angles P-C4'-P energy: -11.259
tors. eta vs tors. theta energy: -6.248
Dist. restrs. and SS energy: 4.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -124.298777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.298777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.519401 (E_RNA)
where:
Base-Base interactions energy: -69.635
where: short stacking energy: -15.431
Base-Backbone interact. energy: -0.070
local terms energy: -59.125308
where:
bonds (distance) C4'-P energy: -13.609
bonds (distance) P-C4' energy: -18.112
flat angles C4'-P-C4' energy: -14.013
flat angles P-C4'-P energy: -9.434
tors. eta vs tors. theta energy: -3.957
Dist. restrs. and SS energy: 4.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -231.315276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.315276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.501239 (E_RNA)
where:
Base-Base interactions energy: -149.085
where: short stacking energy: -67.980
Base-Backbone interact. energy: -0.738
local terms energy: -81.678567
where:
bonds (distance) C4'-P energy: -16.711
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -18.853
flat angles P-C4'-P energy: -13.752
tors. eta vs tors. theta energy: -16.949
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: 6
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -214.073161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.073161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.125891 (E_RNA)
where:
Base-Base interactions energy: -141.216
where: short stacking energy: -56.289
Base-Backbone interact. energy: 0.185
local terms energy: -73.093939
where:
bonds (distance) C4'-P energy: -14.921
bonds (distance) P-C4' energy: -17.781
flat angles C4'-P-C4' energy: -16.201
flat angles P-C4'-P energy: -11.774
tors. eta vs tors. theta energy: -12.416
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: 8
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -212.948812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.948812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.169003 (E_RNA)
where:
Base-Base interactions energy: -141.605
where: short stacking energy: -54.604
Base-Backbone interact. energy: -0.189
local terms energy: -72.411996
where:
bonds (distance) C4'-P energy: -11.726
bonds (distance) P-C4' energy: -16.909
flat angles C4'-P-C4' energy: -17.535
flat angles P-C4'-P energy: -11.885
tors. eta vs tors. theta energy: -14.356
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -200.872429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.872429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.237038 (E_RNA)
where:
Base-Base interactions energy: -139.006
where: short stacking energy: -46.640
Base-Backbone interact. energy: -0.315
local terms energy: -61.916472
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -11.818
flat angles C4'-P-C4' energy: -11.535
flat angles P-C4'-P energy: -10.085
tors. eta vs tors. theta energy: -9.695
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -181.434154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.434154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.996062 (E_RNA)
where:
Base-Base interactions energy: -126.829
where: short stacking energy: -48.364
Base-Backbone interact. energy: -1.144
local terms energy: -55.023411
where:
bonds (distance) C4'-P energy: -12.906
bonds (distance) P-C4' energy: -16.124
flat angles C4'-P-C4' energy: -10.597
flat angles P-C4'-P energy: -6.622
tors. eta vs tors. theta energy: -8.774
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -147.694227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.694227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.614130 (E_RNA)
where:
Base-Base interactions energy: -92.874
where: short stacking energy: -41.114
Base-Backbone interact. energy: -0.330
local terms energy: -58.633009
where:
bonds (distance) C4'-P energy: -15.392
bonds (distance) P-C4' energy: -18.667
flat angles C4'-P-C4' energy: -10.863
flat angles P-C4'-P energy: -7.792
tors. eta vs tors. theta energy: -5.919
Dist. restrs. and SS energy: 3.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -148.588722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.588722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.681575 (E_RNA)
where:
Base-Base interactions energy: -95.206
where: short stacking energy: -41.751
Base-Backbone interact. energy: 3.200
local terms energy: -59.675445
where:
bonds (distance) C4'-P energy: -14.710
bonds (distance) P-C4' energy: -17.610
flat angles C4'-P-C4' energy: -8.361
flat angles P-C4'-P energy: -12.555
tors. eta vs tors. theta energy: -6.439
Dist. restrs. and SS energy: 3.093 (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: 1
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -116.492273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.492273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.834458 (E_RNA)
where:
Base-Base interactions energy: -82.826
where: short stacking energy: -19.380
Base-Backbone interact. energy: -0.132
local terms energy: -37.876635
where:
bonds (distance) C4'-P energy: -12.316
bonds (distance) P-C4' energy: -14.918
flat angles C4'-P-C4' energy: -10.592
flat angles P-C4'-P energy: -0.151
tors. eta vs tors. theta energy: 0.100
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -226.041262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.041262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.208896 (E_RNA)
where:
Base-Base interactions energy: -144.826
where: short stacking energy: -63.420
Base-Backbone interact. energy: -0.979
local terms energy: -80.404417
where:
bonds (distance) C4'-P energy: -12.482
bonds (distance) P-C4' energy: -20.753
flat angles C4'-P-C4' energy: -18.161
flat angles P-C4'-P energy: -14.121
tors. eta vs tors. theta energy: -14.886
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -217.047740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.047740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.161307 (E_RNA)
where:
Base-Base interactions energy: -143.405
where: short stacking energy: -64.156
Base-Backbone interact. energy: -0.150
local terms energy: -74.652372
where:
bonds (distance) C4'-P energy: -13.995
bonds (distance) P-C4' energy: -18.753
flat angles C4'-P-C4' energy: -17.431
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -12.102
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -213.466709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.466709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.684261 (E_RNA)
where:
Base-Base interactions energy: -146.698
where: short stacking energy: -56.268
Base-Backbone interact. energy: -0.382
local terms energy: -66.722890
where:
bonds (distance) C4'-P energy: -12.120
bonds (distance) P-C4' energy: -17.164
flat angles C4'-P-C4' energy: -13.659
flat angles P-C4'-P energy: -8.991
tors. eta vs tors. theta energy: -14.789
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -200.242567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.242567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.617569 (E_RNA)
where:
Base-Base interactions energy: -131.311
where: short stacking energy: -47.159
Base-Backbone interact. energy: -1.044
local terms energy: -68.262484
where:
bonds (distance) C4'-P energy: -15.271
bonds (distance) P-C4' energy: -14.751
flat angles C4'-P-C4' energy: -17.978
flat angles P-C4'-P energy: -12.090
tors. eta vs tors. theta energy: -8.173
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: 5, replica: 5
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -197.029847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.029847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.459372 (E_RNA)
where:
Base-Base interactions energy: -128.942
where: short stacking energy: -49.333
Base-Backbone interact. energy: 0.041
local terms energy: -68.557957
where:
bonds (distance) C4'-P energy: -13.051
bonds (distance) P-C4' energy: -15.328
flat angles C4'-P-C4' energy: -14.311
flat angles P-C4'-P energy: -10.664
tors. eta vs tors. theta energy: -15.205
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -153.988727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.988727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.153453 (E_RNA)
where:
Base-Base interactions energy: -95.360
where: short stacking energy: -41.465
Base-Backbone interact. energy: -0.498
local terms energy: -60.683301
where:
bonds (distance) C4'-P energy: -14.423
bonds (distance) P-C4' energy: -15.784
flat angles C4'-P-C4' energy: -15.124
flat angles P-C4'-P energy: -8.375
tors. eta vs tors. theta energy: -6.977
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -135.066494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.066494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.347888 (E_RNA)
where:
Base-Base interactions energy: -92.827
where: short stacking energy: -31.692
Base-Backbone interact. energy: -0.595
local terms energy: -48.925896
where:
bonds (distance) C4'-P energy: -11.930
bonds (distance) P-C4' energy: -15.028
flat angles C4'-P-C4' energy: -11.852
flat angles P-C4'-P energy: -4.783
tors. eta vs tors. theta energy: -5.332
Dist. restrs. and SS energy: 7.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -93.749255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.749255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.827825 (E_RNA)
where:
Base-Base interactions energy: -49.249
where: short stacking energy: -11.825
Base-Backbone interact. energy: -0.379
local terms energy: -53.523419
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -19.311
flat angles C4'-P-C4' energy: -9.775
flat angles P-C4'-P energy: -12.476
tors. eta vs tors. theta energy: 4.948
Dist. restrs. and SS energy: 9.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -215.483205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.483205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.177756 (E_RNA)
where:
Base-Base interactions energy: -140.744
where: short stacking energy: -55.260
Base-Backbone interact. energy: 0.030
local terms energy: -75.856481
where:
bonds (distance) C4'-P energy: -14.157
bonds (distance) P-C4' energy: -20.743
flat angles C4'-P-C4' energy: -17.532
flat angles P-C4'-P energy: -12.253
tors. eta vs tors. theta energy: -11.170
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -229.993136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.993136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.326621 (E_RNA)
where:
Base-Base interactions energy: -149.710
where: short stacking energy: -64.983
Base-Backbone interact. energy: -1.124
local terms energy: -79.492584
where:
bonds (distance) C4'-P energy: -16.990
bonds (distance) P-C4' energy: -17.067
flat angles C4'-P-C4' energy: -16.816
flat angles P-C4'-P energy: -13.139
tors. eta vs tors. theta energy: -15.481
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -222.895530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.895530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.612724 (E_RNA)
where:
Base-Base interactions energy: -141.299
where: short stacking energy: -60.177
Base-Backbone interact. energy: -0.159
local terms energy: -82.781880
where:
bonds (distance) C4'-P energy: -18.917
bonds (distance) P-C4' energy: -21.024
flat angles C4'-P-C4' energy: -17.159
flat angles P-C4'-P energy: -8.720
tors. eta vs tors. theta energy: -16.962
Dist. restrs. and SS energy: 0.717 (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: 3
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -199.571280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.571280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.196266 (E_RNA)
where:
Base-Base interactions energy: -130.092
where: short stacking energy: -44.610
Base-Backbone interact. energy: -1.591
local terms energy: -68.513425
where:
bonds (distance) C4'-P energy: -14.732
bonds (distance) P-C4' energy: -18.182
flat angles C4'-P-C4' energy: -14.481
flat angles P-C4'-P energy: -14.882
tors. eta vs tors. theta energy: -6.235
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: 5, replica: 5
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -195.724566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.724566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.173636 (E_RNA)
where:
Base-Base interactions energy: -125.686
where: short stacking energy: -44.466
Base-Backbone interact. energy: -0.740
local terms energy: -69.747431
where:
bonds (distance) C4'-P energy: -15.503
bonds (distance) P-C4' energy: -16.149
flat angles C4'-P-C4' energy: -12.405
flat angles P-C4'-P energy: -11.406
tors. eta vs tors. theta energy: -14.284
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -154.022029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.022029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.305393 (E_RNA)
where:
Base-Base interactions energy: -98.591
where: short stacking energy: -42.292
Base-Backbone interact. energy: -0.886
local terms energy: -61.714762
where:
bonds (distance) C4'-P energy: -14.223
bonds (distance) P-C4' energy: -14.964
flat angles C4'-P-C4' energy: -13.582
flat angles P-C4'-P energy: -7.913
tors. eta vs tors. theta energy: -11.033
Dist. restrs. and SS energy: 5.283 (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: 4
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -119.609326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.609326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.382739 (E_RNA)
where:
Base-Base interactions energy: -84.988
where: short stacking energy: -36.462
Base-Backbone interact. energy: -0.171
local terms energy: -40.224452
where:
bonds (distance) C4'-P energy: -9.135
bonds (distance) P-C4' energy: -12.570
flat angles C4'-P-C4' energy: -7.218
flat angles P-C4'-P energy: -9.567
tors. eta vs tors. theta energy: -1.734
Dist. restrs. and SS energy: 5.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -68.029411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -68.029411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.360768 (E_RNA)
where:
Base-Base interactions energy: -30.285
where: short stacking energy: -10.798
Base-Backbone interact. energy: -0.317
local terms energy: -48.759580
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -15.475
flat angles C4'-P-C4' energy: -10.407
flat angles P-C4'-P energy: -7.571
tors. eta vs tors. theta energy: -1.224
Dist. restrs. and SS energy: 11.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -215.827167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.827167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.896703 (E_RNA)
where:
Base-Base interactions energy: -142.279
where: short stacking energy: -58.338
Base-Backbone interact. energy: -0.564
local terms energy: -73.053139
where:
bonds (distance) C4'-P energy: -17.510
bonds (distance) P-C4' energy: -17.830
flat angles C4'-P-C4' energy: -15.573
flat angles P-C4'-P energy: -9.658
tors. eta vs tors. theta energy: -12.482
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -215.488899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.488899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.636648 (E_RNA)
where:
Base-Base interactions energy: -138.307
where: short stacking energy: -59.441
Base-Backbone interact. energy: 0.181
local terms energy: -77.510396
where:
bonds (distance) C4'-P energy: -18.793
bonds (distance) P-C4' energy: -11.478
flat angles C4'-P-C4' energy: -20.277
flat angles P-C4'-P energy: -9.383
tors. eta vs tors. theta energy: -17.579
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: 2
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -208.439020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.439020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.468417 (E_RNA)
where:
Base-Base interactions energy: -138.331
where: short stacking energy: -57.048
Base-Backbone interact. energy: 0.883
local terms energy: -71.020021
where:
bonds (distance) C4'-P energy: -12.837
bonds (distance) P-C4' energy: -15.544
flat angles C4'-P-C4' energy: -14.157
flat angles P-C4'-P energy: -16.091
tors. eta vs tors. theta energy: -12.390
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -179.915923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.915923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.593428 (E_RNA)
where:
Base-Base interactions energy: -120.650
where: short stacking energy: -43.479
Base-Backbone interact. energy: -0.800
local terms energy: -60.144084
where:
bonds (distance) C4'-P energy: -11.064
bonds (distance) P-C4' energy: -12.953
flat angles C4'-P-C4' energy: -16.143
flat angles P-C4'-P energy: -10.370
tors. eta vs tors. theta energy: -9.614
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -188.961646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.961646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.344216 (E_RNA)
where:
Base-Base interactions energy: -121.002
where: short stacking energy: -42.464
Base-Backbone interact. energy: -2.138
local terms energy: -66.204883
where:
bonds (distance) C4'-P energy: -15.287
bonds (distance) P-C4' energy: -17.569
flat angles C4'-P-C4' energy: -16.496
flat angles P-C4'-P energy: -9.888
tors. eta vs tors. theta energy: -6.965
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: 4
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -120.436241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.436241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.155638 (E_RNA)
where:
Base-Base interactions energy: -68.662
where: short stacking energy: -35.963
Base-Backbone interact. energy: -0.107
local terms energy: -59.387018
where:
bonds (distance) C4'-P energy: -17.150
bonds (distance) P-C4' energy: -14.665
flat angles C4'-P-C4' energy: -14.271
flat angles P-C4'-P energy: -3.649
tors. eta vs tors. theta energy: -9.652
Dist. restrs. and SS energy: 7.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -144.712730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.712730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.168310 (E_RNA)
where:
Base-Base interactions energy: -98.457
where: short stacking energy: -38.483
Base-Backbone interact. energy: -0.937
local terms energy: -53.196971
where:
bonds (distance) C4'-P energy: -8.430
bonds (distance) P-C4' energy: -15.307
flat angles C4'-P-C4' energy: -17.690
flat angles P-C4'-P energy: -5.872
tors. eta vs tors. theta energy: -5.898
Dist. restrs. and SS energy: 7.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -85.471961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.471961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.533426 (E_RNA)
where:
Base-Base interactions energy: -60.520
where: short stacking energy: -21.204
Base-Backbone interact. energy: 0.197
local terms energy: -41.306671
where:
bonds (distance) C4'-P energy: -10.294
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -8.028
flat angles P-C4'-P energy: -6.227
tors. eta vs tors. theta energy: 1.127
Dist. restrs. and SS energy: 16.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -231.465009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.465009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.545671 (E_RNA)
where:
Base-Base interactions energy: -147.286
where: short stacking energy: -55.707
Base-Backbone interact. energy: -0.622
local terms energy: -83.637878
where:
bonds (distance) C4'-P energy: -17.110
bonds (distance) P-C4' energy: -21.299
flat angles C4'-P-C4' energy: -18.325
flat angles P-C4'-P energy: -11.541
tors. eta vs tors. theta energy: -15.362
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -213.070714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.070714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.133988 (E_RNA)
where:
Base-Base interactions energy: -137.239
where: short stacking energy: -53.989
Base-Backbone interact. energy: -0.547
local terms energy: -75.348605
where:
bonds (distance) C4'-P energy: -18.810
bonds (distance) P-C4' energy: -15.573
flat angles C4'-P-C4' energy: -16.393
flat angles P-C4'-P energy: -8.461
tors. eta vs tors. theta energy: -16.111
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: 5
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -190.794673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.794673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.814391 (E_RNA)
where:
Base-Base interactions energy: -123.964
where: short stacking energy: -50.767
Base-Backbone interact. energy: -0.551
local terms energy: -67.299342
where:
bonds (distance) C4'-P energy: -11.842
bonds (distance) P-C4' energy: -18.346
flat angles C4'-P-C4' energy: -15.407
flat angles P-C4'-P energy: -11.076
tors. eta vs tors. theta energy: -10.629
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -179.285799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.285799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.260542 (E_RNA)
where:
Base-Base interactions energy: -119.567
where: short stacking energy: -48.275
Base-Backbone interact. energy: -0.384
local terms energy: -61.309602
where:
bonds (distance) C4'-P energy: -9.492
bonds (distance) P-C4' energy: -18.637
flat angles C4'-P-C4' energy: -12.149
flat angles P-C4'-P energy: -11.383
tors. eta vs tors. theta energy: -9.649
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -185.720415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.720415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.942173 (E_RNA)
where:
Base-Base interactions energy: -120.571
where: short stacking energy: -42.363
Base-Backbone interact. energy: -1.577
local terms energy: -63.793874
where:
bonds (distance) C4'-P energy: -13.933
bonds (distance) P-C4' energy: -18.808
flat angles C4'-P-C4' energy: -13.349
flat angles P-C4'-P energy: -7.886
tors. eta vs tors. theta energy: -9.817
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -133.875329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.875329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.794594 (E_RNA)
where:
Base-Base interactions energy: -87.602
where: short stacking energy: -22.551
Base-Backbone interact. energy: 1.142
local terms energy: -50.335053
where:
bonds (distance) C4'-P energy: -15.267
bonds (distance) P-C4' energy: -15.347
flat angles C4'-P-C4' energy: -9.349
flat angles P-C4'-P energy: -7.452
tors. eta vs tors. theta energy: -2.920
Dist. restrs. and SS energy: 2.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -138.229557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.229557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.451928 (E_RNA)
where:
Base-Base interactions energy: -82.002
where: short stacking energy: -28.541
Base-Backbone interact. energy: -0.450
local terms energy: -60.181075
where:
bonds (distance) C4'-P energy: -16.902
bonds (distance) P-C4' energy: -16.584
flat angles C4'-P-C4' energy: -12.575
flat angles P-C4'-P energy: -8.877
tors. eta vs tors. theta energy: -5.244
Dist. restrs. and SS energy: 3.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -58.008179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -58.008179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -70.349392 (E_RNA)
where:
Base-Base interactions energy: -30.233
where: short stacking energy: -15.797
Base-Backbone interact. energy: -0.687
local terms energy: -40.279713
where:
bonds (distance) C4'-P energy: -12.177
bonds (distance) P-C4' energy: -14.530
flat angles C4'-P-C4' energy: -13.654
flat angles P-C4'-P energy: -4.577
tors. eta vs tors. theta energy: 4.658
Dist. restrs. and SS energy: 12.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -230.826791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.826791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.084379 (E_RNA)
where:
Base-Base interactions energy: -148.850
where: short stacking energy: -68.001
Base-Backbone interact. energy: 0.112
local terms energy: -82.346473
where:
bonds (distance) C4'-P energy: -17.001
bonds (distance) P-C4' energy: -18.672
flat angles C4'-P-C4' energy: -18.612
flat angles P-C4'-P energy: -12.485
tors. eta vs tors. theta energy: -15.576
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: 5
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -217.058189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.058189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.395749 (E_RNA)
where:
Base-Base interactions energy: -138.779
where: short stacking energy: -57.921
Base-Backbone interact. energy: -2.370
local terms energy: -76.246239
where:
bonds (distance) C4'-P energy: -16.217
bonds (distance) P-C4' energy: -19.375
flat angles C4'-P-C4' energy: -16.193
flat angles P-C4'-P energy: -8.142
tors. eta vs tors. theta energy: -16.319
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -216.152696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.152696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.310386 (E_RNA)
where:
Base-Base interactions energy: -142.325
where: short stacking energy: -57.426
Base-Backbone interact. energy: -0.549
local terms energy: -73.436587
where:
bonds (distance) C4'-P energy: -14.994
bonds (distance) P-C4' energy: -12.348
flat angles C4'-P-C4' energy: -17.692
flat angles P-C4'-P energy: -12.425
tors. eta vs tors. theta energy: -15.978
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -197.580261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.580261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.699730 (E_RNA)
where:
Base-Base interactions energy: -130.095
where: short stacking energy: -50.278
Base-Backbone interact. energy: -1.021
local terms energy: -66.583277
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -13.095
flat angles C4'-P-C4' energy: -19.957
flat angles P-C4'-P energy: -7.693
tors. eta vs tors. theta energy: -11.064
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: 275
Temperature: 1.157143
Total energy: -168.686387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.686387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.903745 (E_RNA)
where:
Base-Base interactions energy: -114.605
where: short stacking energy: -41.702
Base-Backbone interact. energy: -1.226
local terms energy: -55.073081
where:
bonds (distance) C4'-P energy: -8.177
bonds (distance) P-C4' energy: -10.190
flat angles C4'-P-C4' energy: -14.769
flat angles P-C4'-P energy: -9.699
tors. eta vs tors. theta energy: -12.238
Dist. restrs. and SS energy: 2.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -153.082989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.082989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.829889 (E_RNA)
where:
Base-Base interactions energy: -92.716
where: short stacking energy: -20.306
Base-Backbone interact. energy: 1.543
local terms energy: -65.656537
where:
bonds (distance) C4'-P energy: -19.191
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -13.723
flat angles P-C4'-P energy: -7.915
tors. eta vs tors. theta energy: -5.621
Dist. restrs. and SS energy: 3.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -115.529210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.529210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.833256 (E_RNA)
where:
Base-Base interactions energy: -62.571
where: short stacking energy: -22.993
Base-Backbone interact. energy: -0.072
local terms energy: -57.190216
where:
bonds (distance) C4'-P energy: -16.062
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -12.245
flat angles P-C4'-P energy: -8.882
tors. eta vs tors. theta energy: -1.152
Dist. restrs. and SS energy: 4.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -67.712220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.712220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.965817 (E_RNA)
where:
Base-Base interactions energy: -43.731
where: short stacking energy: -9.412
Base-Backbone interact. energy: -0.375
local terms energy: -36.859954
where:
bonds (distance) C4'-P energy: -7.562
bonds (distance) P-C4' energy: -15.945
flat angles C4'-P-C4' energy: -11.810
flat angles P-C4'-P energy: -4.474
tors. eta vs tors. theta energy: 2.932
Dist. restrs. and SS energy: 13.254 (S_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: 276
Temperature: 0.900000
Total energy: -212.607210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.607210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.079873 (E_RNA)
where:
Base-Base interactions energy: -144.876
where: short stacking energy: -55.113
Base-Backbone interact. energy: -2.110
local terms energy: -66.093645
where:
bonds (distance) C4'-P energy: -15.106
bonds (distance) P-C4' energy: -16.945
flat angles C4'-P-C4' energy: -14.050
flat angles P-C4'-P energy: -5.050
tors. eta vs tors. theta energy: -14.942
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: 6
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -230.629419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.629419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.903649 (E_RNA)
where:
Base-Base interactions energy: -152.474
where: short stacking energy: -71.513
Base-Backbone interact. energy: -0.200
local terms energy: -78.229342
where:
bonds (distance) C4'-P energy: -15.258
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -15.668
flat angles P-C4'-P energy: -10.508
tors. eta vs tors. theta energy: -19.368
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: 3
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -185.015021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.015021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.605566 (E_RNA)
where:
Base-Base interactions energy: -123.163
where: short stacking energy: -37.716
Base-Backbone interact. energy: -0.774
local terms energy: -61.668338
where:
bonds (distance) C4'-P energy: -19.580
bonds (distance) P-C4' energy: -16.051
flat angles C4'-P-C4' energy: -12.957
flat angles P-C4'-P energy: -6.458
tors. eta vs tors. theta energy: -6.623
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: 4, replica: 8
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -212.658556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.658556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.556806 (E_RNA)
where:
Base-Base interactions energy: -132.657
where: short stacking energy: -57.330
Base-Backbone interact. energy: 0.021
local terms energy: -80.920623
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -16.721
flat angles C4'-P-C4' energy: -19.042
flat angles P-C4'-P energy: -13.572
tors. eta vs tors. theta energy: -17.504
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -172.249851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.249851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.445893 (E_RNA)
where:
Base-Base interactions energy: -107.993
where: short stacking energy: -37.903
Base-Backbone interact. energy: -0.736
local terms energy: -64.200487
where:
bonds (distance) C4'-P energy: -14.946
bonds (distance) P-C4' energy: -16.318
flat angles C4'-P-C4' energy: -13.833
flat angles P-C4'-P energy: -9.433
tors. eta vs tors. theta energy: -9.670
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -185.261769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.261769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.857612 (E_RNA)
where:
Base-Base interactions energy: -142.369
where: short stacking energy: -62.255
Base-Backbone interact. energy: -0.932
local terms energy: -42.555800
where:
bonds (distance) C4'-P energy: -16.165
bonds (distance) P-C4' energy: -2.451
flat angles C4'-P-C4' energy: -10.953
flat angles P-C4'-P energy: -0.364
tors. eta vs tors. theta energy: -12.623
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: 7, replica: 1
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -100.460254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.460254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.937423 (E_RNA)
where:
Base-Base interactions energy: -59.578
where: short stacking energy: -24.215
Base-Backbone interact. energy: -0.425
local terms energy: -51.934344
where:
bonds (distance) C4'-P energy: -13.056
bonds (distance) P-C4' energy: -15.505
flat angles C4'-P-C4' energy: -12.283
flat angles P-C4'-P energy: -10.867
tors. eta vs tors. theta energy: -0.223
Dist. restrs. and SS energy: 11.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -122.108445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.108445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.007903 (E_RNA)
where:
Base-Base interactions energy: -67.376
where: short stacking energy: -25.691
Base-Backbone interact. energy: -0.242
local terms energy: -56.389158
where:
bonds (distance) C4'-P energy: -13.271
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -15.759
flat angles P-C4'-P energy: -8.732
tors. eta vs tors. theta energy: -0.211
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -219.188989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.188989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.515066 (E_RNA)
where:
Base-Base interactions energy: -144.790
where: short stacking energy: -59.587
Base-Backbone interact. energy: -1.198
local terms energy: -73.527742
where:
bonds (distance) C4'-P energy: -15.195
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -12.922
flat angles P-C4'-P energy: -12.104
tors. eta vs tors. theta energy: -15.565
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -221.654814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.654814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.762765 (E_RNA)
where:
Base-Base interactions energy: -148.854
where: short stacking energy: -59.047
Base-Backbone interact. energy: 0.107
local terms energy: -73.015821
where:
bonds (distance) C4'-P energy: -13.533
bonds (distance) P-C4' energy: -17.775
flat angles C4'-P-C4' energy: -17.234
flat angles P-C4'-P energy: -13.831
tors. eta vs tors. theta energy: -10.643
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -194.350666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.350666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.168594 (E_RNA)
where:
Base-Base interactions energy: -127.815
where: short stacking energy: -48.106
Base-Backbone interact. energy: -0.290
local terms energy: -67.063026
where:
bonds (distance) C4'-P energy: -14.081
bonds (distance) P-C4' energy: -14.712
flat angles C4'-P-C4' energy: -16.213
flat angles P-C4'-P energy: -10.245
tors. eta vs tors. theta energy: -11.811
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: 4, replica: 8
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -216.551189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.551189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.808415 (E_RNA)
where:
Base-Base interactions energy: -143.703
where: short stacking energy: -63.228
Base-Backbone interact. energy: 0.752
local terms energy: -73.857410
where:
bonds (distance) C4'-P energy: -16.086
bonds (distance) P-C4' energy: -18.442
flat angles C4'-P-C4' energy: -10.616
flat angles P-C4'-P energy: -10.915
tors. eta vs tors. theta energy: -17.798
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -193.839478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.839478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.032154 (E_RNA)
where:
Base-Base interactions energy: -131.619
where: short stacking energy: -51.889
Base-Backbone interact. energy: -0.092
local terms energy: -63.321455
where:
bonds (distance) C4'-P energy: -11.764
bonds (distance) P-C4' energy: -15.491
flat angles C4'-P-C4' energy: -12.731
flat angles P-C4'-P energy: -7.924
tors. eta vs tors. theta energy: -15.411
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -206.148400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.148400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.368408 (E_RNA)
where:
Base-Base interactions energy: -135.933
where: short stacking energy: -61.271
Base-Backbone interact. energy: -0.445
local terms energy: -69.990158
where:
bonds (distance) C4'-P energy: -15.181
bonds (distance) P-C4' energy: -13.370
flat angles C4'-P-C4' energy: -9.558
flat angles P-C4'-P energy: -15.956
tors. eta vs tors. theta energy: -15.925
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -108.723233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.723233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.011171 (E_RNA)
where:
Base-Base interactions energy: -80.355
where: short stacking energy: -28.013
Base-Backbone interact. energy: -0.173
local terms energy: -37.609705
where:
bonds (distance) C4'-P energy: -15.950
bonds (distance) P-C4' energy: -11.223
flat angles C4'-P-C4' energy: -10.752
flat angles P-C4'-P energy: 5.500
tors. eta vs tors. theta energy: -5.185
Dist. restrs. and SS energy: 9.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -110.224013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.224013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.768633 (E_RNA)
where:
Base-Base interactions energy: -72.018
where: short stacking energy: -28.270
Base-Backbone interact. energy: -0.192
local terms energy: -43.558896
where:
bonds (distance) C4'-P energy: -10.759
bonds (distance) P-C4' energy: -10.984
flat angles C4'-P-C4' energy: -7.191
flat angles P-C4'-P energy: -9.449
tors. eta vs tors. theta energy: -5.176
Dist. restrs. and SS energy: 5.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -225.436465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.436465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.436465 (E_RNA)
where:
Base-Base interactions energy: -144.310
where: short stacking energy: -56.465
Base-Backbone interact. energy: 1.412
local terms energy: -82.806158
where:
bonds (distance) C4'-P energy: -21.318
bonds (distance) P-C4' energy: -20.271
flat angles C4'-P-C4' energy: -14.674
flat angles P-C4'-P energy: -15.741
tors. eta vs tors. theta energy: -10.802
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -210.418671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.418671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.603537 (E_RNA)
where:
Base-Base interactions energy: -141.673
where: short stacking energy: -54.657
Base-Backbone interact. energy: 1.654
local terms energy: -70.584794
where:
bonds (distance) C4'-P energy: -12.023
bonds (distance) P-C4' energy: -20.175
flat angles C4'-P-C4' energy: -13.857
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -12.900
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -194.381056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.381056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.662494 (E_RNA)
where:
Base-Base interactions energy: -124.961
where: short stacking energy: -51.205
Base-Backbone interact. energy: -0.918
local terms energy: -70.783307
where:
bonds (distance) C4'-P energy: -19.726
bonds (distance) P-C4' energy: -19.626
flat angles C4'-P-C4' energy: -17.465
flat angles P-C4'-P energy: -6.629
tors. eta vs tors. theta energy: -7.337
Dist. restrs. and SS energy: 2.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -199.964691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.964691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.576368 (E_RNA)
where:
Base-Base interactions energy: -127.599
where: short stacking energy: -51.568
Base-Backbone interact. energy: -0.931
local terms energy: -72.046773
where:
bonds (distance) C4'-P energy: -16.338
bonds (distance) P-C4' energy: -14.790
flat angles C4'-P-C4' energy: -17.127
flat angles P-C4'-P energy: -12.087
tors. eta vs tors. theta energy: -11.704
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -218.312483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.312483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.386689 (E_RNA)
where:
Base-Base interactions energy: -139.202
where: short stacking energy: -57.370
Base-Backbone interact. energy: -0.584
local terms energy: -78.600337
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -16.922
flat angles C4'-P-C4' energy: -16.682
flat angles P-C4'-P energy: -11.932
tors. eta vs tors. theta energy: -17.599
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -180.963390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.963390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.924491 (E_RNA)
where:
Base-Base interactions energy: -119.620
where: short stacking energy: -47.492
Base-Backbone interact. energy: 1.014
local terms energy: -65.318792
where:
bonds (distance) C4'-P energy: -18.169
bonds (distance) P-C4' energy: -14.293
flat angles C4'-P-C4' energy: -10.638
flat angles P-C4'-P energy: -12.234
tors. eta vs tors. theta energy: -9.984
Dist. restrs. and SS energy: 2.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -107.057146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.057146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.560213 (E_RNA)
where:
Base-Base interactions energy: -63.149
where: short stacking energy: -22.581
Base-Backbone interact. energy: -0.087
local terms energy: -53.570618
where:
bonds (distance) C4'-P energy: -14.149
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -12.291
flat angles P-C4'-P energy: -7.634
tors. eta vs tors. theta energy: -1.738
Dist. restrs. and SS energy: 7.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -102.605996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.605996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.970148 (E_RNA)
where:
Base-Base interactions energy: -57.243
where: short stacking energy: -17.788
Base-Backbone interact. energy: -0.588
local terms energy: -51.298333
where:
bonds (distance) C4'-P energy: -8.932
bonds (distance) P-C4' energy: -15.168
flat angles C4'-P-C4' energy: -16.961
flat angles P-C4'-P energy: -13.896
tors. eta vs tors. theta energy: 3.659
Dist. restrs. and SS energy: 6.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -226.587417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.587417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.644995 (E_RNA)
where:
Base-Base interactions energy: -149.836
where: short stacking energy: -58.084
Base-Backbone interact. energy: 0.556
local terms energy: -77.365643
where:
bonds (distance) C4'-P energy: -15.312
bonds (distance) P-C4' energy: -16.207
flat angles C4'-P-C4' energy: -17.997
flat angles P-C4'-P energy: -12.168
tors. eta vs tors. theta energy: -15.683
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -214.142400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.142400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.548712 (E_RNA)
where:
Base-Base interactions energy: -138.609
where: short stacking energy: -51.989
Base-Backbone interact. energy: -1.165
local terms energy: -74.774280
where:
bonds (distance) C4'-P energy: -17.899
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -13.454
flat angles P-C4'-P energy: -11.248
tors. eta vs tors. theta energy: -12.864
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -207.628951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.628951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.585916 (E_RNA)
where:
Base-Base interactions energy: -130.418
where: short stacking energy: -53.323
Base-Backbone interact. energy: -0.415
local terms energy: -77.753009
where:
bonds (distance) C4'-P energy: -16.177
bonds (distance) P-C4' energy: -17.499
flat angles C4'-P-C4' energy: -16.942
flat angles P-C4'-P energy: -14.268
tors. eta vs tors. theta energy: -12.866
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -222.563414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.563414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.687185 (E_RNA)
where:
Base-Base interactions energy: -147.948
where: short stacking energy: -62.296
Base-Backbone interact. energy: 1.143
local terms energy: -75.882334
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -14.559
flat angles C4'-P-C4' energy: -17.280
flat angles P-C4'-P energy: -8.826
tors. eta vs tors. theta energy: -19.285
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -200.828348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.828348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.084923 (E_RNA)
where:
Base-Base interactions energy: -132.697
where: short stacking energy: -51.715
Base-Backbone interact. energy: -0.156
local terms energy: -68.741363
where:
bonds (distance) C4'-P energy: -9.629
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -16.858
flat angles P-C4'-P energy: -14.872
tors. eta vs tors. theta energy: -9.156
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -191.306982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.306982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.560703 (E_RNA)
where:
Base-Base interactions energy: -123.229
where: short stacking energy: -53.911
Base-Backbone interact. energy: -0.441
local terms energy: -69.317479
where:
bonds (distance) C4'-P energy: -16.857
bonds (distance) P-C4' energy: -16.583
flat angles C4'-P-C4' energy: -10.185
flat angles P-C4'-P energy: -7.344
tors. eta vs tors. theta energy: -18.349
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -87.099221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.099221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.021265 (E_RNA)
where:
Base-Base interactions energy: -42.316
where: short stacking energy: -21.388
Base-Backbone interact. energy: -0.384
local terms energy: -52.155817
where:
bonds (distance) C4'-P energy: -11.660
bonds (distance) P-C4' energy: -19.201
flat angles C4'-P-C4' energy: -9.416
flat angles P-C4'-P energy: -9.811
tors. eta vs tors. theta energy: -2.067
Dist. restrs. and SS energy: 5.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -83.069202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.069202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.222359 (E_RNA)
where:
Base-Base interactions energy: -59.659
where: short stacking energy: -28.183
Base-Backbone interact. energy: -0.320
local terms energy: -37.537593
where:
bonds (distance) C4'-P energy: -8.182
bonds (distance) P-C4' energy: -9.619
flat angles C4'-P-C4' energy: -8.576
flat angles P-C4'-P energy: -7.525
tors. eta vs tors. theta energy: -3.635
Dist. restrs. and SS energy: 13.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -218.385248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.385248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.488238 (E_RNA)
where:
Base-Base interactions energy: -140.850
where: short stacking energy: -56.566
Base-Backbone interact. energy: -0.537
local terms energy: -77.101425
where:
bonds (distance) C4'-P energy: -19.157
bonds (distance) P-C4' energy: -16.820
flat angles C4'-P-C4' energy: -15.703
flat angles P-C4'-P energy: -9.633
tors. eta vs tors. theta energy: -15.789
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -224.749251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.749251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.014332 (E_RNA)
where:
Base-Base interactions energy: -141.542
where: short stacking energy: -58.753
Base-Backbone interact. energy: -0.424
local terms energy: -83.047908
where:
bonds (distance) C4'-P energy: -17.613
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -15.593
flat angles P-C4'-P energy: -13.864
tors. eta vs tors. theta energy: -16.094
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: 2
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -227.388198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.388198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.754263 (E_RNA)
where:
Base-Base interactions energy: -153.573
where: short stacking energy: -68.721
Base-Backbone interact. energy: 0.696
local terms energy: -74.878014
where:
bonds (distance) C4'-P energy: -9.094
bonds (distance) P-C4' energy: -15.067
flat angles C4'-P-C4' energy: -18.676
flat angles P-C4'-P energy: -14.344
tors. eta vs tors. theta energy: -17.698
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: 4, replica: 3
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -189.347891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.347891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.116830 (E_RNA)
where:
Base-Base interactions energy: -125.113
where: short stacking energy: -41.700
Base-Backbone interact. energy: -0.225
local terms energy: -64.779340
where:
bonds (distance) C4'-P energy: -15.085
bonds (distance) P-C4' energy: -15.494
flat angles C4'-P-C4' energy: -13.987
flat angles P-C4'-P energy: -11.593
tors. eta vs tors. theta energy: -8.621
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: 7
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -185.006213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.006213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.666733 (E_RNA)
where:
Base-Base interactions energy: -127.092
where: short stacking energy: -56.611
Base-Backbone interact. energy: -0.419
local terms energy: -61.498222
where:
bonds (distance) C4'-P energy: -15.680
bonds (distance) P-C4' energy: -15.348
flat angles C4'-P-C4' energy: -8.267
flat angles P-C4'-P energy: -10.013
tors. eta vs tors. theta energy: -12.190
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -179.453336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.453336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.622622 (E_RNA)
where:
Base-Base interactions energy: -125.232
where: short stacking energy: -46.139
Base-Backbone interact. energy: -0.003
local terms energy: -57.497153
where:
bonds (distance) C4'-P energy: -13.211
bonds (distance) P-C4' energy: -8.010
flat angles C4'-P-C4' energy: -17.388
flat angles P-C4'-P energy: -10.977
tors. eta vs tors. theta energy: -7.911
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.109 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -116.080688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.080688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.052794 (E_RNA)
where:
Base-Base interactions energy: -64.661
where: short stacking energy: -33.792
Base-Backbone interact. energy: -0.659
local terms energy: -61.843461
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -12.163
flat angles C4'-P-C4' energy: -16.018
flat angles P-C4'-P energy: -11.914
tors. eta vs tors. theta energy: -5.220
Dist. restrs. and SS energy: 10.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -91.747374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.747374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.287782 (E_RNA)
where:
Base-Base interactions energy: -49.701
where: short stacking energy: -23.092
Base-Backbone interact. energy: -0.519
local terms energy: -50.532050
where:
bonds (distance) C4'-P energy: -14.839
bonds (distance) P-C4' energy: -12.727
flat angles C4'-P-C4' energy: -14.699
flat angles P-C4'-P energy: -7.897
tors. eta vs tors. theta energy: -0.370
Dist. restrs. and SS energy: 6.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -219.366286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.366286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.658784 (E_RNA)
where:
Base-Base interactions energy: -136.767
where: short stacking energy: -54.209
Base-Backbone interact. energy: -0.815
local terms energy: -82.076683
where:
bonds (distance) C4'-P energy: -15.965
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -17.450
flat angles P-C4'-P energy: -13.732
tors. eta vs tors. theta energy: -15.359
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -226.700968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.700968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.823002 (E_RNA)
where:
Base-Base interactions energy: -152.547
where: short stacking energy: -66.544
Base-Backbone interact. energy: 0.252
local terms energy: -74.527234
where:
bonds (distance) C4'-P energy: -11.801
bonds (distance) P-C4' energy: -18.915
flat angles C4'-P-C4' energy: -14.847
flat angles P-C4'-P energy: -11.272
tors. eta vs tors. theta energy: -17.692
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: 6
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -217.201051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.201051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.426724 (E_RNA)
where:
Base-Base interactions energy: -145.873
where: short stacking energy: -61.549
Base-Backbone interact. energy: 0.057
local terms energy: -71.610196
where:
bonds (distance) C4'-P energy: -15.995
bonds (distance) P-C4' energy: -15.061
flat angles C4'-P-C4' energy: -17.789
flat angles P-C4'-P energy: -8.778
tors. eta vs tors. theta energy: -13.988
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: 7
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -189.090130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.090130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.203088 (E_RNA)
where:
Base-Base interactions energy: -121.807
where: short stacking energy: -46.146
Base-Backbone interact. energy: 0.114
local terms energy: -69.961604
where:
bonds (distance) C4'-P energy: -14.348
bonds (distance) P-C4' energy: -16.411
flat angles C4'-P-C4' energy: -17.765
flat angles P-C4'-P energy: -14.129
tors. eta vs tors. theta energy: -7.310
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -181.215886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.215886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.587674 (E_RNA)
where:
Base-Base interactions energy: -117.867
where: short stacking energy: -38.827
Base-Backbone interact. energy: -0.769
local terms energy: -63.951335
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -14.929
flat angles C4'-P-C4' energy: -12.232
flat angles P-C4'-P energy: -12.020
tors. eta vs tors. theta energy: -9.546
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: 4
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -128.967091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.967091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.688704 (E_RNA)
where:
Base-Base interactions energy: -91.028
where: short stacking energy: -28.858
Base-Backbone interact. energy: 0.523
local terms energy: -43.183141
where:
bonds (distance) C4'-P energy: -15.404
bonds (distance) P-C4' energy: -13.633
flat angles C4'-P-C4' energy: -13.026
flat angles P-C4'-P energy: -2.590
tors. eta vs tors. theta energy: 1.468
Dist. restrs. and SS energy: 4.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -183.439343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.439343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.558387 (E_RNA)
where:
Base-Base interactions energy: -125.145
where: short stacking energy: -47.777
Base-Backbone interact. energy: -0.256
local terms energy: -61.198351
where:
bonds (distance) C4'-P energy: -13.333
bonds (distance) P-C4' energy: -17.392
flat angles C4'-P-C4' energy: -14.680
flat angles P-C4'-P energy: -7.060
tors. eta vs tors. theta energy: -8.733
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.041 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -80.680375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.680375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.945121 (E_RNA)
where:
Base-Base interactions energy: -41.490
where: short stacking energy: -15.562
Base-Backbone interact. energy: 0.103
local terms energy: -47.744883
where:
bonds (distance) C4'-P energy: -15.315
bonds (distance) P-C4' energy: -13.876
flat angles C4'-P-C4' energy: -7.716
flat angles P-C4'-P energy: -9.718
tors. eta vs tors. theta energy: -1.119
Dist. restrs. and SS energy: 8.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -213.713590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.713590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.160122 (E_RNA)
where:
Base-Base interactions energy: -136.386
where: short stacking energy: -57.632
Base-Backbone interact. energy: -1.209
local terms energy: -76.565315
where:
bonds (distance) C4'-P energy: -19.178
bonds (distance) P-C4' energy: -20.757
flat angles C4'-P-C4' energy: -14.973
flat angles P-C4'-P energy: -12.502
tors. eta vs tors. theta energy: -9.155
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: 2, replica: 2
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -237.999949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.999949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.029133 (E_RNA)
where:
Base-Base interactions energy: -155.935
where: short stacking energy: -68.424
Base-Backbone interact. energy: -0.445
local terms energy: -81.649378
where:
bonds (distance) C4'-P energy: -17.443
bonds (distance) P-C4' energy: -18.374
flat angles C4'-P-C4' energy: -14.091
flat angles P-C4'-P energy: -14.052
tors. eta vs tors. theta energy: -17.689
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: 6
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -225.987429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.987429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.184647 (E_RNA)
where:
Base-Base interactions energy: -149.137
where: short stacking energy: -59.172
Base-Backbone interact. energy: -0.769
local terms energy: -76.278458
where:
bonds (distance) C4'-P energy: -14.479
bonds (distance) P-C4' energy: -19.231
flat angles C4'-P-C4' energy: -13.265
flat angles P-C4'-P energy: -13.915
tors. eta vs tors. theta energy: -15.388
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: 4, replica: 7
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -176.641253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.641253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.455485 (E_RNA)
where:
Base-Base interactions energy: -114.552
where: short stacking energy: -41.003
Base-Backbone interact. energy: -1.133
local terms energy: -63.456230
where:
bonds (distance) C4'-P energy: -18.843
bonds (distance) P-C4' energy: -16.924
flat angles C4'-P-C4' energy: -10.951
flat angles P-C4'-P energy: -6.382
tors. eta vs tors. theta energy: -10.355
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -194.415645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.415645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.977804 (E_RNA)
where:
Base-Base interactions energy: -130.556
where: short stacking energy: -52.357
Base-Backbone interact. energy: 0.273
local terms energy: -64.695084
where:
bonds (distance) C4'-P energy: -13.324
bonds (distance) P-C4' energy: -15.219
flat angles C4'-P-C4' energy: -12.095
flat angles P-C4'-P energy: -9.390
tors. eta vs tors. theta energy: -14.667
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: 6, replica: 4
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -133.251412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.251412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.097486 (E_RNA)
where:
Base-Base interactions energy: -82.903
where: short stacking energy: -30.328
Base-Backbone interact. energy: -0.858
local terms energy: -58.275280
where:
bonds (distance) C4'-P energy: -12.646
bonds (distance) P-C4' energy: -14.486
flat angles C4'-P-C4' energy: -14.299
flat angles P-C4'-P energy: -9.952
tors. eta vs tors. theta energy: -6.893
Dist. restrs. and SS energy: 7.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -178.129979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.129979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.124838 (E_RNA)
where:
Base-Base interactions energy: -124.389
where: short stacking energy: -46.341
Base-Backbone interact. energy: 0.204
local terms energy: -60.069416
where:
bonds (distance) C4'-P energy: -10.087
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -13.574
flat angles P-C4'-P energy: -6.998
tors. eta vs tors. theta energy: -10.962
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.130 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -108.147885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.147885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.311019 (E_RNA)
where:
Base-Base interactions energy: -71.403
where: short stacking energy: -17.158
Base-Backbone interact. energy: -0.522
local terms energy: -42.637598
where:
bonds (distance) C4'-P energy: -14.846
bonds (distance) P-C4' energy: -11.628
flat angles C4'-P-C4' energy: -6.687
flat angles P-C4'-P energy: -7.639
tors. eta vs tors. theta energy: -1.838
Dist. restrs. and SS energy: 6.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -207.361154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.361154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.252451 (E_RNA)
where:
Base-Base interactions energy: -136.873
where: short stacking energy: -52.818
Base-Backbone interact. energy: -0.331
local terms energy: -71.153383
where:
bonds (distance) C4'-P energy: -17.706
bonds (distance) P-C4' energy: -18.260
flat angles C4'-P-C4' energy: -16.538
flat angles P-C4'-P energy: -9.653
tors. eta vs tors. theta energy: -8.997
Dist. restrs. and SS energy: 0.891 (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: 2
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -226.979439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.979439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.406147 (E_RNA)
where:
Base-Base interactions energy: -147.112
where: short stacking energy: -63.732
Base-Backbone interact. energy: -0.402
local terms energy: -79.892281
where:
bonds (distance) C4'-P energy: -15.199
bonds (distance) P-C4' energy: -15.990
flat angles C4'-P-C4' energy: -16.135
flat angles P-C4'-P energy: -14.688
tors. eta vs tors. theta energy: -17.880
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -226.367710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.367710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.566864 (E_RNA)
where:
Base-Base interactions energy: -145.866
where: short stacking energy: -57.826
Base-Backbone interact. energy: -0.295
local terms energy: -80.406232
where:
bonds (distance) C4'-P energy: -15.014
bonds (distance) P-C4' energy: -17.174
flat angles C4'-P-C4' energy: -16.022
flat angles P-C4'-P energy: -12.077
tors. eta vs tors. theta energy: -20.119
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: 4, replica: 3
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -193.084429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.084429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.639817 (E_RNA)
where:
Base-Base interactions energy: -123.401
where: short stacking energy: -51.147
Base-Backbone interact. energy: 0.367
local terms energy: -71.606409
where:
bonds (distance) C4'-P energy: -15.076
bonds (distance) P-C4' energy: -19.327
flat angles C4'-P-C4' energy: -17.178
flat angles P-C4'-P energy: -10.196
tors. eta vs tors. theta energy: -9.830
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -178.498694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.498694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.236998 (E_RNA)
where:
Base-Base interactions energy: -119.273
where: short stacking energy: -50.788
Base-Backbone interact. energy: -0.180
local terms energy: -62.299040
where:
bonds (distance) C4'-P energy: -17.796
bonds (distance) P-C4' energy: -16.498
flat angles C4'-P-C4' energy: -9.934
flat angles P-C4'-P energy: -11.071
tors. eta vs tors. theta energy: -6.999
Dist. restrs. and SS energy: 2.738 (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: 8
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -184.533728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.533728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.818479 (E_RNA)
where:
Base-Base interactions energy: -121.993
where: short stacking energy: -43.902
Base-Backbone interact. energy: -0.241
local terms energy: -63.397023
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -15.800
flat angles C4'-P-C4' energy: -11.917
flat angles P-C4'-P energy: -6.869
tors. eta vs tors. theta energy: -13.197
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -125.410352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.410352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.404758 (E_RNA)
where:
Base-Base interactions energy: -95.800
where: short stacking energy: -31.236
Base-Backbone interact. energy: 0.105
local terms energy: -35.800922
where:
bonds (distance) C4'-P energy: -13.734
bonds (distance) P-C4' energy: -15.007
flat angles C4'-P-C4' energy: -5.832
flat angles P-C4'-P energy: 0.636
tors. eta vs tors. theta energy: -1.865
Dist. restrs. and SS energy: 5.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -100.625093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.625093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.484323 (E_RNA)
where:
Base-Base interactions energy: -74.315
where: short stacking energy: -22.550
Base-Backbone interact. energy: -0.558
local terms energy: -29.289252
where:
bonds (distance) C4'-P energy: -9.036
bonds (distance) P-C4' energy: -13.583
flat angles C4'-P-C4' energy: -8.893
flat angles P-C4'-P energy: 1.759
tors. eta vs tors. theta energy: 0.464
Dist. restrs. and SS energy: 2.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -225.062818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.062818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.157622 (E_RNA)
where:
Base-Base interactions energy: -143.988
where: short stacking energy: -67.347
Base-Backbone interact. energy: -1.360
local terms energy: -79.810239
where:
bonds (distance) C4'-P energy: -14.720
bonds (distance) P-C4' energy: -18.817
flat angles C4'-P-C4' energy: -20.429
flat angles P-C4'-P energy: -10.693
tors. eta vs tors. theta energy: -15.152
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -212.266348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.266348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.741445 (E_RNA)
where:
Base-Base interactions energy: -140.825
where: short stacking energy: -56.039
Base-Backbone interact. energy: -0.712
local terms energy: -71.341592
where:
bonds (distance) C4'-P energy: -16.688
bonds (distance) P-C4' energy: -17.294
flat angles C4'-P-C4' energy: -15.017
flat angles P-C4'-P energy: -10.070
tors. eta vs tors. theta energy: -12.273
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -226.470113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.470113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.928456 (E_RNA)
where:
Base-Base interactions energy: -145.231
where: short stacking energy: -62.085
Base-Backbone interact. energy: -0.471
local terms energy: -81.226627
where:
bonds (distance) C4'-P energy: -13.058
bonds (distance) P-C4' energy: -16.440
flat angles C4'-P-C4' energy: -17.502
flat angles P-C4'-P energy: -15.026
tors. eta vs tors. theta energy: -19.201
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -201.517872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.517872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.382966 (E_RNA)
where:
Base-Base interactions energy: -135.572
where: short stacking energy: -53.760
Base-Backbone interact. energy: 1.322
local terms energy: -68.195586
where:
bonds (distance) C4'-P energy: -11.479
bonds (distance) P-C4' energy: -17.067
flat angles C4'-P-C4' energy: -12.188
flat angles P-C4'-P energy: -10.678
tors. eta vs tors. theta energy: -16.783
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -191.334449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.334449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.667886 (E_RNA)
where:
Base-Base interactions energy: -124.319
where: short stacking energy: -46.297
Base-Backbone interact. energy: -0.251
local terms energy: -68.144569
where:
bonds (distance) C4'-P energy: -15.703
bonds (distance) P-C4' energy: -19.307
flat angles C4'-P-C4' energy: -14.958
flat angles P-C4'-P energy: -8.768
tors. eta vs tors. theta energy: -9.407
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -143.932988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.932988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.648281 (E_RNA)
where:
Base-Base interactions energy: -90.446
where: short stacking energy: -30.903
Base-Backbone interact. energy: 0.269
local terms energy: -56.635252
where:
bonds (distance) C4'-P energy: -8.265
bonds (distance) P-C4' energy: -17.481
flat angles C4'-P-C4' energy: -14.190
flat angles P-C4'-P energy: -13.201
tors. eta vs tors. theta energy: -3.498
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -113.069959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.069959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.569176 (E_RNA)
where:
Base-Base interactions energy: -72.058
where: short stacking energy: -20.678
Base-Backbone interact. energy: -0.980
local terms energy: -47.336026
where:
bonds (distance) C4'-P energy: -12.883
bonds (distance) P-C4' energy: -12.818
flat angles C4'-P-C4' energy: -6.718
flat angles P-C4'-P energy: -8.247
tors. eta vs tors. theta energy: -6.670
Dist. restrs. and SS energy: 6.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -111.896308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.896308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.103171 (E_RNA)
where:
Base-Base interactions energy: -71.373
where: short stacking energy: -31.362
Base-Backbone interact. energy: -0.674
local terms energy: -45.056717
where:
bonds (distance) C4'-P energy: -15.764
bonds (distance) P-C4' energy: -16.159
flat angles C4'-P-C4' energy: -9.541
flat angles P-C4'-P energy: 0.165
tors. eta vs tors. theta energy: -3.758
Dist. restrs. and SS energy: 5.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -210.778687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.778687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.563869 (E_RNA)
where:
Base-Base interactions energy: -134.260
where: short stacking energy: -61.044
Base-Backbone interact. energy: 1.336
local terms energy: -78.639997
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -8.742
tors. eta vs tors. theta energy: -16.966
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -222.793433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.793433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.204263 (E_RNA)
where:
Base-Base interactions energy: -147.408
where: short stacking energy: -64.132
Base-Backbone interact. energy: -0.415
local terms energy: -75.896619
where:
bonds (distance) C4'-P energy: -17.933
bonds (distance) P-C4' energy: -14.554
flat angles C4'-P-C4' energy: -18.078
flat angles P-C4'-P energy: -8.848
tors. eta vs tors. theta energy: -16.484
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -218.106730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.106730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.207015 (E_RNA)
where:
Base-Base interactions energy: -145.989
where: short stacking energy: -61.498
Base-Backbone interact. energy: -2.014
local terms energy: -70.204393
where:
bonds (distance) C4'-P energy: -17.021
bonds (distance) P-C4' energy: -16.621
flat angles C4'-P-C4' energy: -15.328
flat angles P-C4'-P energy: -9.429
tors. eta vs tors. theta energy: -11.805
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -191.758495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.758495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.794777 (E_RNA)
where:
Base-Base interactions energy: -120.406
where: short stacking energy: -44.750
Base-Backbone interact. energy: -0.337
local terms energy: -72.051823
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -16.378
flat angles C4'-P-C4' energy: -17.111
flat angles P-C4'-P energy: -10.079
tors. eta vs tors. theta energy: -12.018
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -190.828154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.828154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.490572 (E_RNA)
where:
Base-Base interactions energy: -135.343
where: short stacking energy: -50.000
Base-Backbone interact. energy: -0.612
local terms energy: -56.536085
where:
bonds (distance) C4'-P energy: -11.976
bonds (distance) P-C4' energy: -14.471
flat angles C4'-P-C4' energy: -5.666
flat angles P-C4'-P energy: -8.429
tors. eta vs tors. theta energy: -15.994
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -128.234687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.234687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.886644 (E_RNA)
where:
Base-Base interactions energy: -68.895
where: short stacking energy: -27.053
Base-Backbone interact. energy: 0.116
local terms energy: -64.107589
where:
bonds (distance) C4'-P energy: -18.732
bonds (distance) P-C4' energy: -20.300
flat angles C4'-P-C4' energy: -15.977
flat angles P-C4'-P energy: -8.696
tors. eta vs tors. theta energy: -0.403
Dist. restrs. and SS energy: 4.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -131.166730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.166730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.789258 (E_RNA)
where:
Base-Base interactions energy: -91.428
where: short stacking energy: -31.438
Base-Backbone interact. energy: 1.476
local terms energy: -47.344034
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -10.570
flat angles C4'-P-C4' energy: -15.206
flat angles P-C4'-P energy: -0.616
tors. eta vs tors. theta energy: -6.866
Dist. restrs. and SS energy: 5.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -100.980302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.980302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.494840 (E_RNA)
where:
Base-Base interactions energy: -70.151
where: short stacking energy: -20.452
Base-Backbone interact. energy: -0.684
local terms energy: -36.659548
where:
bonds (distance) C4'-P energy: -6.403
bonds (distance) P-C4' energy: -16.078
flat angles C4'-P-C4' energy: -6.729
flat angles P-C4'-P energy: -7.683
tors. eta vs tors. theta energy: 0.233
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: 1, replica: 6
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -232.981287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.981287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.040550 (E_RNA)
where:
Base-Base interactions energy: -159.636
where: short stacking energy: -68.830
Base-Backbone interact. energy: -0.400
local terms energy: -74.099989
where:
bonds (distance) C4'-P energy: -18.049
bonds (distance) P-C4' energy: -16.071
flat angles C4'-P-C4' energy: -12.798
flat angles P-C4'-P energy: -10.408
tors. eta vs tors. theta energy: -16.775
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -209.829728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.829728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.027334 (E_RNA)
where:
Base-Base interactions energy: -145.815
where: short stacking energy: -65.392
Base-Backbone interact. energy: -0.221
local terms energy: -63.990884
where:
bonds (distance) C4'-P energy: -10.150
bonds (distance) P-C4' energy: -18.608
flat angles C4'-P-C4' energy: -8.824
flat angles P-C4'-P energy: -10.932
tors. eta vs tors. theta energy: -15.477
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -209.261439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.261439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.554635 (E_RNA)
where:
Base-Base interactions energy: -142.081
where: short stacking energy: -54.865
Base-Backbone interact. energy: -1.418
local terms energy: -66.055079
where:
bonds (distance) C4'-P energy: -11.374
bonds (distance) P-C4' energy: -13.029
flat angles C4'-P-C4' energy: -14.918
flat angles P-C4'-P energy: -11.586
tors. eta vs tors. theta energy: -15.150
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: 4, replica: 8
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -191.836636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.836636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.192674 (E_RNA)
where:
Base-Base interactions energy: -124.059
where: short stacking energy: -46.090
Base-Backbone interact. energy: -0.472
local terms energy: -67.661884
where:
bonds (distance) C4'-P energy: -10.071
bonds (distance) P-C4' energy: -16.336
flat angles C4'-P-C4' energy: -19.256
flat angles P-C4'-P energy: -11.437
tors. eta vs tors. theta energy: -10.561
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -177.122029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.122029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.355569 (E_RNA)
where:
Base-Base interactions energy: -103.802
where: short stacking energy: -31.399
Base-Backbone interact. energy: -1.323
local terms energy: -75.230091
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -13.771
flat angles P-C4'-P energy: -12.009
tors. eta vs tors. theta energy: -11.464
Dist. restrs. and SS energy: 3.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -133.888654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.888654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.566635 (E_RNA)
where:
Base-Base interactions energy: -88.966
where: short stacking energy: -38.552
Base-Backbone interact. energy: 0.478
local terms energy: -50.078778
where:
bonds (distance) C4'-P energy: -15.068
bonds (distance) P-C4' energy: -10.589
flat angles C4'-P-C4' energy: -14.324
flat angles P-C4'-P energy: -5.909
tors. eta vs tors. theta energy: -4.188
Dist. restrs. and SS energy: 4.678 (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: 1
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -131.358095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.358095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.520361 (E_RNA)
where:
Base-Base interactions energy: -97.749
where: short stacking energy: -26.395
Base-Backbone interact. energy: -0.497
local terms energy: -38.371983
where:
bonds (distance) C4'-P energy: -12.633
bonds (distance) P-C4' energy: -10.905
flat angles C4'-P-C4' energy: -8.053
flat angles P-C4'-P energy: -5.626
tors. eta vs tors. theta energy: -1.155
Dist. restrs. and SS energy: 5.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -100.179894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.179894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.316136 (E_RNA)
where:
Base-Base interactions energy: -62.083
where: short stacking energy: -27.366
Base-Backbone interact. energy: -0.439
local terms energy: -44.793735
where:
bonds (distance) C4'-P energy: -4.937
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -15.417
flat angles P-C4'-P energy: -3.469
tors. eta vs tors. theta energy: -3.155
Dist. restrs. and SS energy: 7.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -227.307538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.307538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.373888 (E_RNA)
where:
Base-Base interactions energy: -145.271
where: short stacking energy: -58.819
Base-Backbone interact. energy: -0.744
local terms energy: -81.359674
where:
bonds (distance) C4'-P energy: -13.229
bonds (distance) P-C4' energy: -19.954
flat angles C4'-P-C4' energy: -19.766
flat angles P-C4'-P energy: -14.055
tors. eta vs tors. theta energy: -14.355
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -221.216597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.216597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.396696 (E_RNA)
where:
Base-Base interactions energy: -145.545
where: short stacking energy: -63.707
Base-Backbone interact. energy: -0.268
local terms energy: -75.583099
where:
bonds (distance) C4'-P energy: -9.652
bonds (distance) P-C4' energy: -17.782
flat angles C4'-P-C4' energy: -17.007
flat angles P-C4'-P energy: -14.128
tors. eta vs tors. theta energy: -17.014
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: 5
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -201.890780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.890780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.519287 (E_RNA)
where:
Base-Base interactions energy: -128.669
where: short stacking energy: -47.465
Base-Backbone interact. energy: -1.113
local terms energy: -72.737217
where:
bonds (distance) C4'-P energy: -12.922
bonds (distance) P-C4' energy: -20.023
flat angles C4'-P-C4' energy: -17.997
flat angles P-C4'-P energy: -11.155
tors. eta vs tors. theta energy: -10.640
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -208.438562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.438562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.863447 (E_RNA)
where:
Base-Base interactions energy: -132.323
where: short stacking energy: -50.444
Base-Backbone interact. energy: -0.155
local terms energy: -76.385268
where:
bonds (distance) C4'-P energy: -14.965
bonds (distance) P-C4' energy: -16.307
flat angles C4'-P-C4' energy: -18.055
flat angles P-C4'-P energy: -13.299
tors. eta vs tors. theta energy: -13.760
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -177.213708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.213708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.643227 (E_RNA)
where:
Base-Base interactions energy: -115.410
where: short stacking energy: -41.563
Base-Backbone interact. energy: -0.965
local terms energy: -64.268314
where:
bonds (distance) C4'-P energy: -16.033
bonds (distance) P-C4' energy: -13.351
flat angles C4'-P-C4' energy: -10.487
flat angles P-C4'-P energy: -7.342
tors. eta vs tors. theta energy: -17.056
Dist. restrs. and SS energy: 3.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -138.956630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.956630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.737406 (E_RNA)
where:
Base-Base interactions energy: -88.949
where: short stacking energy: -36.768
Base-Backbone interact. energy: -0.648
local terms energy: -55.140173
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -17.084
flat angles C4'-P-C4' energy: -9.845
flat angles P-C4'-P energy: -2.888
tors. eta vs tors. theta energy: -8.236
Dist. restrs. and SS energy: 5.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -146.180143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.180143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.608974 (E_RNA)
where:
Base-Base interactions energy: -104.301
where: short stacking energy: -38.254
Base-Backbone interact. energy: -0.301
local terms energy: -46.209147
where:
bonds (distance) C4'-P energy: -9.629
bonds (distance) P-C4' energy: -10.522
flat angles C4'-P-C4' energy: -11.876
flat angles P-C4'-P energy: -10.843
tors. eta vs tors. theta energy: -3.339
Dist. restrs. and SS energy: 3.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -69.855176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -69.855176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.704553 (E_RNA)
where:
Base-Base interactions energy: -32.066
where: short stacking energy: -12.022
Base-Backbone interact. energy: -0.872
local terms energy: -46.766714
where:
bonds (distance) C4'-P energy: -15.508
bonds (distance) P-C4' energy: -17.214
flat angles C4'-P-C4' energy: -9.247
flat angles P-C4'-P energy: -7.457
tors. eta vs tors. theta energy: 2.659
Dist. restrs. and SS energy: 9.849 (S_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: 288
Temperature: 0.900000
Total energy: -226.066649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.066649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.098834 (E_RNA)
where:
Base-Base interactions energy: -151.635
where: short stacking energy: -65.686
Base-Backbone interact. energy: 0.729
local terms energy: -75.192787
where:
bonds (distance) C4'-P energy: -14.964
bonds (distance) P-C4' energy: -18.104
flat angles C4'-P-C4' energy: -17.610
flat angles P-C4'-P energy: -8.414
tors. eta vs tors. theta energy: -16.100
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: 6
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -213.640181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.640181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.488747 (E_RNA)
where:
Base-Base interactions energy: -146.088
where: short stacking energy: -57.455
Base-Backbone interact. energy: 0.583
local terms energy: -68.983103
where:
bonds (distance) C4'-P energy: -12.956
bonds (distance) P-C4' energy: -14.610
flat angles C4'-P-C4' energy: -16.157
flat angles P-C4'-P energy: -12.741
tors. eta vs tors. theta energy: -12.519
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -205.394438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.394438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.507992 (E_RNA)
where:
Base-Base interactions energy: -130.863
where: short stacking energy: -50.785
Base-Backbone interact. energy: -0.457
local terms energy: -75.188130
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -19.100
flat angles C4'-P-C4' energy: -15.798
flat angles P-C4'-P energy: -13.559
tors. eta vs tors. theta energy: -11.817
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -202.664006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.664006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.050058 (E_RNA)
where:
Base-Base interactions energy: -138.593
where: short stacking energy: -49.316
Base-Backbone interact. energy: -0.951
local terms energy: -65.505971
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -15.656
flat angles C4'-P-C4' energy: -13.912
flat angles P-C4'-P energy: -9.774
tors. eta vs tors. theta energy: -9.928
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -180.611259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.611259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.008374 (E_RNA)
where:
Base-Base interactions energy: -127.593
where: short stacking energy: -36.920
Base-Backbone interact. energy: 2.762
local terms energy: -56.178083
where:
bonds (distance) C4'-P energy: -16.810
bonds (distance) P-C4' energy: -12.007
flat angles C4'-P-C4' energy: -10.428
flat angles P-C4'-P energy: -10.721
tors. eta vs tors. theta energy: -6.212
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: 7
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -124.835208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.835208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.857795 (E_RNA)
where:
Base-Base interactions energy: -77.671
where: short stacking energy: -30.810
Base-Backbone interact. energy: -0.251
local terms energy: -54.935887
where:
bonds (distance) C4'-P energy: -16.712
bonds (distance) P-C4' energy: -14.629
flat angles C4'-P-C4' energy: -8.920
flat angles P-C4'-P energy: -7.378
tors. eta vs tors. theta energy: -7.298
Dist. restrs. and SS energy: 8.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -149.970619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.970619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.779783 (E_RNA)
where:
Base-Base interactions energy: -99.142
where: short stacking energy: -31.764
Base-Backbone interact. energy: 0.587
local terms energy: -56.840239
where:
bonds (distance) C4'-P energy: -14.911
bonds (distance) P-C4' energy: -14.896
flat angles C4'-P-C4' energy: -11.883
flat angles P-C4'-P energy: -8.449
tors. eta vs tors. theta energy: -6.702
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.615 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -85.505399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.505399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.703443 (E_RNA)
where:
Base-Base interactions energy: -44.009
where: short stacking energy: -20.013
Base-Backbone interact. energy: -1.068
local terms energy: -50.626459
where:
bonds (distance) C4'-P energy: -8.825
bonds (distance) P-C4' energy: -17.949
flat angles C4'-P-C4' energy: -7.597
flat angles P-C4'-P energy: -10.469
tors. eta vs tors. theta energy: -5.785
Dist. restrs. and SS energy: 10.198 (S_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: 289
Temperature: 0.900000
Total energy: -220.002407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.002407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.129979 (E_RNA)
where:
Base-Base interactions energy: -141.955
where: short stacking energy: -57.117
Base-Backbone interact. energy: -0.358
local terms energy: -77.817888
where:
bonds (distance) C4'-P energy: -14.223
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -14.772
flat angles P-C4'-P energy: -13.925
tors. eta vs tors. theta energy: -16.720
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -216.772168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.772168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.479641 (E_RNA)
where:
Base-Base interactions energy: -144.629
where: short stacking energy: -59.500
Base-Backbone interact. energy: 1.038
local terms energy: -74.680422
where:
bonds (distance) C4'-P energy: -14.768
bonds (distance) P-C4' energy: -18.230
flat angles C4'-P-C4' energy: -19.410
flat angles P-C4'-P energy: -9.310
tors. eta vs tors. theta energy: -12.962
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -211.594336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.594336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.091617 (E_RNA)
where:
Base-Base interactions energy: -146.113
where: short stacking energy: -61.558
Base-Backbone interact. energy: -0.350
local terms energy: -65.628885
where:
bonds (distance) C4'-P energy: -12.452
bonds (distance) P-C4' energy: -11.128
flat angles C4'-P-C4' energy: -15.427
flat angles P-C4'-P energy: -12.921
tors. eta vs tors. theta energy: -13.702
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: 5
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -200.335172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.335172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.637394 (E_RNA)
where:
Base-Base interactions energy: -130.397
where: short stacking energy: -52.343
Base-Backbone interact. energy: -1.662
local terms energy: -68.578888
where:
bonds (distance) C4'-P energy: -9.508
bonds (distance) P-C4' energy: -18.567
flat angles C4'-P-C4' energy: -15.129
flat angles P-C4'-P energy: -10.615
tors. eta vs tors. theta energy: -14.759
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: 5, replica: 3
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -182.993743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.993743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.319799 (E_RNA)
where:
Base-Base interactions energy: -122.235
where: short stacking energy: -43.302
Base-Backbone interact. energy: 1.551
local terms energy: -62.636068
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -17.611
flat angles C4'-P-C4' energy: -13.884
flat angles P-C4'-P energy: -6.466
tors. eta vs tors. theta energy: -7.828
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -137.233248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.233248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.620855 (E_RNA)
where:
Base-Base interactions energy: -97.907
where: short stacking energy: -34.299
Base-Backbone interact. energy: 1.649
local terms energy: -49.919662
where:
bonds (distance) C4'-P energy: -12.878
bonds (distance) P-C4' energy: -8.405
flat angles C4'-P-C4' energy: -17.284
flat angles P-C4'-P energy: -10.396
tors. eta vs tors. theta energy: -0.957
Dist. restrs. and SS energy: 6.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -125.112121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.112121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.223924 (E_RNA)
where:
Base-Base interactions energy: -70.502
where: short stacking energy: -34.888
Base-Backbone interact. energy: 0.584
local terms energy: -62.305908
where:
bonds (distance) C4'-P energy: -17.876
bonds (distance) P-C4' energy: -14.526
flat angles C4'-P-C4' energy: -9.924
flat angles P-C4'-P energy: -6.559
tors. eta vs tors. theta energy: -13.420
Dist. restrs. and SS energy: 7.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -83.732432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.732432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.346563 (E_RNA)
where:
Base-Base interactions energy: -41.490
where: short stacking energy: -20.534
Base-Backbone interact. energy: 0.023
local terms energy: -51.879739
where:
bonds (distance) C4'-P energy: -17.887
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -11.182
flat angles P-C4'-P energy: -5.037
tors. eta vs tors. theta energy: -3.871
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: 2
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -229.022140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.022140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.176752 (E_RNA)
where:
Base-Base interactions energy: -155.053
where: short stacking energy: -66.170
Base-Backbone interact. energy: -0.538
local terms energy: -73.585113
where:
bonds (distance) C4'-P energy: -11.319
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -15.120
flat angles P-C4'-P energy: -12.326
tors. eta vs tors. theta energy: -18.062
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: 8
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -216.418320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.418320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.608746 (E_RNA)
where:
Base-Base interactions energy: -141.808
where: short stacking energy: -54.382
Base-Backbone interact. energy: -0.224
local terms energy: -74.577497
where:
bonds (distance) C4'-P energy: -16.900
bonds (distance) P-C4' energy: -17.984
flat angles C4'-P-C4' energy: -18.659
flat angles P-C4'-P energy: -11.253
tors. eta vs tors. theta energy: -9.782
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -201.867039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.867039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.270509 (E_RNA)
where:
Base-Base interactions energy: -123.235
where: short stacking energy: -46.591
Base-Backbone interact. energy: 0.309
local terms energy: -79.343873
where:
bonds (distance) C4'-P energy: -17.726
bonds (distance) P-C4' energy: -16.535
flat angles C4'-P-C4' energy: -20.510
flat angles P-C4'-P energy: -12.797
tors. eta vs tors. theta energy: -11.776
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -209.121539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.121539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.180757 (E_RNA)
where:
Base-Base interactions energy: -141.298
where: short stacking energy: -58.688
Base-Backbone interact. energy: 0.570
local terms energy: -69.803731
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -17.343
flat angles C4'-P-C4' energy: -18.085
flat angles P-C4'-P energy: -3.930
tors. eta vs tors. theta energy: -16.845
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -146.640816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.640816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.039312 (E_RNA)
where:
Base-Base interactions energy: -96.527
where: short stacking energy: -37.053
Base-Backbone interact. energy: -0.078
local terms energy: -63.965345
where:
bonds (distance) C4'-P energy: -18.106
bonds (distance) P-C4' energy: -17.862
flat angles C4'-P-C4' energy: -13.370
flat angles P-C4'-P energy: -11.933
tors. eta vs tors. theta energy: -2.694
Dist. restrs. and SS energy: 8.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.531 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -168.868690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.868690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.694072 (E_RNA)
where:
Base-Base interactions energy: -110.991
where: short stacking energy: -33.615
Base-Backbone interact. energy: -2.064
local terms energy: -57.639517
where:
bonds (distance) C4'-P energy: -14.608
bonds (distance) P-C4' energy: -10.315
flat angles C4'-P-C4' energy: -13.533
flat angles P-C4'-P energy: -10.060
tors. eta vs tors. theta energy: -9.124
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -113.001478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.001478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.732360 (E_RNA)
where:
Base-Base interactions energy: -78.974
where: short stacking energy: -24.628
Base-Backbone interact. energy: -0.549
local terms energy: -43.209393
where:
bonds (distance) C4'-P energy: -13.584
bonds (distance) P-C4' energy: -15.522
flat angles C4'-P-C4' energy: -11.448
flat angles P-C4'-P energy: -1.559
tors. eta vs tors. theta energy: -1.096
Dist. restrs. and SS energy: 9.731 (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: 4
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -77.557013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.557013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.591081 (E_RNA)
where:
Base-Base interactions energy: -59.539
where: short stacking energy: -14.824
Base-Backbone interact. energy: 0.781
local terms energy: -28.833835
where:
bonds (distance) C4'-P energy: -10.861
bonds (distance) P-C4' energy: -4.680
flat angles C4'-P-C4' energy: -13.014
flat angles P-C4'-P energy: -5.574
tors. eta vs tors. theta energy: 5.296
Dist. restrs. and SS energy: 10.034 (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: 2
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -228.686767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.686767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.862579 (E_RNA)
where:
Base-Base interactions energy: -148.641
where: short stacking energy: -65.729
Base-Backbone interact. energy: -0.293
local terms energy: -79.929157
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -15.022
flat angles P-C4'-P energy: -14.705
tors. eta vs tors. theta energy: -14.623
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: 2, replica: 8
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -217.381717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.381717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.830761 (E_RNA)
where:
Base-Base interactions energy: -133.851
where: short stacking energy: -53.146
Base-Backbone interact. energy: -0.464
local terms energy: -83.516196
where:
bonds (distance) C4'-P energy: -18.453
bonds (distance) P-C4' energy: -20.147
flat angles C4'-P-C4' energy: -17.423
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -14.646
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -204.676429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.676429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.624578 (E_RNA)
where:
Base-Base interactions energy: -129.824
where: short stacking energy: -52.984
Base-Backbone interact. energy: -0.734
local terms energy: -75.066078
where:
bonds (distance) C4'-P energy: -14.471
bonds (distance) P-C4' energy: -16.508
flat angles C4'-P-C4' energy: -17.628
flat angles P-C4'-P energy: -13.430
tors. eta vs tors. theta energy: -13.030
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -206.689981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.689981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.695651 (E_RNA)
where:
Base-Base interactions energy: -137.776
where: short stacking energy: -54.081
Base-Backbone interact. energy: -0.067
local terms energy: -68.852582
where:
bonds (distance) C4'-P energy: -13.892
bonds (distance) P-C4' energy: -15.384
flat angles C4'-P-C4' energy: -16.709
flat angles P-C4'-P energy: -8.037
tors. eta vs tors. theta energy: -14.830
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -150.543998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.543998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.259000 (E_RNA)
where:
Base-Base interactions energy: -101.714
where: short stacking energy: -36.666
Base-Backbone interact. energy: -0.286
local terms energy: -55.380257
where:
bonds (distance) C4'-P energy: -14.280
bonds (distance) P-C4' energy: -15.078
flat angles C4'-P-C4' energy: -10.892
flat angles P-C4'-P energy: -7.774
tors. eta vs tors. theta energy: -7.356
Dist. restrs. and SS energy: 6.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -128.921832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.921832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.823790 (E_RNA)
where:
Base-Base interactions energy: -89.571
where: short stacking energy: -32.381
Base-Backbone interact. energy: -0.555
local terms energy: -45.697531
where:
bonds (distance) C4'-P energy: -14.223
bonds (distance) P-C4' energy: -10.060
flat angles C4'-P-C4' energy: -11.476
flat angles P-C4'-P energy: -7.425
tors. eta vs tors. theta energy: -2.513
Dist. restrs. and SS energy: 6.902 (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: 291
Temperature: 1.285714
Total energy: -165.795088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.795088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.684707 (E_RNA)
where:
Base-Base interactions energy: -106.564
where: short stacking energy: -41.226
Base-Backbone interact. energy: 0.307
local terms energy: -60.427711
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -13.154
flat angles C4'-P-C4' energy: -11.200
flat angles P-C4'-P energy: -11.817
tors. eta vs tors. theta energy: -6.920
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -92.378727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.378727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.663400 (E_RNA)
where:
Base-Base interactions energy: -54.483
where: short stacking energy: -22.843
Base-Backbone interact. energy: -0.450
local terms energy: -46.730493
where:
bonds (distance) C4'-P energy: -14.152
bonds (distance) P-C4' energy: -14.677
flat angles C4'-P-C4' energy: -11.131
flat angles P-C4'-P energy: -3.632
tors. eta vs tors. theta energy: -3.139
Dist. restrs. and SS energy: 9.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -221.244892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.244892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.436975 (E_RNA)
where:
Base-Base interactions energy: -139.509
where: short stacking energy: -56.843
Base-Backbone interact. energy: -0.300
local terms energy: -81.627263
where:
bonds (distance) C4'-P energy: -15.744
bonds (distance) P-C4' energy: -18.328
flat angles C4'-P-C4' energy: -17.576
flat angles P-C4'-P energy: -12.601
tors. eta vs tors. theta energy: -17.378
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: 2
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -225.854164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.854164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.914896 (E_RNA)
where:
Base-Base interactions energy: -150.235
where: short stacking energy: -60.673
Base-Backbone interact. energy: -0.449
local terms energy: -75.441634
where:
bonds (distance) C4'-P energy: -15.373
bonds (distance) P-C4' energy: -17.128
flat angles C4'-P-C4' energy: -16.333
flat angles P-C4'-P energy: -11.835
tors. eta vs tors. theta energy: -14.773
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -208.764272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.764272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.819247 (E_RNA)
where:
Base-Base interactions energy: -141.712
where: short stacking energy: -55.819
Base-Backbone interact. energy: -0.163
local terms energy: -66.944103
where:
bonds (distance) C4'-P energy: -12.915
bonds (distance) P-C4' energy: -15.684
flat angles C4'-P-C4' energy: -15.693
flat angles P-C4'-P energy: -8.611
tors. eta vs tors. theta energy: -14.041
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: 5
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -209.632741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.632741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.680290 (E_RNA)
where:
Base-Base interactions energy: -134.242
where: short stacking energy: -45.271
Base-Backbone interact. energy: 0.040
local terms energy: -75.478304
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -15.759
flat angles P-C4'-P energy: -13.508
tors. eta vs tors. theta energy: -12.447
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -147.659912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.659912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.144397 (E_RNA)
where:
Base-Base interactions energy: -98.836
where: short stacking energy: -32.007
Base-Backbone interact. energy: -0.229
local terms energy: -56.060535
where:
bonds (distance) C4'-P energy: -12.316
bonds (distance) P-C4' energy: -13.512
flat angles C4'-P-C4' energy: -11.852
flat angles P-C4'-P energy: -9.518
tors. eta vs tors. theta energy: -8.862
Dist. restrs. and SS energy: 4.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.981 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -129.090399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.090399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.691675 (E_RNA)
where:
Base-Base interactions energy: -82.073
where: short stacking energy: -41.522
Base-Backbone interact. energy: -0.047
local terms energy: -58.571434
where:
bonds (distance) C4'-P energy: -11.713
bonds (distance) P-C4' energy: -15.613
flat angles C4'-P-C4' energy: -15.213
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: -4.276
Dist. restrs. and SS energy: 11.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -166.350267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.350267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.789592 (E_RNA)
where:
Base-Base interactions energy: -114.516
where: short stacking energy: -41.560
Base-Backbone interact. energy: -0.561
local terms energy: -52.713145
where:
bonds (distance) C4'-P energy: -8.000
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -14.317
flat angles P-C4'-P energy: -1.695
tors. eta vs tors. theta energy: -9.874
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -84.082452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.082452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.374236 (E_RNA)
where:
Base-Base interactions energy: -52.267
where: short stacking energy: -19.739
Base-Backbone interact. energy: -0.139
local terms energy: -46.968252
where:
bonds (distance) C4'-P energy: -12.118
bonds (distance) P-C4' energy: -14.538
flat angles C4'-P-C4' energy: -15.333
flat angles P-C4'-P energy: -1.450
tors. eta vs tors. theta energy: -3.529
Dist. restrs. and SS energy: 15.292 (S_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: 293
Temperature: 0.900000
Total energy: -221.473164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.473164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.670218 (E_RNA)
where:
Base-Base interactions energy: -138.410
where: short stacking energy: -57.658
Base-Backbone interact. energy: -0.157
local terms energy: -83.610479
where:
bonds (distance) C4'-P energy: -17.751
bonds (distance) P-C4' energy: -18.174
flat angles C4'-P-C4' energy: -18.192
flat angles P-C4'-P energy: -11.976
tors. eta vs tors. theta energy: -17.518
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -218.773204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.773204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.030626 (E_RNA)
where:
Base-Base interactions energy: -144.162
where: short stacking energy: -60.787
Base-Backbone interact. energy: -0.255
local terms energy: -74.875733
where:
bonds (distance) C4'-P energy: -12.012
bonds (distance) P-C4' energy: -18.985
flat angles C4'-P-C4' energy: -15.796
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -17.672
Dist. restrs. and SS energy: 0.257 (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: 2
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -208.914738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.914738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.139350 (E_RNA)
where:
Base-Base interactions energy: -138.588
where: short stacking energy: -54.877
Base-Backbone interact. energy: 0.151
local terms energy: -70.936400
where:
bonds (distance) C4'-P energy: -15.373
bonds (distance) P-C4' energy: -15.494
flat angles C4'-P-C4' energy: -11.467
flat angles P-C4'-P energy: -13.113
tors. eta vs tors. theta energy: -15.488
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -204.459628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.459628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.707965 (E_RNA)
where:
Base-Base interactions energy: -134.190
where: short stacking energy: -47.331
Base-Backbone interact. energy: -1.100
local terms energy: -70.029428
where:
bonds (distance) C4'-P energy: -18.231
bonds (distance) P-C4' energy: -13.751
flat angles C4'-P-C4' energy: -13.841
flat angles P-C4'-P energy: -11.794
tors. eta vs tors. theta energy: -12.412
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -163.811985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.811985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.836833 (E_RNA)
where:
Base-Base interactions energy: -102.886
where: short stacking energy: -31.615
Base-Backbone interact. energy: -0.184
local terms energy: -67.734029
where:
bonds (distance) C4'-P energy: -16.210
bonds (distance) P-C4' energy: -17.651
flat angles C4'-P-C4' energy: -13.274
flat angles P-C4'-P energy: -10.933
tors. eta vs tors. theta energy: -9.667
Dist. restrs. and SS energy: 5.025 (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: 293
Temperature: 1.221429
Total energy: -178.992673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.992673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.633180 (E_RNA)
where:
Base-Base interactions energy: -124.118
where: short stacking energy: -49.941
Base-Backbone interact. energy: 1.159
local terms energy: -59.674491
where:
bonds (distance) C4'-P energy: -14.410
bonds (distance) P-C4' energy: -12.353
flat angles C4'-P-C4' energy: -9.781
flat angles P-C4'-P energy: -11.148
tors. eta vs tors. theta energy: -11.982
Dist. restrs. and SS energy: 3.641 (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: 7
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -114.553161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.553161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.745804 (E_RNA)
where:
Base-Base interactions energy: -73.490
where: short stacking energy: -30.159
Base-Backbone interact. energy: -0.772
local terms energy: -44.483739
where:
bonds (distance) C4'-P energy: -14.340
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -3.066
flat angles P-C4'-P energy: -7.969
tors. eta vs tors. theta energy: 1.979
Dist. restrs. and SS energy: 4.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -81.025869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.025869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.431011 (E_RNA)
where:
Base-Base interactions energy: -46.626
where: short stacking energy: -8.702
Base-Backbone interact. energy: 4.984
local terms energy: -43.788946
where:
bonds (distance) C4'-P energy: -14.929
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -10.284
flat angles P-C4'-P energy: -5.423
tors. eta vs tors. theta energy: 4.635
Dist. restrs. and SS energy: 4.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -237.399483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.399483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.510763 (E_RNA)
where:
Base-Base interactions energy: -155.511
where: short stacking energy: -68.260
Base-Backbone interact. energy: -0.381
local terms energy: -81.618183
where:
bonds (distance) C4'-P energy: -13.694
bonds (distance) P-C4' energy: -17.461
flat angles C4'-P-C4' energy: -18.269
flat angles P-C4'-P energy: -10.927
tors. eta vs tors. theta energy: -21.267
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: 294
Temperature: 0.964286
Total energy: -218.229102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.229102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.332032 (E_RNA)
where:
Base-Base interactions energy: -143.950
where: short stacking energy: -62.013
Base-Backbone interact. energy: -0.221
local terms energy: -74.605096
where:
bonds (distance) C4'-P energy: -16.572
bonds (distance) P-C4' energy: -16.546
flat angles C4'-P-C4' energy: -17.260
flat angles P-C4'-P energy: -8.919
tors. eta vs tors. theta energy: -15.308
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -206.240609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.240609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.688267 (E_RNA)
where:
Base-Base interactions energy: -137.860
where: short stacking energy: -54.521
Base-Backbone interact. energy: -2.401
local terms energy: -66.427170
where:
bonds (distance) C4'-P energy: -11.045
bonds (distance) P-C4' energy: -16.284
flat angles C4'-P-C4' energy: -14.535
flat angles P-C4'-P energy: -12.942
tors. eta vs tors. theta energy: -11.621
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: 4, replica: 2
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -214.944661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.944661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.829246 (E_RNA)
where:
Base-Base interactions energy: -141.710
where: short stacking energy: -62.693
Base-Backbone interact. energy: -0.867
local terms energy: -73.837577
where:
bonds (distance) C4'-P energy: -13.473
bonds (distance) P-C4' energy: -15.880
flat angles C4'-P-C4' energy: -16.839
flat angles P-C4'-P energy: -14.500
tors. eta vs tors. theta energy: -13.146
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -203.900023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.900023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.338156 (E_RNA)
where:
Base-Base interactions energy: -132.102
where: short stacking energy: -51.637
Base-Backbone interact. energy: 0.543
local terms energy: -72.778711
where:
bonds (distance) C4'-P energy: -17.174
bonds (distance) P-C4' energy: -13.662
flat angles C4'-P-C4' energy: -15.859
flat angles P-C4'-P energy: -12.165
tors. eta vs tors. theta energy: -13.918
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -128.627030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.627030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.104241 (E_RNA)
where:
Base-Base interactions energy: -93.651
where: short stacking energy: -32.565
Base-Backbone interact. energy: -0.483
local terms energy: -40.408548
where:
bonds (distance) C4'-P energy: -10.108
bonds (distance) P-C4' energy: -13.557
flat angles C4'-P-C4' energy: -4.844
flat angles P-C4'-P energy: -8.443
tors. eta vs tors. theta energy: -3.457
Dist. restrs. and SS energy: 5.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -93.580336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.580336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.016594 (E_RNA)
where:
Base-Base interactions energy: -62.419
where: short stacking energy: -10.737
Base-Backbone interact. energy: 0.231
local terms energy: -36.828742
where:
bonds (distance) C4'-P energy: -12.928
bonds (distance) P-C4' energy: -13.830
flat angles C4'-P-C4' energy: -6.279
flat angles P-C4'-P energy: -3.894
tors. eta vs tors. theta energy: 0.101
Dist. restrs. and SS energy: 5.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -89.363942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.363942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.476304 (E_RNA)
where:
Base-Base interactions energy: -54.194
where: short stacking energy: -21.544
Base-Backbone interact. energy: 0.875
local terms energy: -42.391671
where:
bonds (distance) C4'-P energy: -11.532
bonds (distance) P-C4' energy: -13.332
flat angles C4'-P-C4' energy: -12.795
flat angles P-C4'-P energy: -6.006
tors. eta vs tors. theta energy: 1.273
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -236.423565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.423565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.654791 (E_RNA)
where:
Base-Base interactions energy: -154.154
where: short stacking energy: -68.324
Base-Backbone interact. energy: 0.605
local terms energy: -83.106325
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -18.530
flat angles C4'-P-C4' energy: -18.743
flat angles P-C4'-P energy: -11.502
tors. eta vs tors. theta energy: -17.733
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: 5
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -222.028935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.028935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.156252 (E_RNA)
where:
Base-Base interactions energy: -141.482
where: short stacking energy: -58.849
Base-Backbone interact. energy: -0.449
local terms energy: -80.373871
where:
bonds (distance) C4'-P energy: -17.924
bonds (distance) P-C4' energy: -15.797
flat angles C4'-P-C4' energy: -18.468
flat angles P-C4'-P energy: -12.588
tors. eta vs tors. theta energy: -15.596
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -208.310808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.310808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.693573 (E_RNA)
where:
Base-Base interactions energy: -138.916
where: short stacking energy: -56.053
Base-Backbone interact. energy: -0.253
local terms energy: -70.178036
where:
bonds (distance) C4'-P energy: -14.241
bonds (distance) P-C4' energy: -14.786
flat angles C4'-P-C4' energy: -16.273
flat angles P-C4'-P energy: -8.689
tors. eta vs tors. theta energy: -16.189
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -202.771832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.771832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.991209 (E_RNA)
where:
Base-Base interactions energy: -135.784
where: short stacking energy: -54.336
Base-Backbone interact. energy: -0.230
local terms energy: -66.977287
where:
bonds (distance) C4'-P energy: -10.795
bonds (distance) P-C4' energy: -18.496
flat angles C4'-P-C4' energy: -17.910
flat angles P-C4'-P energy: -10.868
tors. eta vs tors. theta energy: -8.909
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -190.990424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.990424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.271108 (E_RNA)
where:
Base-Base interactions energy: -123.854
where: short stacking energy: -49.563
Base-Backbone interact. energy: -1.255
local terms energy: -67.161779
where:
bonds (distance) C4'-P energy: -13.163
bonds (distance) P-C4' energy: -15.458
flat angles C4'-P-C4' energy: -16.919
flat angles P-C4'-P energy: -10.036
tors. eta vs tors. theta energy: -11.585
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -130.044797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.044797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.214782 (E_RNA)
where:
Base-Base interactions energy: -81.975
where: short stacking energy: -26.247
Base-Backbone interact. energy: -0.205
local terms energy: -56.607840
where:
bonds (distance) C4'-P energy: -12.872
bonds (distance) P-C4' energy: -15.514
flat angles C4'-P-C4' energy: -14.319
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: -3.662
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.573 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -93.695657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.695657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.120121 (E_RNA)
where:
Base-Base interactions energy: -47.699
where: short stacking energy: -16.730
Base-Backbone interact. energy: -0.021
local terms energy: -60.367806
where:
bonds (distance) C4'-P energy: -16.377
bonds (distance) P-C4' energy: -14.980
flat angles C4'-P-C4' energy: -18.283
flat angles P-C4'-P energy: -7.303
tors. eta vs tors. theta energy: -3.425
Dist. restrs. and SS energy: 13.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -82.335398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.335398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.457177 (E_RNA)
where:
Base-Base interactions energy: -48.445
where: short stacking energy: -20.917
Base-Backbone interact. energy: 0.161
local terms energy: -47.121932
where:
bonds (distance) C4'-P energy: -13.532
bonds (distance) P-C4' energy: -15.283
flat angles C4'-P-C4' energy: -6.236
flat angles P-C4'-P energy: -10.929
tors. eta vs tors. theta energy: -1.142
Dist. restrs. and SS energy: 12.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -236.921016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.921016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.316206 (E_RNA)
where:
Base-Base interactions energy: -150.907
where: short stacking energy: -64.734
Base-Backbone interact. energy: -0.371
local terms energy: -86.037952
where:
bonds (distance) C4'-P energy: -16.443
bonds (distance) P-C4' energy: -16.942
flat angles C4'-P-C4' energy: -19.229
flat angles P-C4'-P energy: -14.082
tors. eta vs tors. theta energy: -19.343
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: 5
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -207.177724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.177724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.313915 (E_RNA)
where:
Base-Base interactions energy: -134.872
where: short stacking energy: -54.981
Base-Backbone interact. energy: -1.183
local terms energy: -71.259354
where:
bonds (distance) C4'-P energy: -14.968
bonds (distance) P-C4' energy: -13.868
flat angles C4'-P-C4' energy: -17.721
flat angles P-C4'-P energy: -13.691
tors. eta vs tors. theta energy: -11.012
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: 8
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -205.254788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.254788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.586141 (E_RNA)
where:
Base-Base interactions energy: -135.051
where: short stacking energy: -53.818
Base-Backbone interact. energy: -0.216
local terms energy: -70.717161
where:
bonds (distance) C4'-P energy: -12.459
bonds (distance) P-C4' energy: -19.232
flat angles C4'-P-C4' energy: -14.903
flat angles P-C4'-P energy: -10.614
tors. eta vs tors. theta energy: -13.509
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -209.210955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.210955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.453577 (E_RNA)
where:
Base-Base interactions energy: -135.810
where: short stacking energy: -56.314
Base-Backbone interact. energy: -0.283
local terms energy: -73.361031
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -15.346
flat angles P-C4'-P energy: -8.705
tors. eta vs tors. theta energy: -15.919
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -189.464797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.464797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.634136 (E_RNA)
where:
Base-Base interactions energy: -125.305
where: short stacking energy: -49.272
Base-Backbone interact. energy: 0.529
local terms energy: -65.858742
where:
bonds (distance) C4'-P energy: -16.358
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -16.142
flat angles P-C4'-P energy: -10.439
tors. eta vs tors. theta energy: -5.693
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: 6, replica: 1
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -141.240568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.240568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.973183 (E_RNA)
where:
Base-Base interactions energy: -92.240
where: short stacking energy: -31.479
Base-Backbone interact. energy: -0.375
local terms energy: -52.451212
where:
bonds (distance) C4'-P energy: -17.746
bonds (distance) P-C4' energy: -10.035
flat angles C4'-P-C4' energy: -10.396
flat angles P-C4'-P energy: -12.124
tors. eta vs tors. theta energy: -2.150
Dist. restrs. and SS energy: 3.733 (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: 7
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -130.622978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.622978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.877621 (E_RNA)
where:
Base-Base interactions energy: -83.364
where: short stacking energy: -26.987
Base-Backbone interact. energy: -0.061
local terms energy: -49.400530
where:
bonds (distance) C4'-P energy: -15.034
bonds (distance) P-C4' energy: -17.995
flat angles C4'-P-C4' energy: -11.008
flat angles P-C4'-P energy: -1.037
tors. eta vs tors. theta energy: -4.326
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -75.255135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.255135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.323701 (E_RNA)
where:
Base-Base interactions energy: -50.094
where: short stacking energy: -33.170
Base-Backbone interact. energy: -0.403
local terms energy: -38.827128
where:
bonds (distance) C4'-P energy: -9.417
bonds (distance) P-C4' energy: -9.221
flat angles C4'-P-C4' energy: -12.035
flat angles P-C4'-P energy: -8.458
tors. eta vs tors. theta energy: 0.305
Dist. restrs. and SS energy: 14.069 (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: 6
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -221.662890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.662890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.785257 (E_RNA)
where:
Base-Base interactions energy: -144.157
where: short stacking energy: -59.325
Base-Backbone interact. energy: -0.360
local terms energy: -77.297722
where:
bonds (distance) C4'-P energy: -17.434
bonds (distance) P-C4' energy: -16.223
flat angles C4'-P-C4' energy: -11.534
flat angles P-C4'-P energy: -13.583
tors. eta vs tors. theta energy: -18.525
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -201.882541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.882541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.818135 (E_RNA)
where:
Base-Base interactions energy: -128.310
where: short stacking energy: -46.221
Base-Backbone interact. energy: -0.771
local terms energy: -75.015926
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -18.963
flat angles C4'-P-C4' energy: -14.108
flat angles P-C4'-P energy: -10.266
tors. eta vs tors. theta energy: -14.661
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -203.262032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.262032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.835733 (E_RNA)
where:
Base-Base interactions energy: -135.856
where: short stacking energy: -48.489
Base-Backbone interact. energy: -1.509
local terms energy: -66.470083
where:
bonds (distance) C4'-P energy: -12.635
bonds (distance) P-C4' energy: -15.419
flat angles C4'-P-C4' energy: -15.725
flat angles P-C4'-P energy: -11.810
tors. eta vs tors. theta energy: -10.881
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -204.338996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.338996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.188972 (E_RNA)
where:
Base-Base interactions energy: -132.901
where: short stacking energy: -48.972
Base-Backbone interact. energy: -0.782
local terms energy: -71.506352
where:
bonds (distance) C4'-P energy: -13.155
bonds (distance) P-C4' energy: -15.192
flat angles C4'-P-C4' energy: -16.401
flat angles P-C4'-P energy: -11.891
tors. eta vs tors. theta energy: -14.868
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: 5, replica: 2
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -203.068537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.068537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.302812 (E_RNA)
where:
Base-Base interactions energy: -147.029
where: short stacking energy: -65.452
Base-Backbone interact. energy: -0.001
local terms energy: -56.273542
where:
bonds (distance) C4'-P energy: -12.476
bonds (distance) P-C4' energy: -12.913
flat angles C4'-P-C4' energy: -11.026
flat angles P-C4'-P energy: -9.628
tors. eta vs tors. theta energy: -10.231
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: 6, replica: 1
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -154.895635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.895635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.371056 (E_RNA)
where:
Base-Base interactions energy: -97.644
where: short stacking energy: -41.571
Base-Backbone interact. energy: -0.471
local terms energy: -62.511997
where:
bonds (distance) C4'-P energy: -13.373
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -13.210
flat angles P-C4'-P energy: -9.421
tors. eta vs tors. theta energy: -8.329
Dist. restrs. and SS energy: 4.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -133.079940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.079940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.742249 (E_RNA)
where:
Base-Base interactions energy: -85.836
where: short stacking energy: -23.890
Base-Backbone interact. energy: 0.228
local terms energy: -52.133401
where:
bonds (distance) C4'-P energy: -17.320
bonds (distance) P-C4' energy: -10.885
flat angles C4'-P-C4' energy: -13.538
flat angles P-C4'-P energy: -12.278
tors. eta vs tors. theta energy: 1.888
Dist. restrs. and SS energy: 4.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -61.313480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -61.313480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.390258 (E_RNA)
where:
Base-Base interactions energy: -29.651
where: short stacking energy: -9.131
Base-Backbone interact. energy: 0.025
local terms energy: -51.765076
where:
bonds (distance) C4'-P energy: -16.045
bonds (distance) P-C4' energy: -11.485
flat angles C4'-P-C4' energy: -14.697
flat angles P-C4'-P energy: -12.294
tors. eta vs tors. theta energy: 2.755
Dist. restrs. and SS energy: 20.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -210.219999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.219999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.210152 (E_RNA)
where:
Base-Base interactions energy: -132.173
where: short stacking energy: -48.642
Base-Backbone interact. energy: -0.274
local terms energy: -79.376647
where:
bonds (distance) C4'-P energy: -18.508
bonds (distance) P-C4' energy: -17.950
flat angles C4'-P-C4' energy: -12.335
flat angles P-C4'-P energy: -15.356
tors. eta vs tors. theta energy: -15.229
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -223.999971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.999971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.000297 (E_RNA)
where:
Base-Base interactions energy: -140.521
where: short stacking energy: -55.938
Base-Backbone interact. energy: -0.196
local terms energy: -83.283730
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -14.762
flat angles C4'-P-C4' energy: -16.721
flat angles P-C4'-P energy: -16.212
tors. eta vs tors. theta energy: -18.708
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: 298
Temperature: 1.028571
Total energy: -192.104554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.104554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.083770 (E_RNA)
where:
Base-Base interactions energy: -128.889
where: short stacking energy: -46.674
Base-Backbone interact. energy: 3.070
local terms energy: -67.265058
where:
bonds (distance) C4'-P energy: -13.271
bonds (distance) P-C4' energy: -18.254
flat angles C4'-P-C4' energy: -11.344
flat angles P-C4'-P energy: -12.838
tors. eta vs tors. theta energy: -11.558
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -196.523551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.523551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.814102 (E_RNA)
where:
Base-Base interactions energy: -133.304
where: short stacking energy: -52.981
Base-Backbone interact. energy: -1.162
local terms energy: -62.348464
where:
bonds (distance) C4'-P energy: -8.664
bonds (distance) P-C4' energy: -11.681
flat angles C4'-P-C4' energy: -16.170
flat angles P-C4'-P energy: -14.456
tors. eta vs tors. theta energy: -11.377
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -194.892385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.892385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.152724 (E_RNA)
where:
Base-Base interactions energy: -132.605
where: short stacking energy: -57.465
Base-Backbone interact. energy: -0.646
local terms energy: -61.902228
where:
bonds (distance) C4'-P energy: -11.305
bonds (distance) P-C4' energy: -20.203
flat angles C4'-P-C4' energy: -7.457
flat angles P-C4'-P energy: -12.682
tors. eta vs tors. theta energy: -10.255
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: 1
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -149.178654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.178654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.474913 (E_RNA)
where:
Base-Base interactions energy: -97.727
where: short stacking energy: -35.996
Base-Backbone interact. energy: 0.557
local terms energy: -57.649949
where:
bonds (distance) C4'-P energy: -15.088
bonds (distance) P-C4' energy: -15.455
flat angles C4'-P-C4' energy: -11.302
flat angles P-C4'-P energy: -5.338
tors. eta vs tors. theta energy: -10.467
Dist. restrs. and SS energy: 4.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -119.774714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.774714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.249001 (E_RNA)
where:
Base-Base interactions energy: -66.707
where: short stacking energy: -34.076
Base-Backbone interact. energy: -0.161
local terms energy: -67.380705
where:
bonds (distance) C4'-P energy: -15.499
bonds (distance) P-C4' energy: -19.372
flat angles C4'-P-C4' energy: -12.556
flat angles P-C4'-P energy: -7.940
tors. eta vs tors. theta energy: -12.013
Dist. restrs. and SS energy: 14.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -89.470237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.470237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.490997 (E_RNA)
where:
Base-Base interactions energy: -58.093
where: short stacking energy: -23.114
Base-Backbone interact. energy: -0.124
local terms energy: -45.931683
where:
bonds (distance) C4'-P energy: -11.987
bonds (distance) P-C4' energy: -17.210
flat angles C4'-P-C4' energy: -6.357
flat angles P-C4'-P energy: -7.508
tors. eta vs tors. theta energy: -2.870
Dist. restrs. and SS energy: 14.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -214.960129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.960129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.067398 (E_RNA)
where:
Base-Base interactions energy: -138.238
where: short stacking energy: -55.662
Base-Backbone interact. energy: 1.114
local terms energy: -77.943111
where:
bonds (distance) C4'-P energy: -17.180
bonds (distance) P-C4' energy: -17.279
flat angles C4'-P-C4' energy: -17.373
flat angles P-C4'-P energy: -10.782
tors. eta vs tors. theta energy: -15.329
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -203.892645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.892645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.166498 (E_RNA)
where:
Base-Base interactions energy: -126.486
where: short stacking energy: -47.808
Base-Backbone interact. energy: -0.707
local terms energy: -76.974059
where:
bonds (distance) C4'-P energy: -15.962
bonds (distance) P-C4' energy: -17.821
flat angles C4'-P-C4' energy: -17.458
flat angles P-C4'-P energy: -10.943
tors. eta vs tors. theta energy: -14.791
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: 299
Temperature: 1.028571
Total energy: -210.908358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.908358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.967024 (E_RNA)
where:
Base-Base interactions energy: -138.453
where: short stacking energy: -56.905
Base-Backbone interact. energy: -0.327
local terms energy: -72.186522
where:
bonds (distance) C4'-P energy: -13.135
bonds (distance) P-C4' energy: -18.788
flat angles C4'-P-C4' energy: -14.889
flat angles P-C4'-P energy: -11.828
tors. eta vs tors. theta energy: -13.547
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -190.481579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.481579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.988733 (E_RNA)
where:
Base-Base interactions energy: -127.056
where: short stacking energy: -45.133
Base-Backbone interact. energy: 0.513
local terms energy: -64.445879
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -15.778
flat angles C4'-P-C4' energy: -14.124
flat angles P-C4'-P energy: -11.539
tors. eta vs tors. theta energy: -7.081
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: 5, replica: 5
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -183.705663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.705663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.100882 (E_RNA)
where:
Base-Base interactions energy: -115.792
where: short stacking energy: -45.273
Base-Backbone interact. energy: -0.525
local terms energy: -68.074884
where:
bonds (distance) C4'-P energy: -12.393
bonds (distance) P-C4' energy: -18.336
flat angles C4'-P-C4' energy: -16.722
flat angles P-C4'-P energy: -9.249
tors. eta vs tors. theta energy: -11.375
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -136.167186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.167186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.638167 (E_RNA)
where:
Base-Base interactions energy: -82.041
where: short stacking energy: -30.562
Base-Backbone interact. energy: -0.235
local terms energy: -61.530939
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -19.611
flat angles C4'-P-C4' energy: -11.252
flat angles P-C4'-P energy: -7.017
tors. eta vs tors. theta energy: -7.594
Dist. restrs. and SS energy: 7.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -126.059455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.059455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.114096 (E_RNA)
where:
Base-Base interactions energy: -89.368
where: short stacking energy: -35.285
Base-Backbone interact. energy: -0.492
local terms energy: -47.722799
where:
bonds (distance) C4'-P energy: -13.358
bonds (distance) P-C4' energy: -17.441
flat angles C4'-P-C4' energy: -6.696
flat angles P-C4'-P energy: -3.594
tors. eta vs tors. theta energy: -6.634
Dist. restrs. and SS energy: 10.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -85.370840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.370840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.756815 (E_RNA)
where:
Base-Base interactions energy: -51.879
where: short stacking energy: -21.116
Base-Backbone interact. energy: 0.509
local terms energy: -51.629377
where:
bonds (distance) C4'-P energy: -17.143
bonds (distance) P-C4' energy: -17.375
flat angles C4'-P-C4' energy: -11.040
flat angles P-C4'-P energy: -6.839
tors. eta vs tors. theta energy: 0.767
Dist. restrs. and SS energy: 17.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -216.970772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.970772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.435019 (E_RNA)
where:
Base-Base interactions energy: -145.112
where: short stacking energy: -58.841
Base-Backbone interact. energy: -0.122
local terms energy: -72.201914
where:
bonds (distance) C4'-P energy: -16.898
bonds (distance) P-C4' energy: -18.041
flat angles C4'-P-C4' energy: -13.943
flat angles P-C4'-P energy: -10.141
tors. eta vs tors. theta energy: -13.179
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -213.784566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.784566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.915623 (E_RNA)
where:
Base-Base interactions energy: -131.747
where: short stacking energy: -47.462
Base-Backbone interact. energy: -0.459
local terms energy: -81.709145
where:
bonds (distance) C4'-P energy: -15.953
bonds (distance) P-C4' energy: -17.892
flat angles C4'-P-C4' energy: -17.235
flat angles P-C4'-P energy: -15.761
tors. eta vs tors. theta energy: -14.868
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: 3, replica: 6
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -212.315729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.315729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.724127 (E_RNA)
where:
Base-Base interactions energy: -144.783
where: short stacking energy: -59.630
Base-Backbone interact. energy: 0.563
local terms energy: -68.503938
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -11.137
flat angles C4'-P-C4' energy: -15.146
flat angles P-C4'-P energy: -11.045
tors. eta vs tors. theta energy: -15.644
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: 4, replica: 2
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -184.978285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.978285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.183198 (E_RNA)
where:
Base-Base interactions energy: -128.951
where: short stacking energy: -48.771
Base-Backbone interact. energy: -0.613
local terms energy: -55.618876
where:
bonds (distance) C4'-P energy: -9.272
bonds (distance) P-C4' energy: -18.963
flat angles C4'-P-C4' energy: -10.747
flat angles P-C4'-P energy: -7.818
tors. eta vs tors. theta energy: -8.818
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: 5
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -187.977890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.977890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.679924 (E_RNA)
where:
Base-Base interactions energy: -126.201
where: short stacking energy: -46.377
Base-Backbone interact. energy: -0.776
local terms energy: -61.702685
where:
bonds (distance) C4'-P energy: -19.029
bonds (distance) P-C4' energy: -14.300
flat angles C4'-P-C4' energy: -7.420
flat angles P-C4'-P energy: -8.565
tors. eta vs tors. theta energy: -12.388
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: 6, replica: 7
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -137.593984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.593984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.360331 (E_RNA)
where:
Base-Base interactions energy: -85.153
where: short stacking energy: -31.899
Base-Backbone interact. energy: -1.331
local terms energy: -58.877010
where:
bonds (distance) C4'-P energy: -16.683
bonds (distance) P-C4' energy: -14.837
flat angles C4'-P-C4' energy: -18.269
flat angles P-C4'-P energy: -4.071
tors. eta vs tors. theta energy: -5.017
Dist. restrs. and SS energy: 7.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -125.040672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.040672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.512190 (E_RNA)
where:
Base-Base interactions energy: -93.392
where: short stacking energy: -36.221
Base-Backbone interact. energy: -0.274
local terms energy: -51.509254
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -10.450
flat angles P-C4'-P energy: -3.757
tors. eta vs tors. theta energy: -2.864
Dist. restrs. and SS energy: 17.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.663 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -95.274524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.274524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.403367 (E_RNA)
where:
Base-Base interactions energy: -51.032
where: short stacking energy: -29.225
Base-Backbone interact. energy: -0.258
local terms energy: -58.113681
where:
bonds (distance) C4'-P energy: -13.317
bonds (distance) P-C4' energy: -17.749
flat angles C4'-P-C4' energy: -15.284
flat angles P-C4'-P energy: -10.383
tors. eta vs tors. theta energy: -1.380
Dist. restrs. and SS energy: 14.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -203.407921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.407921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.772950 (E_RNA)
where:
Base-Base interactions energy: -130.538
where: short stacking energy: -48.172
Base-Backbone interact. energy: -0.433
local terms energy: -72.801340
where:
bonds (distance) C4'-P energy: -14.562
bonds (distance) P-C4' energy: -17.282
flat angles C4'-P-C4' energy: -15.275
flat angles P-C4'-P energy: -13.951
tors. eta vs tors. theta energy: -11.732
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: 2, replica: 6
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -226.672520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.672520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.829346 (E_RNA)
where:
Base-Base interactions energy: -144.734
where: short stacking energy: -63.591
Base-Backbone interact. energy: -0.238
local terms energy: -81.857393
where:
bonds (distance) C4'-P energy: -18.426
bonds (distance) P-C4' energy: -16.450
flat angles C4'-P-C4' energy: -16.247
flat angles P-C4'-P energy: -12.521
tors. eta vs tors. theta energy: -18.213
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: 3
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -202.281356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.281356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.934245 (E_RNA)
where:
Base-Base interactions energy: -136.508
where: short stacking energy: -52.191
Base-Backbone interact. energy: -0.400
local terms energy: -66.026113
where:
bonds (distance) C4'-P energy: -15.432
bonds (distance) P-C4' energy: -16.211
flat angles C4'-P-C4' energy: -11.279
flat angles P-C4'-P energy: -12.011
tors. eta vs tors. theta energy: -11.093
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -200.966543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.966543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.415503 (E_RNA)
where:
Base-Base interactions energy: -135.565
where: short stacking energy: -43.929
Base-Backbone interact. energy: -1.019
local terms energy: -64.831570
where:
bonds (distance) C4'-P energy: -12.058
bonds (distance) P-C4' energy: -14.907
flat angles C4'-P-C4' energy: -17.466
flat angles P-C4'-P energy: -10.594
tors. eta vs tors. theta energy: -9.806
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: 5, replica: 2
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -191.289452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.289452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.979051 (E_RNA)
where:
Base-Base interactions energy: -129.294
where: short stacking energy: -53.242
Base-Backbone interact. energy: -0.331
local terms energy: -62.353909
where:
bonds (distance) C4'-P energy: -10.857
bonds (distance) P-C4' energy: -16.282
flat angles C4'-P-C4' energy: -15.205
flat angles P-C4'-P energy: -9.805
tors. eta vs tors. theta energy: -10.205
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -159.848298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.848298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.473129 (E_RNA)
where:
Base-Base interactions energy: -113.269
where: short stacking energy: -35.459
Base-Backbone interact. energy: -0.548
local terms energy: -51.655827
where:
bonds (distance) C4'-P energy: -12.467
bonds (distance) P-C4' energy: -11.406
flat angles C4'-P-C4' energy: -11.965
flat angles P-C4'-P energy: -6.750
tors. eta vs tors. theta energy: -9.068
Dist. restrs. and SS energy: 5.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -152.430479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.430479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.241334 (E_RNA)
where:
Base-Base interactions energy: -107.535
where: short stacking energy: -47.043
Base-Backbone interact. energy: -0.151
local terms energy: -52.555036
where:
bonds (distance) C4'-P energy: -13.329
bonds (distance) P-C4' energy: -16.877
flat angles C4'-P-C4' energy: -10.181
flat angles P-C4'-P energy: -6.577
tors. eta vs tors. theta energy: -5.591
Dist. restrs. and SS energy: 7.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -80.533674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.533674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.808610 (E_RNA)
where:
Base-Base interactions energy: -39.636
where: short stacking energy: -20.838
Base-Backbone interact. energy: -0.512
local terms energy: -53.767801
where:
bonds (distance) C4'-P energy: -14.007
bonds (distance) P-C4' energy: -14.233
flat angles C4'-P-C4' energy: -13.552
flat angles P-C4'-P energy: -9.373
tors. eta vs tors. theta energy: -2.602
Dist. restrs. and SS energy: 13.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -229.597507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.597507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.906975 (E_RNA)
where:
Base-Base interactions energy: -150.848
where: short stacking energy: -64.613
Base-Backbone interact. energy: -0.072
local terms energy: -78.987001
where:
bonds (distance) C4'-P energy: -12.394
bonds (distance) P-C4' energy: -17.358
flat angles C4'-P-C4' energy: -19.322
flat angles P-C4'-P energy: -11.315
tors. eta vs tors. theta energy: -18.599
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: 2, replica: 8
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -194.192179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.192179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.310064 (E_RNA)
where:
Base-Base interactions energy: -129.838
where: short stacking energy: -45.424
Base-Backbone interact. energy: -0.448
local terms energy: -64.127491
where:
bonds (distance) C4'-P energy: -17.817
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -11.453
flat angles P-C4'-P energy: -8.628
tors. eta vs tors. theta energy: -7.780
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -213.322473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.322473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.459816 (E_RNA)
where:
Base-Base interactions energy: -136.285
where: short stacking energy: -47.268
Base-Backbone interact. energy: -1.093
local terms energy: -77.058079
where:
bonds (distance) C4'-P energy: -18.491
bonds (distance) P-C4' energy: -13.920
flat angles C4'-P-C4' energy: -17.029
flat angles P-C4'-P energy: -13.555
tors. eta vs tors. theta energy: -14.063
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -205.535381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.535381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.604985 (E_RNA)
where:
Base-Base interactions energy: -133.831
where: short stacking energy: -48.407
Base-Backbone interact. energy: -0.904
local terms energy: -70.869541
where:
bonds (distance) C4'-P energy: -10.840
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -17.893
flat angles P-C4'-P energy: -14.079
tors. eta vs tors. theta energy: -9.261
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: 7
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -161.435509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.435509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.373061 (E_RNA)
where:
Base-Base interactions energy: -109.332
where: short stacking energy: -44.140
Base-Backbone interact. energy: -1.255
local terms energy: -56.785682
where:
bonds (distance) C4'-P energy: -12.978
bonds (distance) P-C4' energy: -14.342
flat angles C4'-P-C4' energy: -12.267
flat angles P-C4'-P energy: -5.297
tors. eta vs tors. theta energy: -11.902
Dist. restrs. and SS energy: 5.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -183.098776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.098776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.236937 (E_RNA)
where:
Base-Base interactions energy: -114.475
where: short stacking energy: -40.451
Base-Backbone interact. energy: -0.497
local terms energy: -68.265670
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -17.460
flat angles C4'-P-C4' energy: -16.168
flat angles P-C4'-P energy: -9.930
tors. eta vs tors. theta energy: -7.343
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -146.468989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.468989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.367277 (E_RNA)
where:
Base-Base interactions energy: -98.795
where: short stacking energy: -34.710
Base-Backbone interact. energy: -0.401
local terms energy: -51.171047
where:
bonds (distance) C4'-P energy: -11.860
bonds (distance) P-C4' energy: -15.194
flat angles C4'-P-C4' energy: -8.192
flat angles P-C4'-P energy: -8.774
tors. eta vs tors. theta energy: -7.151
Dist. restrs. and SS energy: 3.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -101.466624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.466624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.523806 (E_RNA)
where:
Base-Base interactions energy: -66.913
where: short stacking energy: -18.524
Base-Backbone interact. energy: -0.649
local terms energy: -45.357897
where:
bonds (distance) C4'-P energy: -12.385
bonds (distance) P-C4' energy: -11.616
flat angles C4'-P-C4' energy: -13.474
flat angles P-C4'-P energy: -8.523
tors. eta vs tors. theta energy: 0.640
Dist. restrs. and SS energy: 11.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -232.866263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.866263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.044229 (E_RNA)
where:
Base-Base interactions energy: -152.505
where: short stacking energy: -64.462
Base-Backbone interact. energy: -0.112
local terms energy: -80.427167
where:
bonds (distance) C4'-P energy: -15.777
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -17.595
flat angles P-C4'-P energy: -12.400
tors. eta vs tors. theta energy: -17.417
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -211.489366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.489366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.827926 (E_RNA)
where:
Base-Base interactions energy: -144.469
where: short stacking energy: -52.781
Base-Backbone interact. energy: -1.300
local terms energy: -66.844643
where:
bonds (distance) C4'-P energy: -15.741
bonds (distance) P-C4' energy: -11.091
flat angles C4'-P-C4' energy: -13.276
flat angles P-C4'-P energy: -12.855
tors. eta vs tors. theta energy: -13.880
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -187.084896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.084896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.692469 (E_RNA)
where:
Base-Base interactions energy: -122.301
where: short stacking energy: -45.314
Base-Backbone interact. energy: -0.373
local terms energy: -65.380573
where:
bonds (distance) C4'-P energy: -13.250
bonds (distance) P-C4' energy: -15.366
flat angles C4'-P-C4' energy: -16.557
flat angles P-C4'-P energy: -8.585
tors. eta vs tors. theta energy: -11.622
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -201.391417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.391417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.619894 (E_RNA)
where:
Base-Base interactions energy: -132.176
where: short stacking energy: -47.451
Base-Backbone interact. energy: -0.359
local terms energy: -69.084467
where:
bonds (distance) C4'-P energy: -16.500
bonds (distance) P-C4' energy: -13.049
flat angles C4'-P-C4' energy: -14.632
flat angles P-C4'-P energy: -12.124
tors. eta vs tors. theta energy: -12.779
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: 7
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -172.932008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.932008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.021633 (E_RNA)
where:
Base-Base interactions energy: -109.437
where: short stacking energy: -44.785
Base-Backbone interact. energy: 2.531
local terms energy: -72.115268
where:
bonds (distance) C4'-P energy: -13.055
bonds (distance) P-C4' energy: -16.563
flat angles C4'-P-C4' energy: -17.649
flat angles P-C4'-P energy: -11.045
tors. eta vs tors. theta energy: -13.802
Dist. restrs. and SS energy: 6.090 (S_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: 303
Temperature: 1.221429
Total energy: -144.438116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.438116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.422264 (E_RNA)
where:
Base-Base interactions energy: -94.272
where: short stacking energy: -30.352
Base-Backbone interact. energy: 0.262
local terms energy: -54.412747
where:
bonds (distance) C4'-P energy: -14.829
bonds (distance) P-C4' energy: -18.269
flat angles C4'-P-C4' energy: -5.084
flat angles P-C4'-P energy: -11.288
tors. eta vs tors. theta energy: -4.943
Dist. restrs. and SS energy: 3.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -166.706895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.706895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.617598 (E_RNA)
where:
Base-Base interactions energy: -112.071
where: short stacking energy: -43.517
Base-Backbone interact. energy: -0.472
local terms energy: -61.074438
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -15.449
flat angles C4'-P-C4' energy: -13.726
flat angles P-C4'-P energy: -4.466
tors. eta vs tors. theta energy: -11.931
Dist. restrs. and SS energy: 6.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -83.952700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.952700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.235390 (E_RNA)
where:
Base-Base interactions energy: -60.331
where: short stacking energy: -19.458
Base-Backbone interact. energy: 0.248
local terms energy: -35.625841
where:
bonds (distance) C4'-P energy: -2.637
bonds (distance) P-C4' energy: -16.170
flat angles C4'-P-C4' energy: -11.648
flat angles P-C4'-P energy: -8.695
tors. eta vs tors. theta energy: 3.524
Dist. restrs. and SS energy: 11.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -210.272853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.272853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.618709 (E_RNA)
where:
Base-Base interactions energy: -136.898
where: short stacking energy: -52.547
Base-Backbone interact. energy: -1.280
local terms energy: -72.440636
where:
bonds (distance) C4'-P energy: -16.409
bonds (distance) P-C4' energy: -18.682
flat angles C4'-P-C4' energy: -16.396
flat angles P-C4'-P energy: -12.516
tors. eta vs tors. theta energy: -8.438
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -219.790403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.790403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.865717 (E_RNA)
where:
Base-Base interactions energy: -141.134
where: short stacking energy: -56.631
Base-Backbone interact. energy: 2.162
local terms energy: -82.044255
where:
bonds (distance) C4'-P energy: -15.665
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -14.640
flat angles P-C4'-P energy: -14.181
tors. eta vs tors. theta energy: -18.191
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -210.139600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.139600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.237607 (E_RNA)
where:
Base-Base interactions energy: -138.055
where: short stacking energy: -52.366
Base-Backbone interact. energy: -0.121
local terms energy: -72.062044
where:
bonds (distance) C4'-P energy: -14.455
bonds (distance) P-C4' energy: -16.326
flat angles C4'-P-C4' energy: -16.390
flat angles P-C4'-P energy: -11.796
tors. eta vs tors. theta energy: -13.096
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -200.207114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.207114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.341592 (E_RNA)
where:
Base-Base interactions energy: -132.967
where: short stacking energy: -53.528
Base-Backbone interact. energy: -0.709
local terms energy: -68.247495
where:
bonds (distance) C4'-P energy: -15.101
bonds (distance) P-C4' energy: -13.424
flat angles C4'-P-C4' energy: -14.867
flat angles P-C4'-P energy: -10.221
tors. eta vs tors. theta energy: -14.634
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -166.278524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.278524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.032921 (E_RNA)
where:
Base-Base interactions energy: -106.586
where: short stacking energy: -46.969
Base-Backbone interact. energy: -0.893
local terms energy: -68.554158
where:
bonds (distance) C4'-P energy: -14.574
bonds (distance) P-C4' energy: -18.710
flat angles C4'-P-C4' energy: -15.974
flat angles P-C4'-P energy: -11.079
tors. eta vs tors. theta energy: -8.217
Dist. restrs. and SS energy: 9.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -144.794342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.794342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.881342 (E_RNA)
where:
Base-Base interactions energy: -98.343
where: short stacking energy: -26.560
Base-Backbone interact. energy: -0.519
local terms energy: -48.033897
where:
bonds (distance) C4'-P energy: -17.016
bonds (distance) P-C4' energy: -13.101
flat angles C4'-P-C4' energy: -7.291
flat angles P-C4'-P energy: -10.129
tors. eta vs tors. theta energy: -0.496
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -178.727937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.727937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.012959 (E_RNA)
where:
Base-Base interactions energy: -118.703
where: short stacking energy: -47.677
Base-Backbone interact. energy: -0.407
local terms energy: -65.903532
where:
bonds (distance) C4'-P energy: -12.004
bonds (distance) P-C4' energy: -15.536
flat angles C4'-P-C4' energy: -15.320
flat angles P-C4'-P energy: -10.890
tors. eta vs tors. theta energy: -12.153
Dist. restrs. and SS energy: 6.285 (S_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: 304
Temperature: 1.350000
Total energy: -77.049426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.049426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.822027 (E_RNA)
where:
Base-Base interactions energy: -50.552
where: short stacking energy: -18.014
Base-Backbone interact. energy: -0.071
local terms energy: -43.423218
where:
bonds (distance) C4'-P energy: -15.018
bonds (distance) P-C4' energy: -13.531
flat angles C4'-P-C4' energy: -2.367
flat angles P-C4'-P energy: -8.799
tors. eta vs tors. theta energy: -3.708
Dist. restrs. and SS energy: 13.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.224 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -214.824557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.824557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.213298 (E_RNA)
where:
Base-Base interactions energy: -142.096
where: short stacking energy: -47.825
Base-Backbone interact. energy: 0.284
local terms energy: -73.401374
where:
bonds (distance) C4'-P energy: -17.328
bonds (distance) P-C4' energy: -17.948
flat angles C4'-P-C4' energy: -14.835
flat angles P-C4'-P energy: -8.739
tors. eta vs tors. theta energy: -14.551
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: 3
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -211.433358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.433358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.601891 (E_RNA)
where:
Base-Base interactions energy: -144.225
where: short stacking energy: -60.773
Base-Backbone interact. energy: -0.134
local terms energy: -67.242823
where:
bonds (distance) C4'-P energy: -12.353
bonds (distance) P-C4' energy: -17.408
flat angles C4'-P-C4' energy: -15.114
flat angles P-C4'-P energy: -10.573
tors. eta vs tors. theta energy: -11.795
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -221.988639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.988639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.434574 (E_RNA)
where:
Base-Base interactions energy: -138.879
where: short stacking energy: -60.218
Base-Backbone interact. energy: 1.959
local terms energy: -85.652643
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -17.808
flat angles C4'-P-C4' energy: -16.911
flat angles P-C4'-P energy: -15.616
tors. eta vs tors. theta energy: -17.050
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -201.349427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.349427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.850809 (E_RNA)
where:
Base-Base interactions energy: -137.789
where: short stacking energy: -54.910
Base-Backbone interact. energy: -0.295
local terms energy: -65.983789
where:
bonds (distance) C4'-P energy: -13.527
bonds (distance) P-C4' energy: -18.016
flat angles C4'-P-C4' energy: -14.789
flat angles P-C4'-P energy: -8.230
tors. eta vs tors. theta energy: -11.422
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -152.628273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.628273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.831844 (E_RNA)
where:
Base-Base interactions energy: -101.181
where: short stacking energy: -47.123
Base-Backbone interact. energy: -0.775
local terms energy: -58.875862
where:
bonds (distance) C4'-P energy: -13.808
bonds (distance) P-C4' energy: -15.266
flat angles C4'-P-C4' energy: -13.512
flat angles P-C4'-P energy: -5.148
tors. eta vs tors. theta energy: -11.142
Dist. restrs. and SS energy: 8.204 (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: 2
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -160.319726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.319726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.610653 (E_RNA)
where:
Base-Base interactions energy: -101.494
where: short stacking energy: -37.331
Base-Backbone interact. energy: -0.502
local terms energy: -59.613851
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -17.393
flat angles C4'-P-C4' energy: -13.422
flat angles P-C4'-P energy: -7.990
tors. eta vs tors. theta energy: -4.570
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -150.415572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.415572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.581512 (E_RNA)
where:
Base-Base interactions energy: -101.873
where: short stacking energy: -30.060
Base-Backbone interact. energy: 0.812
local terms energy: -54.521137
where:
bonds (distance) C4'-P energy: -16.874
bonds (distance) P-C4' energy: -13.581
flat angles C4'-P-C4' energy: -8.733
flat angles P-C4'-P energy: -8.865
tors. eta vs tors. theta energy: -6.469
Dist. restrs. and SS energy: 5.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -77.574738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.574738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.095061 (E_RNA)
where:
Base-Base interactions energy: -43.944
where: short stacking energy: -17.494
Base-Backbone interact. energy: -0.032
local terms energy: -40.898784
where:
bonds (distance) C4'-P energy: -10.008
bonds (distance) P-C4' energy: -18.338
flat angles C4'-P-C4' energy: -9.174
flat angles P-C4'-P energy: -5.951
tors. eta vs tors. theta energy: 2.572
Dist. restrs. and SS energy: 6.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -217.667099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.667099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.782853 (E_RNA)
where:
Base-Base interactions energy: -138.232
where: short stacking energy: -55.762
Base-Backbone interact. energy: -0.538
local terms energy: -79.013119
where:
bonds (distance) C4'-P energy: -17.531
bonds (distance) P-C4' energy: -19.383
flat angles C4'-P-C4' energy: -17.820
flat angles P-C4'-P energy: -13.031
tors. eta vs tors. theta energy: -11.248
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -211.388980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.388980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.412923 (E_RNA)
where:
Base-Base interactions energy: -135.908
where: short stacking energy: -50.828
Base-Backbone interact. energy: -1.811
local terms energy: -73.946082
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -19.528
flat angles C4'-P-C4' energy: -13.457
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -8.741
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -231.241166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.241166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.368228 (E_RNA)
where:
Base-Base interactions energy: -152.815
where: short stacking energy: -65.154
Base-Backbone interact. energy: -0.180
local terms energy: -78.537219
where:
bonds (distance) C4'-P energy: -13.826
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -17.467
flat angles P-C4'-P energy: -11.778
tors. eta vs tors. theta energy: -17.041
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -198.061500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.061500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.742776 (E_RNA)
where:
Base-Base interactions energy: -126.290
where: short stacking energy: -52.369
Base-Backbone interact. energy: -0.384
local terms energy: -72.459687
where:
bonds (distance) C4'-P energy: -17.784
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -13.820
flat angles P-C4'-P energy: -11.468
tors. eta vs tors. theta energy: -11.263
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -194.935898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.935898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.502790 (E_RNA)
where:
Base-Base interactions energy: -133.910
where: short stacking energy: -51.624
Base-Backbone interact. energy: 1.178
local terms energy: -62.771212
where:
bonds (distance) C4'-P energy: -14.708
bonds (distance) P-C4' energy: -17.097
flat angles C4'-P-C4' energy: -10.550
flat angles P-C4'-P energy: -10.834
tors. eta vs tors. theta energy: -9.582
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -149.432462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.432462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.715032 (E_RNA)
where:
Base-Base interactions energy: -91.005
where: short stacking energy: -36.540
Base-Backbone interact. energy: -0.921
local terms energy: -65.788668
where:
bonds (distance) C4'-P energy: -12.236
bonds (distance) P-C4' energy: -21.433
flat angles C4'-P-C4' energy: -16.172
flat angles P-C4'-P energy: -8.855
tors. eta vs tors. theta energy: -7.093
Dist. restrs. and SS energy: 8.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -139.144376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.144376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.449106 (E_RNA)
where:
Base-Base interactions energy: -94.888
where: short stacking energy: -24.709
Base-Backbone interact. energy: -0.427
local terms energy: -47.257640
where:
bonds (distance) C4'-P energy: -13.608
bonds (distance) P-C4' energy: -11.615
flat angles C4'-P-C4' energy: -9.208
flat angles P-C4'-P energy: -8.542
tors. eta vs tors. theta energy: -4.285
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -107.988453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.988453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.964522 (E_RNA)
where:
Base-Base interactions energy: -67.276
where: short stacking energy: -23.605
Base-Backbone interact. energy: -0.015
local terms energy: -50.879712
where:
bonds (distance) C4'-P energy: -17.043
bonds (distance) P-C4' energy: -13.692
flat angles C4'-P-C4' energy: -13.003
flat angles P-C4'-P energy: -4.588
tors. eta vs tors. theta energy: -2.554
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.206 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -232.667840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.667840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.821242 (E_RNA)
where:
Base-Base interactions energy: -148.068
where: short stacking energy: -63.875
Base-Backbone interact. energy: 1.436
local terms energy: -86.189425
where:
bonds (distance) C4'-P energy: -12.848
bonds (distance) P-C4' energy: -18.922
flat angles C4'-P-C4' energy: -21.183
flat angles P-C4'-P energy: -14.316
tors. eta vs tors. theta energy: -18.921
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: 6
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -214.817213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.817213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.121811 (E_RNA)
where:
Base-Base interactions energy: -152.275
where: short stacking energy: -63.796
Base-Backbone interact. energy: 2.170
local terms energy: -65.403775
where:
bonds (distance) C4'-P energy: -13.425
bonds (distance) P-C4' energy: -12.772
flat angles C4'-P-C4' energy: -13.429
flat angles P-C4'-P energy: -8.251
tors. eta vs tors. theta energy: -17.527
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -210.482440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.482440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.846553 (E_RNA)
where:
Base-Base interactions energy: -144.295
where: short stacking energy: -55.207
Base-Backbone interact. energy: -1.221
local terms energy: -65.648793
where:
bonds (distance) C4'-P energy: -10.142
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -13.239
flat angles P-C4'-P energy: -10.535
tors. eta vs tors. theta energy: -14.958
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -198.571027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.571027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.975965 (E_RNA)
where:
Base-Base interactions energy: -127.987
where: short stacking energy: -45.438
Base-Backbone interact. energy: -0.561
local terms energy: -72.247169
where:
bonds (distance) C4'-P energy: -15.133
bonds (distance) P-C4' energy: -15.548
flat angles C4'-P-C4' energy: -11.909
flat angles P-C4'-P energy: -13.957
tors. eta vs tors. theta energy: -15.701
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -187.784848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.784848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.272632 (E_RNA)
where:
Base-Base interactions energy: -126.871
where: short stacking energy: -50.335
Base-Backbone interact. energy: -0.232
local terms energy: -62.547693
where:
bonds (distance) C4'-P energy: -14.658
bonds (distance) P-C4' energy: -13.795
flat angles C4'-P-C4' energy: -13.951
flat angles P-C4'-P energy: -10.661
tors. eta vs tors. theta energy: -9.482
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -139.853152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.853152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.516787 (E_RNA)
where:
Base-Base interactions energy: -90.431
where: short stacking energy: -33.092
Base-Backbone interact. energy: 0.055
local terms energy: -53.420135
where:
bonds (distance) C4'-P energy: -13.018
bonds (distance) P-C4' energy: -14.245
flat angles C4'-P-C4' energy: -16.721
flat angles P-C4'-P energy: -8.677
tors. eta vs tors. theta energy: -0.758
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -130.780092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.780092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.501649 (E_RNA)
where:
Base-Base interactions energy: -80.206
where: short stacking energy: -30.926
Base-Backbone interact. energy: -1.466
local terms energy: -55.829296
where:
bonds (distance) C4'-P energy: -9.131
bonds (distance) P-C4' energy: -13.868
flat angles C4'-P-C4' energy: -10.079
flat angles P-C4'-P energy: -6.180
tors. eta vs tors. theta energy: -16.571
Dist. restrs. and SS energy: 6.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -102.785871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.785871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.377098 (E_RNA)
where:
Base-Base interactions energy: -60.019
where: short stacking energy: -25.787
Base-Backbone interact. energy: -0.437
local terms energy: -49.921529
where:
bonds (distance) C4'-P energy: -10.307
bonds (distance) P-C4' energy: -16.538
flat angles C4'-P-C4' energy: -12.926
flat angles P-C4'-P energy: -2.389
tors. eta vs tors. theta energy: -7.763
Dist. restrs. and SS energy: 7.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -231.878707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.878707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.021567 (E_RNA)
where:
Base-Base interactions energy: -153.999
where: short stacking energy: -65.732
Base-Backbone interact. energy: -0.352
local terms energy: -79.364740
where:
bonds (distance) C4'-P energy: -15.262
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -14.899
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -18.370
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -217.059225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.059225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.085527 (E_RNA)
where:
Base-Base interactions energy: -141.240
where: short stacking energy: -60.752
Base-Backbone interact. energy: -0.091
local terms energy: -75.754237
where:
bonds (distance) C4'-P energy: -16.683
bonds (distance) P-C4' energy: -13.127
flat angles C4'-P-C4' energy: -14.765
flat angles P-C4'-P energy: -12.273
tors. eta vs tors. theta energy: -18.907
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: 3, replica: 2
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -200.647491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.647491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.738435 (E_RNA)
where:
Base-Base interactions energy: -128.685
where: short stacking energy: -52.492
Base-Backbone interact. energy: -0.278
local terms energy: -73.991134
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -19.817
flat angles C4'-P-C4' energy: -16.643
flat angles P-C4'-P energy: -9.208
tors. eta vs tors. theta energy: -12.245
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -204.741460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.741460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.063823 (E_RNA)
where:
Base-Base interactions energy: -138.927
where: short stacking energy: -52.723
Base-Backbone interact. energy: -0.800
local terms energy: -65.777614
where:
bonds (distance) C4'-P energy: -12.456
bonds (distance) P-C4' energy: -18.303
flat angles C4'-P-C4' energy: -15.212
flat angles P-C4'-P energy: -2.417
tors. eta vs tors. theta energy: -17.390
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -183.656910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.656910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.132823 (E_RNA)
where:
Base-Base interactions energy: -127.981
where: short stacking energy: -49.558
Base-Backbone interact. energy: -0.293
local terms energy: -62.083601
where:
bonds (distance) C4'-P energy: -17.441
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -17.381
flat angles P-C4'-P energy: -8.189
tors. eta vs tors. theta energy: -10.669
Dist. restrs. and SS energy: 6.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -132.745570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.745570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.958479 (E_RNA)
where:
Base-Base interactions energy: -80.041
where: short stacking energy: -28.613
Base-Backbone interact. energy: -1.390
local terms energy: -57.527433
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -13.124
flat angles P-C4'-P energy: -7.885
tors. eta vs tors. theta energy: -3.273
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: 7, replica: 4
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -108.825835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.825835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.054724 (E_RNA)
where:
Base-Base interactions energy: -67.306
where: short stacking energy: -31.112
Base-Backbone interact. energy: 0.767
local terms energy: -53.541328
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -15.762
flat angles C4'-P-C4' energy: -6.829
flat angles P-C4'-P energy: -8.759
tors. eta vs tors. theta energy: -4.188
Dist. restrs. and SS energy: 10.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -103.022615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.022615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.027823 (E_RNA)
where:
Base-Base interactions energy: -67.810
where: short stacking energy: -20.616
Base-Backbone interact. energy: 2.849
local terms energy: -45.067154
where:
bonds (distance) C4'-P energy: -15.816
bonds (distance) P-C4' energy: -11.169
flat angles C4'-P-C4' energy: -9.635
flat angles P-C4'-P energy: -9.226
tors. eta vs tors. theta energy: 0.779
Dist. restrs. and SS energy: 7.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -228.991549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.991549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.544017 (E_RNA)
where:
Base-Base interactions energy: -148.998
where: short stacking energy: -66.620
Base-Backbone interact. energy: -0.258
local terms energy: -81.159017
where:
bonds (distance) C4'-P energy: -20.872
bonds (distance) P-C4' energy: -17.123
flat angles C4'-P-C4' energy: -17.317
flat angles P-C4'-P energy: -8.057
tors. eta vs tors. theta energy: -17.790
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -207.050594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.050594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.743145 (E_RNA)
where:
Base-Base interactions energy: -132.879
where: short stacking energy: -60.312
Base-Backbone interact. energy: -0.677
local terms energy: -74.187207
where:
bonds (distance) C4'-P energy: -15.745
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -15.219
flat angles P-C4'-P energy: -11.491
tors. eta vs tors. theta energy: -14.649
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -205.294810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.294810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.871643 (E_RNA)
where:
Base-Base interactions energy: -132.805
where: short stacking energy: -50.836
Base-Backbone interact. energy: -0.182
local terms energy: -72.884578
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -17.527
flat angles C4'-P-C4' energy: -11.845
flat angles P-C4'-P energy: -12.191
tors. eta vs tors. theta energy: -15.521
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -195.001380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.001380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.092996 (E_RNA)
where:
Base-Base interactions energy: -125.629
where: short stacking energy: -42.288
Base-Backbone interact. energy: -0.429
local terms energy: -69.035111
where:
bonds (distance) C4'-P energy: -13.671
bonds (distance) P-C4' energy: -15.542
flat angles C4'-P-C4' energy: -15.731
flat angles P-C4'-P energy: -14.280
tors. eta vs tors. theta energy: -9.810
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: 5
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -196.154755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.154755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.611272 (E_RNA)
where:
Base-Base interactions energy: -137.108
where: short stacking energy: -43.690
Base-Backbone interact. energy: -1.000
local terms energy: -58.503090
where:
bonds (distance) C4'-P energy: -14.046
bonds (distance) P-C4' energy: -13.673
flat angles C4'-P-C4' energy: -12.687
flat angles P-C4'-P energy: -5.882
tors. eta vs tors. theta energy: -12.215
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: 6, replica: 4
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -125.342977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.342977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.801797 (E_RNA)
where:
Base-Base interactions energy: -77.113
where: short stacking energy: -34.562
Base-Backbone interact. energy: -0.311
local terms energy: -59.543484
where:
bonds (distance) C4'-P energy: -15.892
bonds (distance) P-C4' energy: -13.463
flat angles C4'-P-C4' energy: -12.660
flat angles P-C4'-P energy: -9.407
tors. eta vs tors. theta energy: -8.122
Dist. restrs. and SS energy: 9.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -144.714746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.714746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.677201 (E_RNA)
where:
Base-Base interactions energy: -96.483
where: short stacking energy: -32.694
Base-Backbone interact. energy: -0.419
local terms energy: -49.775286
where:
bonds (distance) C4'-P energy: -13.122
bonds (distance) P-C4' energy: -14.721
flat angles C4'-P-C4' energy: -12.090
flat angles P-C4'-P energy: -4.429
tors. eta vs tors. theta energy: -5.412
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -68.097365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -68.097365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -82.652707 (E_RNA)
where:
Base-Base interactions energy: -50.151
where: short stacking energy: -13.804
Base-Backbone interact. energy: -1.105
local terms energy: -32.977776
where:
bonds (distance) C4'-P energy: -9.689
bonds (distance) P-C4' energy: -16.437
flat angles C4'-P-C4' energy: -5.775
flat angles P-C4'-P energy: -3.528
tors. eta vs tors. theta energy: 2.450
Dist. restrs. and SS energy: 14.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -228.500209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.500209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.286796 (E_RNA)
where:
Base-Base interactions energy: -142.902
where: short stacking energy: -65.459
Base-Backbone interact. energy: -0.351
local terms energy: -88.572174
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -17.210
flat angles P-C4'-P energy: -16.135
tors. eta vs tors. theta energy: -20.445
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.538 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -191.550752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.550752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.667873 (E_RNA)
where:
Base-Base interactions energy: -114.883
where: short stacking energy: -44.804
Base-Backbone interact. energy: -0.720
local terms energy: -76.513886
where:
bonds (distance) C4'-P energy: -16.947
bonds (distance) P-C4' energy: -16.318
flat angles C4'-P-C4' energy: -18.952
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -10.493
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -203.034972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.034972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.258929 (E_RNA)
where:
Base-Base interactions energy: -127.443
where: short stacking energy: -44.053
Base-Backbone interact. energy: -0.432
local terms energy: -75.384110
where:
bonds (distance) C4'-P energy: -14.657
bonds (distance) P-C4' energy: -15.850
flat angles C4'-P-C4' energy: -18.327
flat angles P-C4'-P energy: -14.594
tors. eta vs tors. theta energy: -11.956
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: 3
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -193.286281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.286281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.021112 (E_RNA)
where:
Base-Base interactions energy: -123.114
where: short stacking energy: -49.988
Base-Backbone interact. energy: -0.128
local terms energy: -71.930134
where:
bonds (distance) C4'-P energy: -11.686
bonds (distance) P-C4' energy: -17.173
flat angles C4'-P-C4' energy: -17.405
flat angles P-C4'-P energy: -11.414
tors. eta vs tors. theta energy: -14.253
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -197.063815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.063815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.522658 (E_RNA)
where:
Base-Base interactions energy: -124.079
where: short stacking energy: -49.416
Base-Backbone interact. energy: -0.396
local terms energy: -73.047075
where:
bonds (distance) C4'-P energy: -14.303
bonds (distance) P-C4' energy: -21.575
flat angles C4'-P-C4' energy: -15.117
flat angles P-C4'-P energy: -10.979
tors. eta vs tors. theta energy: -11.073
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: 6, replica: 4
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -127.191713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.191713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.457258 (E_RNA)
where:
Base-Base interactions energy: -79.953
where: short stacking energy: -35.872
Base-Backbone interact. energy: -0.310
local terms energy: -58.359505
where:
bonds (distance) C4'-P energy: -15.900
bonds (distance) P-C4' energy: -13.012
flat angles C4'-P-C4' energy: -12.875
flat angles P-C4'-P energy: -8.540
tors. eta vs tors. theta energy: -8.032
Dist. restrs. and SS energy: 9.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -156.475112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.475112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.086556 (E_RNA)
where:
Base-Base interactions energy: -99.181
where: short stacking energy: -27.951
Base-Backbone interact. energy: -0.232
local terms energy: -57.673010
where:
bonds (distance) C4'-P energy: -12.728
bonds (distance) P-C4' energy: -13.027
flat angles C4'-P-C4' energy: -15.580
flat angles P-C4'-P energy: -13.874
tors. eta vs tors. theta energy: -2.464
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: 8, replica: 7
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -94.321203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.321203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.809082 (E_RNA)
where:
Base-Base interactions energy: -57.373
where: short stacking energy: -21.159
Base-Backbone interact. energy: -1.350
local terms energy: -43.086410
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -14.626
flat angles C4'-P-C4' energy: -13.708
flat angles P-C4'-P energy: -4.666
tors. eta vs tors. theta energy: -1.468
Dist. restrs. and SS energy: 7.488 (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: 6
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -220.318166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.318166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.561743 (E_RNA)
where:
Base-Base interactions energy: -144.453
where: short stacking energy: -59.260
Base-Backbone interact. energy: -0.240
local terms energy: -76.809948
where:
bonds (distance) C4'-P energy: -16.429
bonds (distance) P-C4' energy: -18.371
flat angles C4'-P-C4' energy: -17.102
flat angles P-C4'-P energy: -9.528
tors. eta vs tors. theta energy: -15.381
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -203.194674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.194674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.701461 (E_RNA)
where:
Base-Base interactions energy: -128.624
where: short stacking energy: -49.698
Base-Backbone interact. energy: -0.047
local terms energy: -75.030680
where:
bonds (distance) C4'-P energy: -15.226
bonds (distance) P-C4' energy: -15.693
flat angles C4'-P-C4' energy: -19.672
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -12.572
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: 2
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -193.929750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.929750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.151512 (E_RNA)
where:
Base-Base interactions energy: -128.742
where: short stacking energy: -56.764
Base-Backbone interact. energy: -1.022
local terms energy: -64.388034
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -11.530
flat angles C4'-P-C4' energy: -15.710
flat angles P-C4'-P energy: -8.000
tors. eta vs tors. theta energy: -12.884
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -206.712719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.712719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.078879 (E_RNA)
where:
Base-Base interactions energy: -136.898
where: short stacking energy: -51.368
Base-Backbone interact. energy: -0.890
local terms energy: -69.290420
where:
bonds (distance) C4'-P energy: -11.892
bonds (distance) P-C4' energy: -18.404
flat angles C4'-P-C4' energy: -16.831
flat angles P-C4'-P energy: -8.022
tors. eta vs tors. theta energy: -14.142
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -188.734302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.734302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.914424 (E_RNA)
where:
Base-Base interactions energy: -122.029
where: short stacking energy: -43.863
Base-Backbone interact. energy: 1.679
local terms energy: -68.564726
where:
bonds (distance) C4'-P energy: -14.709
bonds (distance) P-C4' energy: -16.432
flat angles C4'-P-C4' energy: -17.843
flat angles P-C4'-P energy: -10.651
tors. eta vs tors. theta energy: -8.930
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -163.917444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.917444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.823901 (E_RNA)
where:
Base-Base interactions energy: -128.974
where: short stacking energy: -52.074
Base-Backbone interact. energy: 0.129
local terms energy: -36.978394
where:
bonds (distance) C4'-P energy: -10.896
bonds (distance) P-C4' energy: -3.251
flat angles C4'-P-C4' energy: -13.969
flat angles P-C4'-P energy: -3.700
tors. eta vs tors. theta energy: -5.162
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -142.447258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.447258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.791511 (E_RNA)
where:
Base-Base interactions energy: -86.626
where: short stacking energy: -29.815
Base-Backbone interact. energy: -0.323
local terms energy: -64.017794
where:
bonds (distance) C4'-P energy: -12.567
bonds (distance) P-C4' energy: -19.147
flat angles C4'-P-C4' energy: -14.007
flat angles P-C4'-P energy: -12.712
tors. eta vs tors. theta energy: -5.585
Dist. restrs. and SS energy: 6.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -133.045005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.045005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.741843 (E_RNA)
where:
Base-Base interactions energy: -81.163
where: short stacking energy: -24.479
Base-Backbone interact. energy: -0.655
local terms energy: -54.923487
where:
bonds (distance) C4'-P energy: -15.494
bonds (distance) P-C4' energy: -17.962
flat angles C4'-P-C4' energy: -11.613
flat angles P-C4'-P energy: -6.095
tors. eta vs tors. theta energy: -3.759
Dist. restrs. and SS energy: 3.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -221.684215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.684215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.228465 (E_RNA)
where:
Base-Base interactions energy: -141.418
where: short stacking energy: -57.276
Base-Backbone interact. energy: -0.254
local terms energy: -82.090865
where:
bonds (distance) C4'-P energy: -17.620
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -13.125
flat angles P-C4'-P energy: -12.009
tors. eta vs tors. theta energy: -19.348
Dist. restrs. and SS energy: 0.544 (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: 8
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -200.188575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.188575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.275447 (E_RNA)
where:
Base-Base interactions energy: -126.022
where: short stacking energy: -46.080
Base-Backbone interact. energy: -0.557
local terms energy: -73.696460
where:
bonds (distance) C4'-P energy: -8.982
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -19.688
flat angles P-C4'-P energy: -11.878
tors. eta vs tors. theta energy: -13.395
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -186.574585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.574585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.254705 (E_RNA)
where:
Base-Base interactions energy: -124.738
where: short stacking energy: -41.706
Base-Backbone interact. energy: -0.692
local terms energy: -61.824709
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -15.312
flat angles C4'-P-C4' energy: -14.835
flat angles P-C4'-P energy: -6.951
tors. eta vs tors. theta energy: -7.105
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -195.864352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.864352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.608753 (E_RNA)
where:
Base-Base interactions energy: -136.034
where: short stacking energy: -50.084
Base-Backbone interact. energy: 1.570
local terms energy: -62.144642
where:
bonds (distance) C4'-P energy: -14.716
bonds (distance) P-C4' energy: -14.469
flat angles C4'-P-C4' energy: -13.638
flat angles P-C4'-P energy: -7.239
tors. eta vs tors. theta energy: -12.084
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -199.358541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.358541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.695389 (E_RNA)
where:
Base-Base interactions energy: -128.084
where: short stacking energy: -48.101
Base-Backbone interact. energy: -0.193
local terms energy: -72.580661
where:
bonds (distance) C4'-P energy: -16.918
bonds (distance) P-C4' energy: -16.297
flat angles C4'-P-C4' energy: -14.067
flat angles P-C4'-P energy: -13.310
tors. eta vs tors. theta energy: -11.989
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -159.687323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.687323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.212756 (E_RNA)
where:
Base-Base interactions energy: -117.828
where: short stacking energy: -37.937
Base-Backbone interact. energy: -0.265
local terms energy: -43.119182
where:
bonds (distance) C4'-P energy: -7.762
bonds (distance) P-C4' energy: -9.141
flat angles C4'-P-C4' energy: -12.362
flat angles P-C4'-P energy: -5.520
tors. eta vs tors. theta energy: -8.334
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -113.615035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.615035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.306526 (E_RNA)
where:
Base-Base interactions energy: -73.782
where: short stacking energy: -21.321
Base-Backbone interact. energy: 1.853
local terms energy: -47.377880
where:
bonds (distance) C4'-P energy: -14.510
bonds (distance) P-C4' energy: -11.031
flat angles C4'-P-C4' energy: -7.486
flat angles P-C4'-P energy: -9.537
tors. eta vs tors. theta energy: -4.815
Dist. restrs. and SS energy: 5.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -111.792847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.792847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.122346 (E_RNA)
where:
Base-Base interactions energy: -75.469
where: short stacking energy: -25.659
Base-Backbone interact. energy: -0.168
local terms energy: -42.485230
where:
bonds (distance) C4'-P energy: -3.165
bonds (distance) P-C4' energy: -18.594
flat angles C4'-P-C4' energy: -7.245
flat angles P-C4'-P energy: -10.542
tors. eta vs tors. theta energy: -2.940
Dist. restrs. and SS energy: 6.329 (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: 6
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -220.186912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.186912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.312565 (E_RNA)
where:
Base-Base interactions energy: -144.704
where: short stacking energy: -55.963
Base-Backbone interact. energy: -0.360
local terms energy: -78.894754
where:
bonds (distance) C4'-P energy: -18.985
bonds (distance) P-C4' energy: -11.177
flat angles C4'-P-C4' energy: -17.540
flat angles P-C4'-P energy: -13.785
tors. eta vs tors. theta energy: -17.407
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.647 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -208.571956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.571956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.687824 (E_RNA)
where:
Base-Base interactions energy: -142.001
where: short stacking energy: -58.435
Base-Backbone interact. energy: -0.252
local terms energy: -67.436930
where:
bonds (distance) C4'-P energy: -11.433
bonds (distance) P-C4' energy: -18.653
flat angles C4'-P-C4' energy: -16.095
flat angles P-C4'-P energy: -8.353
tors. eta vs tors. theta energy: -12.903
Dist. restrs. and SS energy: 0.116 (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: 313
Temperature: 1.028571
Total energy: -197.268548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.268548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.556561 (E_RNA)
where:
Base-Base interactions energy: -130.780
where: short stacking energy: -47.875
Base-Backbone interact. energy: 0.076
local terms energy: -66.852043
where:
bonds (distance) C4'-P energy: -14.521
bonds (distance) P-C4' energy: -17.690
flat angles C4'-P-C4' energy: -15.150
flat angles P-C4'-P energy: -12.092
tors. eta vs tors. theta energy: -7.399
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: 4, replica: 3
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -191.085003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.085003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.814920 (E_RNA)
where:
Base-Base interactions energy: -137.927
where: short stacking energy: -48.072
Base-Backbone interact. energy: -0.165
local terms energy: -54.289052
where:
bonds (distance) C4'-P energy: -13.382
bonds (distance) P-C4' energy: -12.981
flat angles C4'-P-C4' energy: -2.931
flat angles P-C4'-P energy: -10.680
tors. eta vs tors. theta energy: -14.315
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -194.841590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.841590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.154614 (E_RNA)
where:
Base-Base interactions energy: -123.496
where: short stacking energy: -48.999
Base-Backbone interact. energy: -0.738
local terms energy: -70.920268
where:
bonds (distance) C4'-P energy: -15.509
bonds (distance) P-C4' energy: -19.034
flat angles C4'-P-C4' energy: -16.956
flat angles P-C4'-P energy: -11.889
tors. eta vs tors. theta energy: -7.531
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: 1
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -175.583248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.583248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.667404 (E_RNA)
where:
Base-Base interactions energy: -119.879
where: short stacking energy: -42.963
Base-Backbone interact. energy: -0.278
local terms energy: -56.510228
where:
bonds (distance) C4'-P energy: -9.752
bonds (distance) P-C4' energy: -12.335
flat angles C4'-P-C4' energy: -14.517
flat angles P-C4'-P energy: -11.672
tors. eta vs tors. theta energy: -8.235
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: 7, replica: 7
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -146.229176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.229176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.146027 (E_RNA)
where:
Base-Base interactions energy: -93.064
where: short stacking energy: -31.258
Base-Backbone interact. energy: -0.687
local terms energy: -55.395486
where:
bonds (distance) C4'-P energy: -10.171
bonds (distance) P-C4' energy: -16.590
flat angles C4'-P-C4' energy: -9.475
flat angles P-C4'-P energy: -12.760
tors. eta vs tors. theta energy: -6.400
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: 8, replica: 4
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -95.012235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.012235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.758061 (E_RNA)
where:
Base-Base interactions energy: -50.645
where: short stacking energy: -16.577
Base-Backbone interact. energy: -0.337
local terms energy: -50.776253
where:
bonds (distance) C4'-P energy: -14.388
bonds (distance) P-C4' energy: -11.629
flat angles C4'-P-C4' energy: -12.810
flat angles P-C4'-P energy: -7.314
tors. eta vs tors. theta energy: -4.635
Dist. restrs. and SS energy: 6.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -223.673903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.673903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.952785 (E_RNA)
where:
Base-Base interactions energy: -145.645
where: short stacking energy: -59.397
Base-Backbone interact. energy: -0.386
local terms energy: -79.140169
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -15.019
flat angles C4'-P-C4' energy: -16.517
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -18.941
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -202.999159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.999159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.141172 (E_RNA)
where:
Base-Base interactions energy: -134.929
where: short stacking energy: -53.214
Base-Backbone interact. energy: 0.033
local terms energy: -69.859177
where:
bonds (distance) C4'-P energy: -15.709
bonds (distance) P-C4' energy: -15.119
flat angles C4'-P-C4' energy: -11.790
flat angles P-C4'-P energy: -14.659
tors. eta vs tors. theta energy: -12.583
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -212.091783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.091783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.550357 (E_RNA)
where:
Base-Base interactions energy: -145.142
where: short stacking energy: -59.319
Base-Backbone interact. energy: -0.368
local terms energy: -67.040575
where:
bonds (distance) C4'-P energy: -10.361
bonds (distance) P-C4' energy: -15.616
flat angles C4'-P-C4' energy: -14.504
flat angles P-C4'-P energy: -12.764
tors. eta vs tors. theta energy: -13.797
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -187.412121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.412121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.922735 (E_RNA)
where:
Base-Base interactions energy: -116.727
where: short stacking energy: -38.766
Base-Backbone interact. energy: -0.051
local terms energy: -71.145076
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -18.632
flat angles C4'-P-C4' energy: -14.454
flat angles P-C4'-P energy: -12.917
tors. eta vs tors. theta energy: -9.652
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -144.698368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.698368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.794450 (E_RNA)
where:
Base-Base interactions energy: -92.361
where: short stacking energy: -31.176
Base-Backbone interact. energy: -0.169
local terms energy: -59.264097
where:
bonds (distance) C4'-P energy: -13.342
bonds (distance) P-C4' energy: -19.020
flat angles C4'-P-C4' energy: -11.513
flat angles P-C4'-P energy: -12.319
tors. eta vs tors. theta energy: -3.069
Dist. restrs. and SS energy: 7.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -179.895513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.895513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.194065 (E_RNA)
where:
Base-Base interactions energy: -123.625
where: short stacking energy: -36.717
Base-Backbone interact. energy: 0.390
local terms energy: -56.958751
where:
bonds (distance) C4'-P energy: -14.070
bonds (distance) P-C4' energy: -18.632
flat angles C4'-P-C4' energy: -10.247
flat angles P-C4'-P energy: -4.558
tors. eta vs tors. theta energy: -9.451
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: 7, replica: 7
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -154.598232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.598232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.703854 (E_RNA)
where:
Base-Base interactions energy: -105.184
where: short stacking energy: -43.191
Base-Backbone interact. energy: 0.897
local terms energy: -52.416182
where:
bonds (distance) C4'-P energy: -13.893
bonds (distance) P-C4' energy: -11.216
flat angles C4'-P-C4' energy: -14.628
flat angles P-C4'-P energy: -5.612
tors. eta vs tors. theta energy: -7.067
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: 4
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -89.004372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.004372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.885464 (E_RNA)
where:
Base-Base interactions energy: -51.688
where: short stacking energy: -14.376
Base-Backbone interact. energy: 0.049
local terms energy: -52.227687
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -15.588
flat angles C4'-P-C4' energy: -17.948
flat angles P-C4'-P energy: -8.869
tors. eta vs tors. theta energy: 2.989
Dist. restrs. and SS energy: 13.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -221.006741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.006741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.014765 (E_RNA)
where:
Base-Base interactions energy: -146.620
where: short stacking energy: -58.969
Base-Backbone interact. energy: 0.146
local terms energy: -75.229448
where:
bonds (distance) C4'-P energy: -9.403
bonds (distance) P-C4' energy: -20.631
flat angles C4'-P-C4' energy: -19.197
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -14.210
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -222.327178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.327178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.464584 (E_RNA)
where:
Base-Base interactions energy: -139.852
where: short stacking energy: -49.534
Base-Backbone interact. energy: -0.985
local terms energy: -82.020532
where:
bonds (distance) C4'-P energy: -17.952
bonds (distance) P-C4' energy: -20.475
flat angles C4'-P-C4' energy: -18.255
flat angles P-C4'-P energy: -12.805
tors. eta vs tors. theta energy: -12.534
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -207.810569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.810569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.043749 (E_RNA)
where:
Base-Base interactions energy: -141.113
where: short stacking energy: -57.575
Base-Backbone interact. energy: -0.170
local terms energy: -68.811283
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -14.362
flat angles C4'-P-C4' energy: -13.472
flat angles P-C4'-P energy: -11.387
tors. eta vs tors. theta energy: -13.317
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -162.666652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.666652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.618630 (E_RNA)
where:
Base-Base interactions energy: -104.154
where: short stacking energy: -37.553
Base-Backbone interact. energy: -0.227
local terms energy: -64.863659
where:
bonds (distance) C4'-P energy: -15.672
bonds (distance) P-C4' energy: -20.504
flat angles C4'-P-C4' energy: -9.848
flat angles P-C4'-P energy: -10.749
tors. eta vs tors. theta energy: -8.091
Dist. restrs. and SS energy: 5.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -184.689726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.689726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.590656 (E_RNA)
where:
Base-Base interactions energy: -124.934
where: short stacking energy: -41.855
Base-Backbone interact. energy: 0.399
local terms energy: -61.055740
where:
bonds (distance) C4'-P energy: -12.248
bonds (distance) P-C4' energy: -12.416
flat angles C4'-P-C4' energy: -14.841
flat angles P-C4'-P energy: -10.649
tors. eta vs tors. theta energy: -10.902
Dist. restrs. and SS energy: 0.901 (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: 5
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -187.142442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.142442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.131725 (E_RNA)
where:
Base-Base interactions energy: -120.410
where: short stacking energy: -49.590
Base-Backbone interact. energy: -0.442
local terms energy: -67.279168
where:
bonds (distance) C4'-P energy: -14.815
bonds (distance) P-C4' energy: -11.460
flat angles C4'-P-C4' energy: -16.300
flat angles P-C4'-P energy: -11.479
tors. eta vs tors. theta energy: -13.225
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: 7, replica: 7
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -176.382097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.382097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.327083 (E_RNA)
where:
Base-Base interactions energy: -113.223
where: short stacking energy: -44.028
Base-Backbone interact. energy: -0.542
local terms energy: -64.561573
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -16.890
flat angles C4'-P-C4' energy: -7.990
flat angles P-C4'-P energy: -13.263
tors. eta vs tors. theta energy: -10.163
Dist. restrs. and SS energy: 1.945 (S_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: 315
Temperature: 1.350000
Total energy: -52.170114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -52.170114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -69.436800 (E_RNA)
where:
Base-Base interactions energy: -30.618
where: short stacking energy: -6.516
Base-Backbone interact. energy: -0.836
local terms energy: -39.475010
where:
bonds (distance) C4'-P energy: -12.927
bonds (distance) P-C4' energy: -12.597
flat angles C4'-P-C4' energy: -16.752
flat angles P-C4'-P energy: -9.074
tors. eta vs tors. theta energy: 11.875
Dist. restrs. and SS energy: 17.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -219.008424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.008424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.557065 (E_RNA)
where:
Base-Base interactions energy: -145.413
where: short stacking energy: -54.435
Base-Backbone interact. energy: -0.635
local terms energy: -73.567182
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -12.616
flat angles P-C4'-P energy: -12.062
tors. eta vs tors. theta energy: -13.780
Dist. restrs. and SS energy: 0.549 (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: 6
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -219.042945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.042945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.226022 (E_RNA)
where:
Base-Base interactions energy: -139.030
where: short stacking energy: -57.080
Base-Backbone interact. energy: -0.553
local terms energy: -79.688472
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -17.612
flat angles P-C4'-P energy: -9.628
tors. eta vs tors. theta energy: -16.424
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -211.774971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.774971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.964437 (E_RNA)
where:
Base-Base interactions energy: -139.003
where: short stacking energy: -53.307
Base-Backbone interact. energy: -0.143
local terms energy: -73.565590
where:
bonds (distance) C4'-P energy: -11.603
bonds (distance) P-C4' energy: -19.201
flat angles C4'-P-C4' energy: -19.725
flat angles P-C4'-P energy: -8.882
tors. eta vs tors. theta energy: -14.155
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -164.423801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.423801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.900732 (E_RNA)
where:
Base-Base interactions energy: -116.190
where: short stacking energy: -50.731
Base-Backbone interact. energy: -0.604
local terms energy: -52.106692
where:
bonds (distance) C4'-P energy: -12.074
bonds (distance) P-C4' energy: -11.228
flat angles C4'-P-C4' energy: -15.537
flat angles P-C4'-P energy: -8.099
tors. eta vs tors. theta energy: -5.170
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: 5, replica: 5
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -194.122036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.122036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.922683 (E_RNA)
where:
Base-Base interactions energy: -122.307
where: short stacking energy: -47.820
Base-Backbone interact. energy: -0.536
local terms energy: -72.079901
where:
bonds (distance) C4'-P energy: -15.208
bonds (distance) P-C4' energy: -19.813
flat angles C4'-P-C4' energy: -11.888
flat angles P-C4'-P energy: -12.542
tors. eta vs tors. theta energy: -12.629
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -173.696336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.696336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.010451 (E_RNA)
where:
Base-Base interactions energy: -117.120
where: short stacking energy: -44.042
Base-Backbone interact. energy: 1.200
local terms energy: -59.014949
where:
bonds (distance) C4'-P energy: -10.841
bonds (distance) P-C4' energy: -11.807
flat angles C4'-P-C4' energy: -18.721
flat angles P-C4'-P energy: -6.932
tors. eta vs tors. theta energy: -10.715
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -162.663136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.663136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.806215 (E_RNA)
where:
Base-Base interactions energy: -111.318
where: short stacking energy: -43.620
Base-Backbone interact. energy: -0.695
local terms energy: -53.792499
where:
bonds (distance) C4'-P energy: -14.131
bonds (distance) P-C4' energy: -14.476
flat angles C4'-P-C4' energy: -8.560
flat angles P-C4'-P energy: -10.348
tors. eta vs tors. theta energy: -6.277
Dist. restrs. and SS energy: 3.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -75.372720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.372720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.127748 (E_RNA)
where:
Base-Base interactions energy: -46.458
where: short stacking energy: -25.439
Base-Backbone interact. energy: 2.906
local terms energy: -44.063456
where:
bonds (distance) C4'-P energy: -12.705
bonds (distance) P-C4' energy: -16.097
flat angles C4'-P-C4' energy: -8.937
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: 3.134
Dist. restrs. and SS energy: 11.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -225.784048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.784048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.946540 (E_RNA)
where:
Base-Base interactions energy: -149.032
where: short stacking energy: -55.794
Base-Backbone interact. energy: 0.007
local terms energy: -78.311339
where:
bonds (distance) C4'-P energy: -16.294
bonds (distance) P-C4' energy: -14.609
flat angles C4'-P-C4' energy: -15.188
flat angles P-C4'-P energy: -15.874
tors. eta vs tors. theta energy: -16.347
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -226.125292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.125292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.435701 (E_RNA)
where:
Base-Base interactions energy: -145.416
where: short stacking energy: -59.116
Base-Backbone interact. energy: -0.260
local terms energy: -80.760402
where:
bonds (distance) C4'-P energy: -16.505
bonds (distance) P-C4' energy: -15.104
flat angles C4'-P-C4' energy: -15.926
flat angles P-C4'-P energy: -13.872
tors. eta vs tors. theta energy: -19.353
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -199.945092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.945092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.085221 (E_RNA)
where:
Base-Base interactions energy: -131.076
where: short stacking energy: -49.365
Base-Backbone interact. energy: -0.171
local terms energy: -69.031382
where:
bonds (distance) C4'-P energy: -12.373
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -16.412
flat angles P-C4'-P energy: -11.405
tors. eta vs tors. theta energy: -11.280
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -179.704342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.704342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.822285 (E_RNA)
where:
Base-Base interactions energy: -110.407
where: short stacking energy: -43.243
Base-Backbone interact. energy: 0.213
local terms energy: -70.832352
where:
bonds (distance) C4'-P energy: -17.643
bonds (distance) P-C4' energy: -13.111
flat angles C4'-P-C4' energy: -16.842
flat angles P-C4'-P energy: -12.487
tors. eta vs tors. theta energy: -10.750
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -152.823970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.823970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.475875 (E_RNA)
where:
Base-Base interactions energy: -99.383
where: short stacking energy: -35.256
Base-Backbone interact. energy: -0.475
local terms energy: -55.617519
where:
bonds (distance) C4'-P energy: -15.223
bonds (distance) P-C4' energy: -20.694
flat angles C4'-P-C4' energy: -9.388
flat angles P-C4'-P energy: -4.300
tors. eta vs tors. theta energy: -6.013
Dist. restrs. and SS energy: 2.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -168.200076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.200076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.521962 (E_RNA)
where:
Base-Base interactions energy: -107.780
where: short stacking energy: -37.675
Base-Backbone interact. energy: -0.552
local terms energy: -62.190241
where:
bonds (distance) C4'-P energy: -17.121
bonds (distance) P-C4' energy: -12.291
flat angles C4'-P-C4' energy: -15.961
flat angles P-C4'-P energy: -3.478
tors. eta vs tors. theta energy: -13.340
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -176.267819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.267819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.512797 (E_RNA)
where:
Base-Base interactions energy: -119.345
where: short stacking energy: -39.560
Base-Backbone interact. energy: -0.043
local terms energy: -57.890649
where:
bonds (distance) C4'-P energy: -12.472
bonds (distance) P-C4' energy: -15.969
flat angles C4'-P-C4' energy: -10.183
flat angles P-C4'-P energy: -12.277
tors. eta vs tors. theta energy: -6.990
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -87.251148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.251148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.399519 (E_RNA)
where:
Base-Base interactions energy: -46.395
where: short stacking energy: -19.674
Base-Backbone interact. energy: -0.994
local terms energy: -56.010320
where:
bonds (distance) C4'-P energy: -19.771
bonds (distance) P-C4' energy: -12.709
flat angles C4'-P-C4' energy: -12.611
flat angles P-C4'-P energy: -8.651
tors. eta vs tors. theta energy: -2.269
Dist. restrs. and SS energy: 16.148 (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: 6
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -232.018886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.018886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.957254 (E_RNA)
where:
Base-Base interactions energy: -150.217
where: short stacking energy: -64.230
Base-Backbone interact. energy: -0.344
local terms energy: -82.396125
where:
bonds (distance) C4'-P energy: -14.801
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -18.813
flat angles P-C4'-P energy: -11.711
tors. eta vs tors. theta energy: -17.728
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -214.710516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.710516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.184204 (E_RNA)
where:
Base-Base interactions energy: -147.196
where: short stacking energy: -51.960
Base-Backbone interact. energy: -1.013
local terms energy: -66.975790
where:
bonds (distance) C4'-P energy: -12.725
bonds (distance) P-C4' energy: -14.333
flat angles C4'-P-C4' energy: -15.598
flat angles P-C4'-P energy: -11.490
tors. eta vs tors. theta energy: -12.830
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: 8
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -203.383529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.383529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.412458 (E_RNA)
where:
Base-Base interactions energy: -139.036
where: short stacking energy: -56.348
Base-Backbone interact. energy: -0.211
local terms energy: -66.132480
where:
bonds (distance) C4'-P energy: -11.018
bonds (distance) P-C4' energy: -17.539
flat angles C4'-P-C4' energy: -15.385
flat angles P-C4'-P energy: -9.332
tors. eta vs tors. theta energy: -12.858
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -188.957196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.957196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.160929 (E_RNA)
where:
Base-Base interactions energy: -123.651
where: short stacking energy: -49.021
Base-Backbone interact. energy: -0.285
local terms energy: -65.225087
where:
bonds (distance) C4'-P energy: -13.888
bonds (distance) P-C4' energy: -12.633
flat angles C4'-P-C4' energy: -14.644
flat angles P-C4'-P energy: -12.527
tors. eta vs tors. theta energy: -11.533
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: 5, replica: 7
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -187.041621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.041621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.369641 (E_RNA)
where:
Base-Base interactions energy: -126.357
where: short stacking energy: -52.821
Base-Backbone interact. energy: -0.616
local terms energy: -61.396664
where:
bonds (distance) C4'-P energy: -14.858
bonds (distance) P-C4' energy: -18.008
flat angles C4'-P-C4' energy: -10.986
flat angles P-C4'-P energy: -6.703
tors. eta vs tors. theta energy: -10.842
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -144.855062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.855062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.154176 (E_RNA)
where:
Base-Base interactions energy: -91.052
where: short stacking energy: -30.933
Base-Backbone interact. energy: -0.307
local terms energy: -57.561242
where:
bonds (distance) C4'-P energy: -13.887
bonds (distance) P-C4' energy: -18.734
flat angles C4'-P-C4' energy: -16.441
flat angles P-C4'-P energy: -8.069
tors. eta vs tors. theta energy: -0.431
Dist. restrs. and SS energy: 3.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -177.235887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.235887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.224344 (E_RNA)
where:
Base-Base interactions energy: -112.804
where: short stacking energy: -44.168
Base-Backbone interact. energy: -1.066
local terms energy: -64.546841
where:
bonds (distance) C4'-P energy: -13.573
bonds (distance) P-C4' energy: -16.567
flat angles C4'-P-C4' energy: -10.966
flat angles P-C4'-P energy: -11.750
tors. eta vs tors. theta energy: -11.690
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -117.953100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.953100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.281009 (E_RNA)
where:
Base-Base interactions energy: -75.642
where: short stacking energy: -26.990
Base-Backbone interact. energy: 2.353
local terms energy: -55.536947
where:
bonds (distance) C4'-P energy: -15.508
bonds (distance) P-C4' energy: -13.557
flat angles C4'-P-C4' energy: -14.064
flat angles P-C4'-P energy: -8.547
tors. eta vs tors. theta energy: -3.860
Dist. restrs. and SS energy: 9.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -217.439453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.439453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.256266 (E_RNA)
where:
Base-Base interactions energy: -136.495
where: short stacking energy: -62.706
Base-Backbone interact. energy: 0.969
local terms energy: -82.731008
where:
bonds (distance) C4'-P energy: -20.491
bonds (distance) P-C4' energy: -17.476
flat angles C4'-P-C4' energy: -17.168
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -15.550
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -213.462777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.462777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.966485 (E_RNA)
where:
Base-Base interactions energy: -137.872
where: short stacking energy: -61.298
Base-Backbone interact. energy: -0.004
local terms energy: -76.427028
where:
bonds (distance) C4'-P energy: -16.156
bonds (distance) P-C4' energy: -18.614
flat angles C4'-P-C4' energy: -16.310
flat angles P-C4'-P energy: -8.315
tors. eta vs tors. theta energy: -17.032
Dist. restrs. and SS energy: 0.504 (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: 3
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -198.754453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.754453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.926456 (E_RNA)
where:
Base-Base interactions energy: -135.279
where: short stacking energy: -57.064
Base-Backbone interact. energy: -0.359
local terms energy: -65.288305
where:
bonds (distance) C4'-P energy: -15.038
bonds (distance) P-C4' energy: -17.034
flat angles C4'-P-C4' energy: -13.785
flat angles P-C4'-P energy: -8.451
tors. eta vs tors. theta energy: -10.980
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -185.615256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.615256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.710032 (E_RNA)
where:
Base-Base interactions energy: -125.689
where: short stacking energy: -42.689
Base-Backbone interact. energy: 0.919
local terms energy: -60.940314
where:
bonds (distance) C4'-P energy: -15.973
bonds (distance) P-C4' energy: -16.974
flat angles C4'-P-C4' energy: -10.588
flat angles P-C4'-P energy: -11.222
tors. eta vs tors. theta energy: -6.184
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -192.359853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.359853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.906553 (E_RNA)
where:
Base-Base interactions energy: -125.410
where: short stacking energy: -50.550
Base-Backbone interact. energy: -0.530
local terms energy: -67.606102
where:
bonds (distance) C4'-P energy: -15.142
bonds (distance) P-C4' energy: -17.317
flat angles C4'-P-C4' energy: -16.679
flat angles P-C4'-P energy: -11.455
tors. eta vs tors. theta energy: -7.013
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -182.591344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.591344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.994334 (E_RNA)
where:
Base-Base interactions energy: -119.090
where: short stacking energy: -44.700
Base-Backbone interact. energy: -0.234
local terms energy: -64.088080
where:
bonds (distance) C4'-P energy: -15.159
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -13.305
flat angles P-C4'-P energy: -8.376
tors. eta vs tors. theta energy: -7.878
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -136.671813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.671813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.177597 (E_RNA)
where:
Base-Base interactions energy: -81.592
where: short stacking energy: -32.310
Base-Backbone interact. energy: -0.207
local terms energy: -57.378559
where:
bonds (distance) C4'-P energy: -14.580
bonds (distance) P-C4' energy: -13.521
flat angles C4'-P-C4' energy: -12.345
flat angles P-C4'-P energy: -10.393
tors. eta vs tors. theta energy: -6.540
Dist. restrs. and SS energy: 2.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -134.393525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.393525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.411500 (E_RNA)
where:
Base-Base interactions energy: -91.342
where: short stacking energy: -34.607
Base-Backbone interact. energy: -0.285
local terms energy: -53.023818
where:
bonds (distance) C4'-P energy: -14.288
bonds (distance) P-C4' energy: -14.038
flat angles C4'-P-C4' energy: -15.775
flat angles P-C4'-P energy: -3.128
tors. eta vs tors. theta energy: -5.795
Dist. restrs. and SS energy: 10.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -229.798072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.798072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.845477 (E_RNA)
where:
Base-Base interactions energy: -150.867
where: short stacking energy: -60.388
Base-Backbone interact. energy: -0.310
local terms energy: -78.667952
where:
bonds (distance) C4'-P energy: -12.748
bonds (distance) P-C4' energy: -16.223
flat angles C4'-P-C4' energy: -19.204
flat angles P-C4'-P energy: -13.084
tors. eta vs tors. theta energy: -17.410
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -224.152998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.152998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.316084 (E_RNA)
where:
Base-Base interactions energy: -134.747
where: short stacking energy: -58.588
Base-Backbone interact. energy: -0.304
local terms energy: -89.264304
where:
bonds (distance) C4'-P energy: -20.429
bonds (distance) P-C4' energy: -21.716
flat angles C4'-P-C4' energy: -17.484
flat angles P-C4'-P energy: -13.705
tors. eta vs tors. theta energy: -15.930
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -211.226661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.226661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.769165 (E_RNA)
where:
Base-Base interactions energy: -139.916
where: short stacking energy: -53.364
Base-Backbone interact. energy: -0.542
local terms energy: -71.311107
where:
bonds (distance) C4'-P energy: -12.394
bonds (distance) P-C4' energy: -19.224
flat angles C4'-P-C4' energy: -15.841
flat angles P-C4'-P energy: -10.039
tors. eta vs tors. theta energy: -13.813
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -193.932888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.932888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.330233 (E_RNA)
where:
Base-Base interactions energy: -123.482
where: short stacking energy: -45.604
Base-Backbone interact. energy: -0.331
local terms energy: -71.517674
where:
bonds (distance) C4'-P energy: -18.011
bonds (distance) P-C4' energy: -12.858
flat angles C4'-P-C4' energy: -17.963
flat angles P-C4'-P energy: -13.540
tors. eta vs tors. theta energy: -9.145
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -180.042442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.042442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.441484 (E_RNA)
where:
Base-Base interactions energy: -115.238
where: short stacking energy: -47.471
Base-Backbone interact. energy: 0.491
local terms energy: -70.417527
where:
bonds (distance) C4'-P energy: -19.602
bonds (distance) P-C4' energy: -15.939
flat angles C4'-P-C4' energy: -9.225
flat angles P-C4'-P energy: -13.028
tors. eta vs tors. theta energy: -12.624
Dist. restrs. and SS energy: 4.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -184.228257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.228257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.236018 (E_RNA)
where:
Base-Base interactions energy: -120.882
where: short stacking energy: -46.635
Base-Backbone interact. energy: -0.864
local terms energy: -64.489956
where:
bonds (distance) C4'-P energy: -13.417
bonds (distance) P-C4' energy: -16.681
flat angles C4'-P-C4' energy: -11.304
flat angles P-C4'-P energy: -10.914
tors. eta vs tors. theta energy: -12.173
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -141.006348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.006348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.168028 (E_RNA)
where:
Base-Base interactions energy: -98.120
where: short stacking energy: -27.044
Base-Backbone interact. energy: -0.517
local terms energy: -46.531142
where:
bonds (distance) C4'-P energy: -10.312
bonds (distance) P-C4' energy: -12.906
flat angles C4'-P-C4' energy: -15.185
flat angles P-C4'-P energy: -7.337
tors. eta vs tors. theta energy: -0.791
Dist. restrs. and SS energy: 4.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -122.770841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.770841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.420896 (E_RNA)
where:
Base-Base interactions energy: -85.985
where: short stacking energy: -34.447
Base-Backbone interact. energy: -0.976
local terms energy: -46.460258
where:
bonds (distance) C4'-P energy: -6.072
bonds (distance) P-C4' energy: -15.547
flat angles C4'-P-C4' energy: -8.110
flat angles P-C4'-P energy: -8.766
tors. eta vs tors. theta energy: -7.966
Dist. restrs. and SS energy: 10.650 (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: 6
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -236.496057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.496057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.650591 (E_RNA)
where:
Base-Base interactions energy: -158.745
where: short stacking energy: -68.114
Base-Backbone interact. energy: -0.332
local terms energy: -77.573637
where:
bonds (distance) C4'-P energy: -15.722
bonds (distance) P-C4' energy: -14.495
flat angles C4'-P-C4' energy: -14.947
flat angles P-C4'-P energy: -15.612
tors. eta vs tors. theta energy: -16.797
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: 7
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -204.718117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.718117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.227189 (E_RNA)
where:
Base-Base interactions energy: -132.097
where: short stacking energy: -52.157
Base-Backbone interact. energy: -0.563
local terms energy: -72.567493
where:
bonds (distance) C4'-P energy: -14.484
bonds (distance) P-C4' energy: -18.121
flat angles C4'-P-C4' energy: -16.742
flat angles P-C4'-P energy: -10.125
tors. eta vs tors. theta energy: -13.096
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -209.599364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.599364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.168598 (E_RNA)
where:
Base-Base interactions energy: -132.617
where: short stacking energy: -52.974
Base-Backbone interact. energy: -0.236
local terms energy: -77.466821
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -17.561
flat angles P-C4'-P energy: -8.000
tors. eta vs tors. theta energy: -15.602
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -189.221396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.221396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.136924 (E_RNA)
where:
Base-Base interactions energy: -128.610
where: short stacking energy: -53.074
Base-Backbone interact. energy: -0.424
local terms energy: -62.102752
where:
bonds (distance) C4'-P energy: -10.364
bonds (distance) P-C4' energy: -19.858
flat angles C4'-P-C4' energy: -13.572
flat angles P-C4'-P energy: -9.466
tors. eta vs tors. theta energy: -8.843
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -175.555415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.555415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.310583 (E_RNA)
where:
Base-Base interactions energy: -118.119
where: short stacking energy: -44.938
Base-Backbone interact. energy: -0.229
local terms energy: -57.962989
where:
bonds (distance) C4'-P energy: -12.433
bonds (distance) P-C4' energy: -15.966
flat angles C4'-P-C4' energy: -10.301
flat angles P-C4'-P energy: -7.074
tors. eta vs tors. theta energy: -12.188
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -137.935774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.935774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.143862 (E_RNA)
where:
Base-Base interactions energy: -86.633
where: short stacking energy: -32.688
Base-Backbone interact. energy: -0.347
local terms energy: -59.166715
where:
bonds (distance) C4'-P energy: -14.355
bonds (distance) P-C4' energy: -13.190
flat angles C4'-P-C4' energy: -14.183
flat angles P-C4'-P energy: -9.740
tors. eta vs tors. theta energy: -7.698
Dist. restrs. and SS energy: 8.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -179.929162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.929162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.862869 (E_RNA)
where:
Base-Base interactions energy: -120.014
where: short stacking energy: -55.917
Base-Backbone interact. energy: 2.240
local terms energy: -65.251520
where:
bonds (distance) C4'-P energy: -15.606
bonds (distance) P-C4' energy: -17.309
flat angles C4'-P-C4' energy: -10.695
flat angles P-C4'-P energy: -10.324
tors. eta vs tors. theta energy: -11.317
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -76.416045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.416045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.727621 (E_RNA)
where:
Base-Base interactions energy: -60.228
where: short stacking energy: -14.705
Base-Backbone interact. energy: -0.354
local terms energy: -23.146248
where:
bonds (distance) C4'-P energy: -9.312
bonds (distance) P-C4' energy: -7.900
flat angles C4'-P-C4' energy: -1.324
flat angles P-C4'-P energy: -4.884
tors. eta vs tors. theta energy: 0.274
Dist. restrs. and SS energy: 7.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -238.570818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.570818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.862070 (E_RNA)
where:
Base-Base interactions energy: -150.866
where: short stacking energy: -68.152
Base-Backbone interact. energy: -0.316
local terms energy: -87.679599
where:
bonds (distance) C4'-P energy: -14.811
bonds (distance) P-C4' energy: -19.501
flat angles C4'-P-C4' energy: -19.163
flat angles P-C4'-P energy: -13.715
tors. eta vs tors. theta energy: -20.490
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -210.377506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.377506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.777488 (E_RNA)
where:
Base-Base interactions energy: -139.011
where: short stacking energy: -53.596
Base-Backbone interact. energy: -0.755
local terms energy: -71.011455
where:
bonds (distance) C4'-P energy: -15.286
bonds (distance) P-C4' energy: -15.870
flat angles C4'-P-C4' energy: -16.220
flat angles P-C4'-P energy: -9.446
tors. eta vs tors. theta energy: -14.189
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -196.284087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.284087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.507443 (E_RNA)
where:
Base-Base interactions energy: -123.659
where: short stacking energy: -48.384
Base-Backbone interact. energy: 0.037
local terms energy: -72.885571
where:
bonds (distance) C4'-P energy: -18.209
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -17.015
flat angles P-C4'-P energy: -9.605
tors. eta vs tors. theta energy: -10.132
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: 3
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -190.962468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.962468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.742446 (E_RNA)
where:
Base-Base interactions energy: -127.182
where: short stacking energy: -47.746
Base-Backbone interact. energy: 0.332
local terms energy: -65.891977
where:
bonds (distance) C4'-P energy: -17.362
bonds (distance) P-C4' energy: -13.152
flat angles C4'-P-C4' energy: -13.738
flat angles P-C4'-P energy: -8.811
tors. eta vs tors. theta energy: -12.829
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -181.440655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.440655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.184679 (E_RNA)
where:
Base-Base interactions energy: -115.547
where: short stacking energy: -47.745
Base-Backbone interact. energy: -0.136
local terms energy: -68.501741
where:
bonds (distance) C4'-P energy: -14.410
bonds (distance) P-C4' energy: -19.460
flat angles C4'-P-C4' energy: -10.938
flat angles P-C4'-P energy: -9.630
tors. eta vs tors. theta energy: -14.064
Dist. restrs. and SS energy: 2.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -122.397954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.397954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.232888 (E_RNA)
where:
Base-Base interactions energy: -76.795
where: short stacking energy: -28.073
Base-Backbone interact. energy: -0.528
local terms energy: -55.909876
where:
bonds (distance) C4'-P energy: -10.829
bonds (distance) P-C4' energy: -15.522
flat angles C4'-P-C4' energy: -16.433
flat angles P-C4'-P energy: -3.121
tors. eta vs tors. theta energy: -10.005
Dist. restrs. and SS energy: 10.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -187.940159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.940159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.763485 (E_RNA)
where:
Base-Base interactions energy: -118.915
where: short stacking energy: -38.908
Base-Backbone interact. energy: -0.934
local terms energy: -68.914974
where:
bonds (distance) C4'-P energy: -13.938
bonds (distance) P-C4' energy: -18.168
flat angles C4'-P-C4' energy: -14.695
flat angles P-C4'-P energy: -7.443
tors. eta vs tors. theta energy: -14.671
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: 8, replica: 1
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -92.307212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.307212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.149708 (E_RNA)
where:
Base-Base interactions energy: -47.046
where: short stacking energy: -22.672
Base-Backbone interact. energy: -0.652
local terms energy: -54.451987
where:
bonds (distance) C4'-P energy: -15.196
bonds (distance) P-C4' energy: -12.399
flat angles C4'-P-C4' energy: -16.288
flat angles P-C4'-P energy: -11.128
tors. eta vs tors. theta energy: 0.558
Dist. restrs. and SS energy: 9.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -228.305441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.305441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.033988 (E_RNA)
where:
Base-Base interactions energy: -153.834
where: short stacking energy: -68.055
Base-Backbone interact. energy: 0.476
local terms energy: -75.676327
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -14.778
flat angles C4'-P-C4' energy: -13.743
flat angles P-C4'-P energy: -11.035
tors. eta vs tors. theta energy: -17.058
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -212.706559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.706559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.279020 (E_RNA)
where:
Base-Base interactions energy: -137.348
where: short stacking energy: -54.529
Base-Backbone interact. energy: -0.159
local terms energy: -75.771970
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -18.481
flat angles C4'-P-C4' energy: -17.997
flat angles P-C4'-P energy: -12.938
tors. eta vs tors. theta energy: -11.355
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -210.957235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.957235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.300759 (E_RNA)
where:
Base-Base interactions energy: -137.706
where: short stacking energy: -56.644
Base-Backbone interact. energy: -0.963
local terms energy: -72.632036
where:
bonds (distance) C4'-P energy: -16.954
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -13.805
flat angles P-C4'-P energy: -10.958
tors. eta vs tors. theta energy: -13.100
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: 4, replica: 3
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -200.876161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.876161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.160852 (E_RNA)
where:
Base-Base interactions energy: -126.251
where: short stacking energy: -45.886
Base-Backbone interact. energy: -0.277
local terms energy: -75.094996
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -18.344
flat angles C4'-P-C4' energy: -15.392
flat angles P-C4'-P energy: -14.708
tors. eta vs tors. theta energy: -9.058
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -178.003488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.003488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.457309 (E_RNA)
where:
Base-Base interactions energy: -120.344
where: short stacking energy: -49.871
Base-Backbone interact. energy: -1.042
local terms energy: -60.632448
where:
bonds (distance) C4'-P energy: -12.392
bonds (distance) P-C4' energy: -17.416
flat angles C4'-P-C4' energy: -9.620
flat angles P-C4'-P energy: -5.542
tors. eta vs tors. theta energy: -15.662
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -177.373553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.373553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.847073 (E_RNA)
where:
Base-Base interactions energy: -116.685
where: short stacking energy: -39.060
Base-Backbone interact. energy: -0.244
local terms energy: -60.917729
where:
bonds (distance) C4'-P energy: -11.433
bonds (distance) P-C4' energy: -12.477
flat angles C4'-P-C4' energy: -15.242
flat angles P-C4'-P energy: -10.212
tors. eta vs tors. theta energy: -11.554
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: 7, replica: 4
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -116.550683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.550683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.808097 (E_RNA)
where:
Base-Base interactions energy: -68.708
where: short stacking energy: -21.060
Base-Backbone interact. energy: -1.267
local terms energy: -55.832795
where:
bonds (distance) C4'-P energy: -15.527
bonds (distance) P-C4' energy: -16.052
flat angles C4'-P-C4' energy: -14.444
flat angles P-C4'-P energy: -8.193
tors. eta vs tors. theta energy: -1.616
Dist. restrs. and SS energy: 9.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -72.743601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.743601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.725788 (E_RNA)
where:
Base-Base interactions energy: -48.844
where: short stacking energy: -23.229
Base-Backbone interact. energy: -0.213
local terms energy: -31.669091
where:
bonds (distance) C4'-P energy: -7.649
bonds (distance) P-C4' energy: -15.625
flat angles C4'-P-C4' energy: -4.664
flat angles P-C4'-P energy: -3.248
tors. eta vs tors. theta energy: -0.482
Dist. restrs. and SS energy: 7.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -208.030143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.030143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.912616 (E_RNA)
where:
Base-Base interactions energy: -131.735
where: short stacking energy: -52.855
Base-Backbone interact. energy: -0.112
local terms energy: -77.065382
where:
bonds (distance) C4'-P energy: -16.706
bonds (distance) P-C4' energy: -19.270
flat angles C4'-P-C4' energy: -16.415
flat angles P-C4'-P energy: -13.920
tors. eta vs tors. theta energy: -10.754
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -218.307826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.307826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.374331 (E_RNA)
where:
Base-Base interactions energy: -143.623
where: short stacking energy: -57.436
Base-Backbone interact. energy: -0.500
local terms energy: -74.251680
where:
bonds (distance) C4'-P energy: -19.220
bonds (distance) P-C4' energy: -17.526
flat angles C4'-P-C4' energy: -12.997
flat angles P-C4'-P energy: -10.732
tors. eta vs tors. theta energy: -13.776
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -198.962846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.962846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.328199 (E_RNA)
where:
Base-Base interactions energy: -132.254
where: short stacking energy: -50.790
Base-Backbone interact. energy: -0.190
local terms energy: -67.083959
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -17.648
flat angles C4'-P-C4' energy: -15.542
flat angles P-C4'-P energy: -8.333
tors. eta vs tors. theta energy: -10.510
Dist. restrs. and SS energy: 0.365 (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: 7
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -200.891063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.891063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.006477 (E_RNA)
where:
Base-Base interactions energy: -140.090
where: short stacking energy: -54.139
Base-Backbone interact. energy: -0.531
local terms energy: -60.385696
where:
bonds (distance) C4'-P energy: -11.160
bonds (distance) P-C4' energy: -15.081
flat angles C4'-P-C4' energy: -11.954
flat angles P-C4'-P energy: -10.111
tors. eta vs tors. theta energy: -12.079
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -165.607853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.607853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.200709 (E_RNA)
where:
Base-Base interactions energy: -104.859
where: short stacking energy: -33.239
Base-Backbone interact. energy: -0.802
local terms energy: -60.540473
where:
bonds (distance) C4'-P energy: -14.624
bonds (distance) P-C4' energy: -18.929
flat angles C4'-P-C4' energy: -9.333
flat angles P-C4'-P energy: -8.952
tors. eta vs tors. theta energy: -8.703
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: 6, replica: 2
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -188.979666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.979666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.123798 (E_RNA)
where:
Base-Base interactions energy: -132.195
where: short stacking energy: -53.817
Base-Backbone interact. energy: -0.451
local terms energy: -56.953917
where:
bonds (distance) C4'-P energy: -6.838
bonds (distance) P-C4' energy: -14.999
flat angles C4'-P-C4' energy: -14.986
flat angles P-C4'-P energy: -8.656
tors. eta vs tors. theta energy: -11.476
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -125.638167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.638167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.783195 (E_RNA)
where:
Base-Base interactions energy: -69.413
where: short stacking energy: -18.973
Base-Backbone interact. energy: -0.306
local terms energy: -61.064338
where:
bonds (distance) C4'-P energy: -16.007
bonds (distance) P-C4' energy: -19.779
flat angles C4'-P-C4' energy: -13.041
flat angles P-C4'-P energy: -8.623
tors. eta vs tors. theta energy: -3.613
Dist. restrs. and SS energy: 5.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -97.671808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.671808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.807519 (E_RNA)
where:
Base-Base interactions energy: -63.970
where: short stacking energy: -22.456
Base-Backbone interact. energy: -0.598
local terms energy: -43.736535
where:
bonds (distance) C4'-P energy: -13.518
bonds (distance) P-C4' energy: -12.974
flat angles C4'-P-C4' energy: -10.343
flat angles P-C4'-P energy: -8.252
tors. eta vs tors. theta energy: 1.351
Dist. restrs. and SS energy: 9.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -201.937091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.937091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.186710 (E_RNA)
where:
Base-Base interactions energy: -136.218
where: short stacking energy: -52.139
Base-Backbone interact. energy: -0.080
local terms energy: -65.888080
where:
bonds (distance) C4'-P energy: -11.330
bonds (distance) P-C4' energy: -15.913
flat angles C4'-P-C4' energy: -15.417
flat angles P-C4'-P energy: -12.993
tors. eta vs tors. theta energy: -10.235
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -210.605072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.605072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.937696 (E_RNA)
where:
Base-Base interactions energy: -139.446
where: short stacking energy: -57.351
Base-Backbone interact. energy: -0.129
local terms energy: -71.774446
where:
bonds (distance) C4'-P energy: -14.728
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -14.868
flat angles P-C4'-P energy: -13.604
tors. eta vs tors. theta energy: -11.309
Dist. restrs. and SS energy: 0.333 (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: 6
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -217.462548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.462548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.482010 (E_RNA)
where:
Base-Base interactions energy: -136.321
where: short stacking energy: -52.007
Base-Backbone interact. energy: -0.447
local terms energy: -80.714751
where:
bonds (distance) C4'-P energy: -17.134
bonds (distance) P-C4' energy: -17.894
flat angles C4'-P-C4' energy: -15.570
flat angles P-C4'-P energy: -15.186
tors. eta vs tors. theta energy: -14.932
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -178.048373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.048373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.089503 (E_RNA)
where:
Base-Base interactions energy: -121.601
where: short stacking energy: -45.257
Base-Backbone interact. energy: -0.737
local terms energy: -59.751156
where:
bonds (distance) C4'-P energy: -6.246
bonds (distance) P-C4' energy: -16.309
flat angles C4'-P-C4' energy: -12.432
flat angles P-C4'-P energy: -13.009
tors. eta vs tors. theta energy: -11.755
Dist. restrs. and SS energy: 4.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -189.111372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.111372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.738297 (E_RNA)
where:
Base-Base interactions energy: -120.236
where: short stacking energy: -45.053
Base-Backbone interact. energy: -0.695
local terms energy: -70.807849
where:
bonds (distance) C4'-P energy: -18.089
bonds (distance) P-C4' energy: -16.238
flat angles C4'-P-C4' energy: -15.628
flat angles P-C4'-P energy: -10.727
tors. eta vs tors. theta energy: -10.126
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -140.058136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.058136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.088012 (E_RNA)
where:
Base-Base interactions energy: -98.026
where: short stacking energy: -27.581
Base-Backbone interact. energy: -0.259
local terms energy: -48.778733
where:
bonds (distance) C4'-P energy: -15.573
bonds (distance) P-C4' energy: -6.480
flat angles C4'-P-C4' energy: -12.499
flat angles P-C4'-P energy: -9.164
tors. eta vs tors. theta energy: -5.063
Dist. restrs. and SS energy: 6.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -170.816430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.816430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.298160 (E_RNA)
where:
Base-Base interactions energy: -114.158
where: short stacking energy: -38.654
Base-Backbone interact. energy: 2.660
local terms energy: -61.799890
where:
bonds (distance) C4'-P energy: -14.700
bonds (distance) P-C4' energy: -15.646
flat angles C4'-P-C4' energy: -9.454
flat angles P-C4'-P energy: -9.965
tors. eta vs tors. theta energy: -12.035
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: 8, replica: 1
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -111.234913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.234913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.159912 (E_RNA)
where:
Base-Base interactions energy: -74.035
where: short stacking energy: -37.211
Base-Backbone interact. energy: -0.107
local terms energy: -44.018409
where:
bonds (distance) C4'-P energy: -9.856
bonds (distance) P-C4' energy: -19.955
flat angles C4'-P-C4' energy: -6.294
flat angles P-C4'-P energy: -2.267
tors. eta vs tors. theta energy: -5.646
Dist. restrs. and SS energy: 6.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -198.556844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.556844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.776308 (E_RNA)
where:
Base-Base interactions energy: -122.430
where: short stacking energy: -39.299
Base-Backbone interact. energy: -0.313
local terms energy: -76.033648
where:
bonds (distance) C4'-P energy: -17.042
bonds (distance) P-C4' energy: -19.828
flat angles C4'-P-C4' energy: -17.654
flat angles P-C4'-P energy: -13.617
tors. eta vs tors. theta energy: -7.893
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: 2, replica: 3
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -203.122800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.122800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.455554 (E_RNA)
where:
Base-Base interactions energy: -136.922
where: short stacking energy: -54.349
Base-Backbone interact. energy: -0.154
local terms energy: -66.379080
where:
bonds (distance) C4'-P energy: -13.651
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -15.217
flat angles P-C4'-P energy: -12.438
tors. eta vs tors. theta energy: -8.956
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -217.370828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.370828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.443291 (E_RNA)
where:
Base-Base interactions energy: -142.602
where: short stacking energy: -56.526
Base-Backbone interact. energy: -0.531
local terms energy: -74.310624
where:
bonds (distance) C4'-P energy: -10.451
bonds (distance) P-C4' energy: -16.043
flat angles C4'-P-C4' energy: -16.591
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -19.232
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: 5
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -185.271846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.271846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.098642 (E_RNA)
where:
Base-Base interactions energy: -120.471
where: short stacking energy: -40.522
Base-Backbone interact. energy: -1.528
local terms energy: -65.100255
where:
bonds (distance) C4'-P energy: -18.997
bonds (distance) P-C4' energy: -11.514
flat angles C4'-P-C4' energy: -12.833
flat angles P-C4'-P energy: -9.002
tors. eta vs tors. theta energy: -12.755
Dist. restrs. and SS energy: 1.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -180.271690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.271690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.194977 (E_RNA)
where:
Base-Base interactions energy: -118.502
where: short stacking energy: -37.767
Base-Backbone interact. energy: -0.830
local terms energy: -61.862373
where:
bonds (distance) C4'-P energy: -12.454
bonds (distance) P-C4' energy: -18.340
flat angles C4'-P-C4' energy: -12.363
flat angles P-C4'-P energy: -8.048
tors. eta vs tors. theta energy: -10.656
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -128.041161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.041161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.007790 (E_RNA)
where:
Base-Base interactions energy: -87.921
where: short stacking energy: -28.537
Base-Backbone interact. energy: -0.223
local terms energy: -49.889957
where:
bonds (distance) C4'-P energy: -9.277
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -14.070
flat angles P-C4'-P energy: -5.013
tors. eta vs tors. theta energy: -4.194
Dist. restrs. and SS energy: 6.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.027 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -175.542756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.542756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.973286 (E_RNA)
where:
Base-Base interactions energy: -118.574
where: short stacking energy: -46.257
Base-Backbone interact. energy: -0.467
local terms energy: -58.628100
where:
bonds (distance) C4'-P energy: -14.828
bonds (distance) P-C4' energy: -17.181
flat angles C4'-P-C4' energy: -9.025
flat angles P-C4'-P energy: -8.988
tors. eta vs tors. theta energy: -8.606
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -87.857254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.857254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.646751 (E_RNA)
where:
Base-Base interactions energy: -44.005
where: short stacking energy: -7.940
Base-Backbone interact. energy: -0.416
local terms energy: -50.225522
where:
bonds (distance) C4'-P energy: -12.075
bonds (distance) P-C4' energy: -18.575
flat angles C4'-P-C4' energy: -14.919
flat angles P-C4'-P energy: -8.681
tors. eta vs tors. theta energy: 4.025
Dist. restrs. and SS energy: 6.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -203.370610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.370610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.629868 (E_RNA)
where:
Base-Base interactions energy: -128.653
where: short stacking energy: -43.893
Base-Backbone interact. energy: -0.178
local terms energy: -74.799235
where:
bonds (distance) C4'-P energy: -14.724
bonds (distance) P-C4' energy: -20.569
flat angles C4'-P-C4' energy: -19.815
flat angles P-C4'-P energy: -9.777
tors. eta vs tors. theta energy: -9.913
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: 6
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -227.498457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.498457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.868392 (E_RNA)
where:
Base-Base interactions energy: -141.866
where: short stacking energy: -57.159
Base-Backbone interact. energy: -0.665
local terms energy: -85.337358
where:
bonds (distance) C4'-P energy: -20.160
bonds (distance) P-C4' energy: -18.893
flat angles C4'-P-C4' energy: -15.583
flat angles P-C4'-P energy: -12.915
tors. eta vs tors. theta energy: -17.786
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: 3, replica: 3
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -215.488271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.488271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.740345 (E_RNA)
where:
Base-Base interactions energy: -140.770
where: short stacking energy: -59.485
Base-Backbone interact. energy: -0.800
local terms energy: -74.170512
where:
bonds (distance) C4'-P energy: -16.480
bonds (distance) P-C4' energy: -19.380
flat angles C4'-P-C4' energy: -13.869
flat angles P-C4'-P energy: -9.241
tors. eta vs tors. theta energy: -15.200
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: 5
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -182.567825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.567825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.769252 (E_RNA)
where:
Base-Base interactions energy: -124.155
where: short stacking energy: -44.379
Base-Backbone interact. energy: 0.853
local terms energy: -60.467436
where:
bonds (distance) C4'-P energy: -16.716
bonds (distance) P-C4' energy: -10.948
flat angles C4'-P-C4' energy: -13.331
flat angles P-C4'-P energy: -9.678
tors. eta vs tors. theta energy: -9.795
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: 5, replica: 7
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -176.327788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.327788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.116298 (E_RNA)
where:
Base-Base interactions energy: -121.038
where: short stacking energy: -46.900
Base-Backbone interact. energy: -0.366
local terms energy: -59.712199
where:
bonds (distance) C4'-P energy: -12.106
bonds (distance) P-C4' energy: -11.287
flat angles C4'-P-C4' energy: -14.859
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: -12.001
Dist. restrs. and SS energy: 4.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -171.196764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.196764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.953216 (E_RNA)
where:
Base-Base interactions energy: -123.611
where: short stacking energy: -39.871
Base-Backbone interact. energy: -0.489
local terms energy: -48.257153
where:
bonds (distance) C4'-P energy: -11.796
bonds (distance) P-C4' energy: -13.187
flat angles C4'-P-C4' energy: -8.734
flat angles P-C4'-P energy: -3.988
tors. eta vs tors. theta energy: -10.552
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -123.325060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.325060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.015751 (E_RNA)
where:
Base-Base interactions energy: -80.630
where: short stacking energy: -24.931
Base-Backbone interact. energy: 0.969
local terms energy: -52.283521
where:
bonds (distance) C4'-P energy: -16.462
bonds (distance) P-C4' energy: -12.408
flat angles C4'-P-C4' energy: -7.491
flat angles P-C4'-P energy: -9.126
tors. eta vs tors. theta energy: -6.796
Dist. restrs. and SS energy: 7.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -103.768617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.768617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.886700 (E_RNA)
where:
Base-Base interactions energy: -60.256
where: short stacking energy: -18.451
Base-Backbone interact. energy: -0.101
local terms energy: -47.529990
where:
bonds (distance) C4'-P energy: -13.230
bonds (distance) P-C4' energy: -14.945
flat angles C4'-P-C4' energy: -9.363
flat angles P-C4'-P energy: -6.604
tors. eta vs tors. theta energy: -3.388
Dist. restrs. and SS energy: 4.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -223.914197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.914197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.844522 (E_RNA)
where:
Base-Base interactions energy: -148.800
where: short stacking energy: -62.706
Base-Backbone interact. energy: -0.675
local terms energy: -75.368715
where:
bonds (distance) C4'-P energy: -18.834
bonds (distance) P-C4' energy: -15.907
flat angles C4'-P-C4' energy: -15.992
flat angles P-C4'-P energy: -8.330
tors. eta vs tors. theta energy: -16.306
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -204.959278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.959278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.189635 (E_RNA)
where:
Base-Base interactions energy: -139.184
where: short stacking energy: -55.122
Base-Backbone interact. energy: -0.271
local terms energy: -65.734121
where:
bonds (distance) C4'-P energy: -10.873
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -12.288
flat angles P-C4'-P energy: -13.810
tors. eta vs tors. theta energy: -10.050
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -223.113981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.113981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.517297 (E_RNA)
where:
Base-Base interactions energy: -143.984
where: short stacking energy: -59.654
Base-Backbone interact. energy: -0.396
local terms energy: -79.230834
where:
bonds (distance) C4'-P energy: -15.329
bonds (distance) P-C4' energy: -18.984
flat angles C4'-P-C4' energy: -16.688
flat angles P-C4'-P energy: -14.096
tors. eta vs tors. theta energy: -14.135
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -182.239237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.239237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.223739 (E_RNA)
where:
Base-Base interactions energy: -118.528
where: short stacking energy: -43.780
Base-Backbone interact. energy: -0.352
local terms energy: -64.343710
where:
bonds (distance) C4'-P energy: -12.456
bonds (distance) P-C4' energy: -13.436
flat angles C4'-P-C4' energy: -16.149
flat angles P-C4'-P energy: -9.707
tors. eta vs tors. theta energy: -12.596
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: 5, replica: 7
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -185.008860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.008860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.833311 (E_RNA)
where:
Base-Base interactions energy: -124.134
where: short stacking energy: -47.879
Base-Backbone interact. energy: -0.591
local terms energy: -61.108815
where:
bonds (distance) C4'-P energy: -13.179
bonds (distance) P-C4' energy: -17.788
flat angles C4'-P-C4' energy: -13.189
flat angles P-C4'-P energy: -5.520
tors. eta vs tors. theta energy: -11.433
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -167.620517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.620517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.594013 (E_RNA)
where:
Base-Base interactions energy: -117.215
where: short stacking energy: -39.754
Base-Backbone interact. energy: -0.246
local terms energy: -52.130832
where:
bonds (distance) C4'-P energy: -10.004
bonds (distance) P-C4' energy: -14.468
flat angles C4'-P-C4' energy: -10.105
flat angles P-C4'-P energy: -6.593
tors. eta vs tors. theta energy: -10.960
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -105.353353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.353353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.886090 (E_RNA)
where:
Base-Base interactions energy: -73.808
where: short stacking energy: -26.867
Base-Backbone interact. energy: 0.778
local terms energy: -44.855737
where:
bonds (distance) C4'-P energy: -16.522
bonds (distance) P-C4' energy: -12.821
flat angles C4'-P-C4' energy: -9.210
flat angles P-C4'-P energy: -5.694
tors. eta vs tors. theta energy: -0.608
Dist. restrs. and SS energy: 12.533 (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: 4
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -111.070502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.070502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.090559 (E_RNA)
where:
Base-Base interactions energy: -66.465
where: short stacking energy: -23.292
Base-Backbone interact. energy: 0.123
local terms energy: -58.201003
where:
bonds (distance) C4'-P energy: -10.914
bonds (distance) P-C4' energy: -15.774
flat angles C4'-P-C4' energy: -14.493
flat angles P-C4'-P energy: -11.221
tors. eta vs tors. theta energy: -5.799
Dist. restrs. and SS energy: 13.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -226.152799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.152799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.262537 (E_RNA)
where:
Base-Base interactions energy: -142.100
where: short stacking energy: -56.255
Base-Backbone interact. energy: -0.422
local terms energy: -83.740630
where:
bonds (distance) C4'-P energy: -18.670
bonds (distance) P-C4' energy: -17.797
flat angles C4'-P-C4' energy: -19.292
flat angles P-C4'-P energy: -12.417
tors. eta vs tors. theta energy: -15.565
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: 8
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -204.980220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.980220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.154340 (E_RNA)
where:
Base-Base interactions energy: -137.749
where: short stacking energy: -55.807
Base-Backbone interact. energy: 0.386
local terms energy: -67.791882
where:
bonds (distance) C4'-P energy: -14.396
bonds (distance) P-C4' energy: -18.403
flat angles C4'-P-C4' energy: -11.808
flat angles P-C4'-P energy: -11.539
tors. eta vs tors. theta energy: -11.647
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: 3
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -209.878129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.878129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.255012 (E_RNA)
where:
Base-Base interactions energy: -137.958
where: short stacking energy: -52.684
Base-Backbone interact. energy: -0.365
local terms energy: -72.455351
where:
bonds (distance) C4'-P energy: -11.382
bonds (distance) P-C4' energy: -15.356
flat angles C4'-P-C4' energy: -15.671
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -17.187
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -193.418656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.418656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.972284 (E_RNA)
where:
Base-Base interactions energy: -121.430
where: short stacking energy: -47.899
Base-Backbone interact. energy: 2.795
local terms energy: -75.337405
where:
bonds (distance) C4'-P energy: -13.718
bonds (distance) P-C4' energy: -20.044
flat angles C4'-P-C4' energy: -17.725
flat angles P-C4'-P energy: -11.199
tors. eta vs tors. theta energy: -12.653
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: 7
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -192.734754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.734754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.768074 (E_RNA)
where:
Base-Base interactions energy: -128.559
where: short stacking energy: -51.200
Base-Backbone interact. energy: -0.826
local terms energy: -64.412797
where:
bonds (distance) C4'-P energy: -14.635
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -12.637
flat angles P-C4'-P energy: -6.419
tors. eta vs tors. theta energy: -11.410
Dist. restrs. and SS energy: 1.033 (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: 2
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -176.458305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.458305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.250034 (E_RNA)
where:
Base-Base interactions energy: -120.776
where: short stacking energy: -40.238
Base-Backbone interact. energy: -0.511
local terms energy: -55.963116
where:
bonds (distance) C4'-P energy: -11.955
bonds (distance) P-C4' energy: -13.766
flat angles C4'-P-C4' energy: -8.288
flat angles P-C4'-P energy: -9.780
tors. eta vs tors. theta energy: -12.174
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -124.248765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.248765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.838193 (E_RNA)
where:
Base-Base interactions energy: -76.722
where: short stacking energy: -30.128
Base-Backbone interact. energy: -0.336
local terms energy: -52.780462
where:
bonds (distance) C4'-P energy: -10.274
bonds (distance) P-C4' energy: -11.786
flat angles C4'-P-C4' energy: -14.394
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -5.181
Dist. restrs. and SS energy: 5.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -76.998642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.998642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.675323 (E_RNA)
where:
Base-Base interactions energy: -41.459
where: short stacking energy: -12.023
Base-Backbone interact. energy: 1.589
local terms energy: -46.619948
where:
bonds (distance) C4'-P energy: -11.958
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -12.714
flat angles P-C4'-P energy: -5.267
tors. eta vs tors. theta energy: 2.863
Dist. restrs. and SS energy: 8.677 (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: 8
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -221.343968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.343968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.690864 (E_RNA)
where:
Base-Base interactions energy: -143.320
where: short stacking energy: -61.908
Base-Backbone interact. energy: 0.176
local terms energy: -78.546873
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -17.712
flat angles C4'-P-C4' energy: -17.365
flat angles P-C4'-P energy: -11.912
tors. eta vs tors. theta energy: -14.363
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: 6
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -223.983535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.983535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.188480 (E_RNA)
where:
Base-Base interactions energy: -147.419
where: short stacking energy: -55.247
Base-Backbone interact. energy: 0.214
local terms energy: -76.983711
where:
bonds (distance) C4'-P energy: -17.854
bonds (distance) P-C4' energy: -14.818
flat angles C4'-P-C4' energy: -18.775
flat angles P-C4'-P energy: -9.572
tors. eta vs tors. theta energy: -15.965
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: 3
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -213.181757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.181757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.311878 (E_RNA)
where:
Base-Base interactions energy: -138.130
where: short stacking energy: -54.056
Base-Backbone interact. energy: -0.477
local terms energy: -74.704727
where:
bonds (distance) C4'-P energy: -18.721
bonds (distance) P-C4' energy: -17.566
flat angles C4'-P-C4' energy: -16.728
flat angles P-C4'-P energy: -11.289
tors. eta vs tors. theta energy: -10.400
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: 4, replica: 5
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -177.338068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.338068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.044769 (E_RNA)
where:
Base-Base interactions energy: -123.067
where: short stacking energy: -42.211
Base-Backbone interact. energy: -0.604
local terms energy: -58.374327
where:
bonds (distance) C4'-P energy: -16.484
bonds (distance) P-C4' energy: -14.608
flat angles C4'-P-C4' energy: -13.585
flat angles P-C4'-P energy: -3.878
tors. eta vs tors. theta energy: -9.820
Dist. restrs. and SS energy: 4.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -185.796064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.796064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.906364 (E_RNA)
where:
Base-Base interactions energy: -123.575
where: short stacking energy: -47.989
Base-Backbone interact. energy: 1.016
local terms energy: -63.346868
where:
bonds (distance) C4'-P energy: -13.457
bonds (distance) P-C4' energy: -16.812
flat angles C4'-P-C4' energy: -12.702
flat angles P-C4'-P energy: -9.427
tors. eta vs tors. theta energy: -10.949
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: 330
Temperature: 1.221429
Total energy: -179.623986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.623986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.922034 (E_RNA)
where:
Base-Base interactions energy: -118.311
where: short stacking energy: -34.683
Base-Backbone interact. energy: -1.524
local terms energy: -60.086556
where:
bonds (distance) C4'-P energy: -13.130
bonds (distance) P-C4' energy: -19.031
flat angles C4'-P-C4' energy: -12.453
flat angles P-C4'-P energy: -8.214
tors. eta vs tors. theta energy: -7.258
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: 7, replica: 1
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -128.851208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.851208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.754986 (E_RNA)
where:
Base-Base interactions energy: -82.066
where: short stacking energy: -25.926
Base-Backbone interact. energy: -0.324
local terms energy: -53.364822
where:
bonds (distance) C4'-P energy: -16.606
bonds (distance) P-C4' energy: -11.216
flat angles C4'-P-C4' energy: -12.281
flat angles P-C4'-P energy: -8.668
tors. eta vs tors. theta energy: -4.594
Dist. restrs. and SS energy: 6.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -60.127472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -60.127472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.851760 (E_RNA)
where:
Base-Base interactions energy: -39.967
where: short stacking energy: -14.481
Base-Backbone interact. energy: -0.614
local terms energy: -41.324172
where:
bonds (distance) C4'-P energy: -13.263
bonds (distance) P-C4' energy: -14.917
flat angles C4'-P-C4' energy: -7.953
flat angles P-C4'-P energy: -7.453
tors. eta vs tors. theta energy: 2.263
Dist. restrs. and SS energy: 17.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.054 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -215.524412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.524412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.060422 (E_RNA)
where:
Base-Base interactions energy: -138.738
where: short stacking energy: -61.202
Base-Backbone interact. energy: -0.546
local terms energy: -76.776934
where:
bonds (distance) C4'-P energy: -16.578
bonds (distance) P-C4' energy: -17.216
flat angles C4'-P-C4' energy: -13.471
flat angles P-C4'-P energy: -14.310
tors. eta vs tors. theta energy: -15.202
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -212.163079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.163079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.397509 (E_RNA)
where:
Base-Base interactions energy: -144.343
where: short stacking energy: -60.423
Base-Backbone interact. energy: -0.495
local terms energy: -70.555127
where:
bonds (distance) C4'-P energy: -8.982
bonds (distance) P-C4' energy: -18.388
flat angles C4'-P-C4' energy: -15.218
flat angles P-C4'-P energy: -10.145
tors. eta vs tors. theta energy: -17.822
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -204.512961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.512961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.592866 (E_RNA)
where:
Base-Base interactions energy: -135.292
where: short stacking energy: -51.126
Base-Backbone interact. energy: -0.682
local terms energy: -68.619442
where:
bonds (distance) C4'-P energy: -9.156
bonds (distance) P-C4' energy: -16.011
flat angles C4'-P-C4' energy: -15.137
flat angles P-C4'-P energy: -14.959
tors. eta vs tors. theta energy: -13.356
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -180.831601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.831601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.396600 (E_RNA)
where:
Base-Base interactions energy: -117.376
where: short stacking energy: -48.443
Base-Backbone interact. energy: -1.120
local terms energy: -62.900417
where:
bonds (distance) C4'-P energy: -10.703
bonds (distance) P-C4' energy: -21.093
flat angles C4'-P-C4' energy: -15.218
flat angles P-C4'-P energy: -6.019
tors. eta vs tors. theta energy: -9.867
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -153.283011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.283011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.375346 (E_RNA)
where:
Base-Base interactions energy: -93.447
where: short stacking energy: -34.204
Base-Backbone interact. energy: -0.615
local terms energy: -65.354194
where:
bonds (distance) C4'-P energy: -18.057
bonds (distance) P-C4' energy: -14.050
flat angles C4'-P-C4' energy: -12.116
flat angles P-C4'-P energy: -10.991
tors. eta vs tors. theta energy: -10.140
Dist. restrs. and SS energy: 6.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -187.631925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.631925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.842839 (E_RNA)
where:
Base-Base interactions energy: -125.899
where: short stacking energy: -46.972
Base-Backbone interact. energy: -2.498
local terms energy: -59.446513
where:
bonds (distance) C4'-P energy: -10.799
bonds (distance) P-C4' energy: -15.616
flat angles C4'-P-C4' energy: -13.224
flat angles P-C4'-P energy: -8.911
tors. eta vs tors. theta energy: -10.898
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: 7, replica: 1
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -108.376577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.376577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.053959 (E_RNA)
where:
Base-Base interactions energy: -74.993
where: short stacking energy: -22.158
Base-Backbone interact. energy: 0.385
local terms energy: -46.445148
where:
bonds (distance) C4'-P energy: -12.942
bonds (distance) P-C4' energy: -15.340
flat angles C4'-P-C4' energy: -9.977
flat angles P-C4'-P energy: -6.073
tors. eta vs tors. theta energy: -2.113
Dist. restrs. and SS energy: 12.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -99.457540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.457540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.218160 (E_RNA)
where:
Base-Base interactions energy: -60.723
where: short stacking energy: -20.137
Base-Backbone interact. energy: 0.690
local terms energy: -45.539244
where:
bonds (distance) C4'-P energy: -10.196
bonds (distance) P-C4' energy: -16.904
flat angles C4'-P-C4' energy: -7.695
flat angles P-C4'-P energy: -10.081
tors. eta vs tors. theta energy: -0.662
Dist. restrs. and SS energy: 4.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -211.755426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.755426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.527370 (E_RNA)
where:
Base-Base interactions energy: -138.407
where: short stacking energy: -62.382
Base-Backbone interact. energy: -0.292
local terms energy: -73.828319
where:
bonds (distance) C4'-P energy: -12.853
bonds (distance) P-C4' energy: -16.365
flat angles C4'-P-C4' energy: -18.388
flat angles P-C4'-P energy: -9.158
tors. eta vs tors. theta energy: -17.064
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -218.367775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.367775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.861786 (E_RNA)
where:
Base-Base interactions energy: -140.717
where: short stacking energy: -57.557
Base-Backbone interact. energy: -0.836
local terms energy: -77.308668
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -15.992
flat angles C4'-P-C4' energy: -19.689
flat angles P-C4'-P energy: -9.089
tors. eta vs tors. theta energy: -17.848
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -204.555596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.555596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.266632 (E_RNA)
where:
Base-Base interactions energy: -133.735
where: short stacking energy: -47.149
Base-Backbone interact. energy: -0.302
local terms energy: -71.229292
where:
bonds (distance) C4'-P energy: -17.179
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -11.187
flat angles P-C4'-P energy: -9.235
tors. eta vs tors. theta energy: -14.530
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -182.291863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.291863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.905527 (E_RNA)
where:
Base-Base interactions energy: -123.150
where: short stacking energy: -45.933
Base-Backbone interact. energy: -0.248
local terms energy: -59.924304
where:
bonds (distance) C4'-P energy: -17.813
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -13.630
flat angles P-C4'-P energy: -1.426
tors. eta vs tors. theta energy: -8.813
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -162.868420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.868420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.337963 (E_RNA)
where:
Base-Base interactions energy: -109.406
where: short stacking energy: -38.497
Base-Backbone interact. energy: -1.375
local terms energy: -58.556587
where:
bonds (distance) C4'-P energy: -15.101
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -10.646
flat angles P-C4'-P energy: -7.208
tors. eta vs tors. theta energy: -6.952
Dist. restrs. and SS energy: 6.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -183.319501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.319501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.975630 (E_RNA)
where:
Base-Base interactions energy: -116.298
where: short stacking energy: -43.241
Base-Backbone interact. energy: -1.258
local terms energy: -67.842445
where:
bonds (distance) C4'-P energy: -15.693
bonds (distance) P-C4' energy: -17.703
flat angles C4'-P-C4' energy: -12.057
flat angles P-C4'-P energy: -10.170
tors. eta vs tors. theta energy: -12.219
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -103.532719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.532719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.745441 (E_RNA)
where:
Base-Base interactions energy: -68.878
where: short stacking energy: -27.371
Base-Backbone interact. energy: 1.541
local terms energy: -42.407995
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -5.828
flat angles P-C4'-P energy: -4.178
tors. eta vs tors. theta energy: 0.699
Dist. restrs. and SS energy: 6.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -86.369571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.369571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.781908 (E_RNA)
where:
Base-Base interactions energy: -51.226
where: short stacking energy: -18.197
Base-Backbone interact. energy: -0.326
local terms energy: -45.229471
where:
bonds (distance) C4'-P energy: -12.309
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -10.310
flat angles P-C4'-P energy: -5.578
tors. eta vs tors. theta energy: 1.845
Dist. restrs. and SS energy: 10.412 (S_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: 333
Temperature: 0.900000
Total energy: -224.063915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.063915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.306054 (E_RNA)
where:
Base-Base interactions energy: -146.849
where: short stacking energy: -66.201
Base-Backbone interact. energy: -0.238
local terms energy: -77.218913
where:
bonds (distance) C4'-P energy: -16.150
bonds (distance) P-C4' energy: -14.001
flat angles C4'-P-C4' energy: -14.995
flat angles P-C4'-P energy: -14.966
tors. eta vs tors. theta energy: -17.107
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: 6
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -220.212397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.212397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.788788 (E_RNA)
where:
Base-Base interactions energy: -140.529
where: short stacking energy: -61.712
Base-Backbone interact. energy: -0.376
local terms energy: -79.883712
where:
bonds (distance) C4'-P energy: -16.153
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -14.726
flat angles P-C4'-P energy: -11.024
tors. eta vs tors. theta energy: -21.612
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -219.586867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.586867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.710474 (E_RNA)
where:
Base-Base interactions energy: -143.649
where: short stacking energy: -56.317
Base-Backbone interact. energy: -0.951
local terms energy: -76.270120
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -13.252
flat angles C4'-P-C4' energy: -14.796
flat angles P-C4'-P energy: -14.902
tors. eta vs tors. theta energy: -13.976
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -179.110221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.110221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.748180 (E_RNA)
where:
Base-Base interactions energy: -124.703
where: short stacking energy: -47.726
Base-Backbone interact. energy: -0.774
local terms energy: -54.270719
where:
bonds (distance) C4'-P energy: -10.382
bonds (distance) P-C4' energy: -11.916
flat angles C4'-P-C4' energy: -20.382
flat angles P-C4'-P energy: -3.352
tors. eta vs tors. theta energy: -8.238
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -150.489733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.489733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.372729 (E_RNA)
where:
Base-Base interactions energy: -91.883
where: short stacking energy: -27.284
Base-Backbone interact. energy: -0.918
local terms energy: -59.572185
where:
bonds (distance) C4'-P energy: -12.921
bonds (distance) P-C4' energy: -17.447
flat angles C4'-P-C4' energy: -10.588
flat angles P-C4'-P energy: -11.358
tors. eta vs tors. theta energy: -7.259
Dist. restrs. and SS energy: 1.883 (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: 333
Temperature: 1.221429
Total energy: -166.684046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.684046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.652490 (E_RNA)
where:
Base-Base interactions energy: -113.237
where: short stacking energy: -39.723
Base-Backbone interact. energy: 0.168
local terms energy: -54.582687
where:
bonds (distance) C4'-P energy: -14.939
bonds (distance) P-C4' energy: -12.036
flat angles C4'-P-C4' energy: -7.823
flat angles P-C4'-P energy: -6.944
tors. eta vs tors. theta energy: -12.840
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -119.768862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.768862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.013333 (E_RNA)
where:
Base-Base interactions energy: -69.801
where: short stacking energy: -27.891
Base-Backbone interact. energy: -0.915
local terms energy: -56.514838
where:
bonds (distance) C4'-P energy: -10.663
bonds (distance) P-C4' energy: -14.645
flat angles C4'-P-C4' energy: -14.241
flat angles P-C4'-P energy: -11.724
tors. eta vs tors. theta energy: -5.242
Dist. restrs. and SS energy: 7.244 (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: 1
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -98.848858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.848858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.620006 (E_RNA)
where:
Base-Base interactions energy: -61.760
where: short stacking energy: -19.612
Base-Backbone interact. energy: -0.010
local terms energy: -41.849651
where:
bonds (distance) C4'-P energy: -14.896
bonds (distance) P-C4' energy: -18.483
flat angles C4'-P-C4' energy: -5.155
flat angles P-C4'-P energy: -7.354
tors. eta vs tors. theta energy: 4.038
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: 334
Temperature: 0.900000
Total energy: -223.440377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.440377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.178783 (E_RNA)
where:
Base-Base interactions energy: -141.134
where: short stacking energy: -56.032
Base-Backbone interact. energy: -0.030
local terms energy: -83.014915
where:
bonds (distance) C4'-P energy: -16.690
bonds (distance) P-C4' energy: -20.845
flat angles C4'-P-C4' energy: -14.847
flat angles P-C4'-P energy: -13.145
tors. eta vs tors. theta energy: -17.488
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -215.783667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.783667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.909123 (E_RNA)
where:
Base-Base interactions energy: -151.864
where: short stacking energy: -66.651
Base-Backbone interact. energy: 1.535
local terms energy: -65.579552
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -13.921
flat angles C4'-P-C4' energy: -7.306
flat angles P-C4'-P energy: -6.029
tors. eta vs tors. theta energy: -20.490
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -219.375206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.375206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.557207 (E_RNA)
where:
Base-Base interactions energy: -146.595
where: short stacking energy: -59.735
Base-Backbone interact. energy: -0.296
local terms energy: -74.282830
where:
bonds (distance) C4'-P energy: -13.957
bonds (distance) P-C4' energy: -17.390
flat angles C4'-P-C4' energy: -15.686
flat angles P-C4'-P energy: -12.241
tors. eta vs tors. theta energy: -15.010
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -175.422629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.422629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.818963 (E_RNA)
where:
Base-Base interactions energy: -118.798
where: short stacking energy: -43.130
Base-Backbone interact. energy: -0.731
local terms energy: -56.651104
where:
bonds (distance) C4'-P energy: -14.827
bonds (distance) P-C4' energy: -14.661
flat angles C4'-P-C4' energy: -13.128
flat angles P-C4'-P energy: -6.341
tors. eta vs tors. theta energy: -7.693
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -142.768113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.768113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.708414 (E_RNA)
where:
Base-Base interactions energy: -89.719
where: short stacking energy: -31.823
Base-Backbone interact. energy: -0.638
local terms energy: -55.364456
where:
bonds (distance) C4'-P energy: -14.104
bonds (distance) P-C4' energy: -14.471
flat angles C4'-P-C4' energy: -10.710
flat angles P-C4'-P energy: -9.080
tors. eta vs tors. theta energy: -7.000
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -156.910578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.910578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.406554 (E_RNA)
where:
Base-Base interactions energy: -108.121
where: short stacking energy: -33.291
Base-Backbone interact. energy: -1.610
local terms energy: -49.675303
where:
bonds (distance) C4'-P energy: -14.828
bonds (distance) P-C4' energy: -8.726
flat angles C4'-P-C4' energy: -5.762
flat angles P-C4'-P energy: -14.562
tors. eta vs tors. theta energy: -5.798
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: 7, replica: 1
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -100.395013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.395013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.882763 (E_RNA)
where:
Base-Base interactions energy: -66.409
where: short stacking energy: -18.572
Base-Backbone interact. energy: -0.259
local terms energy: -39.214946
where:
bonds (distance) C4'-P energy: -12.211
bonds (distance) P-C4' energy: -14.366
flat angles C4'-P-C4' energy: -10.364
flat angles P-C4'-P energy: -2.972
tors. eta vs tors. theta energy: 0.698
Dist. restrs. and SS energy: 5.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -104.701729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.701729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.182826 (E_RNA)
where:
Base-Base interactions energy: -65.369
where: short stacking energy: -28.926
Base-Backbone interact. energy: -0.399
local terms energy: -52.415479
where:
bonds (distance) C4'-P energy: -14.765
bonds (distance) P-C4' energy: -16.839
flat angles C4'-P-C4' energy: -7.545
flat angles P-C4'-P energy: -8.116
tors. eta vs tors. theta energy: -5.150
Dist. restrs. and SS energy: 13.481 (S_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: 335
Temperature: 0.900000
Total energy: -227.854100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.854100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.954870 (E_RNA)
where:
Base-Base interactions energy: -148.631
where: short stacking energy: -62.801
Base-Backbone interact. energy: -0.125
local terms energy: -79.199048
where:
bonds (distance) C4'-P energy: -17.887
bonds (distance) P-C4' energy: -15.173
flat angles C4'-P-C4' energy: -15.993
flat angles P-C4'-P energy: -9.682
tors. eta vs tors. theta energy: -20.464
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: 3
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -224.927944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.927944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.129381 (E_RNA)
where:
Base-Base interactions energy: -145.241
where: short stacking energy: -57.801
Base-Backbone interact. energy: -0.696
local terms energy: -80.272859
where:
bonds (distance) C4'-P energy: -16.541
bonds (distance) P-C4' energy: -18.195
flat angles C4'-P-C4' energy: -16.202
flat angles P-C4'-P energy: -14.041
tors. eta vs tors. theta energy: -15.293
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -211.179276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.179276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.439540 (E_RNA)
where:
Base-Base interactions energy: -139.386
where: short stacking energy: -58.184
Base-Backbone interact. energy: -0.968
local terms energy: -71.085547
where:
bonds (distance) C4'-P energy: -11.739
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -14.312
flat angles P-C4'-P energy: -9.771
tors. eta vs tors. theta energy: -17.336
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -178.951713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.951713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.588484 (E_RNA)
where:
Base-Base interactions energy: -114.492
where: short stacking energy: -45.982
Base-Backbone interact. energy: -0.722
local terms energy: -64.374892
where:
bonds (distance) C4'-P energy: -17.443
bonds (distance) P-C4' energy: -14.903
flat angles C4'-P-C4' energy: -16.725
flat angles P-C4'-P energy: -3.597
tors. eta vs tors. theta energy: -11.707
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -162.929950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.929950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.836242 (E_RNA)
where:
Base-Base interactions energy: -109.237
where: short stacking energy: -39.386
Base-Backbone interact. energy: -0.861
local terms energy: -60.048703
where:
bonds (distance) C4'-P energy: -16.839
bonds (distance) P-C4' energy: -15.797
flat angles C4'-P-C4' energy: -12.903
flat angles P-C4'-P energy: -10.406
tors. eta vs tors. theta energy: -4.104
Dist. restrs. and SS energy: 6.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -178.466627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.466627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.612059 (E_RNA)
where:
Base-Base interactions energy: -117.955
where: short stacking energy: -42.493
Base-Backbone interact. energy: 1.742
local terms energy: -64.398591
where:
bonds (distance) C4'-P energy: -10.738
bonds (distance) P-C4' energy: -20.352
flat angles C4'-P-C4' energy: -12.636
flat angles P-C4'-P energy: -9.825
tors. eta vs tors. theta energy: -10.848
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -137.057901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.057901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.595013 (E_RNA)
where:
Base-Base interactions energy: -89.786
where: short stacking energy: -35.702
Base-Backbone interact. energy: -0.436
local terms energy: -50.372595
where:
bonds (distance) C4'-P energy: -7.981
bonds (distance) P-C4' energy: -9.535
flat angles C4'-P-C4' energy: -12.925
flat angles P-C4'-P energy: -13.059
tors. eta vs tors. theta energy: -6.873
Dist. restrs. and SS energy: 3.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -104.695388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.695388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.618727 (E_RNA)
where:
Base-Base interactions energy: -75.830
where: short stacking energy: -20.145
Base-Backbone interact. energy: -0.421
local terms energy: -37.367825
where:
bonds (distance) C4'-P energy: -11.512
bonds (distance) P-C4' energy: -9.792
flat angles C4'-P-C4' energy: -4.721
flat angles P-C4'-P energy: -10.099
tors. eta vs tors. theta energy: -1.244
Dist. restrs. and SS energy: 8.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -224.302921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.302921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.405605 (E_RNA)
where:
Base-Base interactions energy: -148.616
where: short stacking energy: -64.814
Base-Backbone interact. energy: -1.228
local terms energy: -77.148297
where:
bonds (distance) C4'-P energy: -18.425
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -14.701
flat angles P-C4'-P energy: -10.379
tors. eta vs tors. theta energy: -16.494
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -221.863514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.863514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.622713 (E_RNA)
where:
Base-Base interactions energy: -148.137
where: short stacking energy: -62.307
Base-Backbone interact. energy: -0.155
local terms energy: -74.330714
where:
bonds (distance) C4'-P energy: -14.455
bonds (distance) P-C4' energy: -15.185
flat angles C4'-P-C4' energy: -14.414
flat angles P-C4'-P energy: -9.149
tors. eta vs tors. theta energy: -21.128
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: 3, replica: 6
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -204.916798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.916798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.019311 (E_RNA)
where:
Base-Base interactions energy: -134.898
where: short stacking energy: -50.024
Base-Backbone interact. energy: -0.177
local terms energy: -70.133301
where:
bonds (distance) C4'-P energy: -16.102
bonds (distance) P-C4' energy: -16.891
flat angles C4'-P-C4' energy: -10.594
flat angles P-C4'-P energy: -10.990
tors. eta vs tors. theta energy: -15.555
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -200.212028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.212028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.834358 (E_RNA)
where:
Base-Base interactions energy: -134.572
where: short stacking energy: -57.498
Base-Backbone interact. energy: -1.166
local terms energy: -65.902526
where:
bonds (distance) C4'-P energy: -15.759
bonds (distance) P-C4' energy: -12.925
flat angles C4'-P-C4' energy: -13.668
flat angles P-C4'-P energy: -9.892
tors. eta vs tors. theta energy: -13.658
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -169.509949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.509949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.098107 (E_RNA)
where:
Base-Base interactions energy: -105.791
where: short stacking energy: -35.615
Base-Backbone interact. energy: -0.341
local terms energy: -64.966478
where:
bonds (distance) C4'-P energy: -16.964
bonds (distance) P-C4' energy: -15.490
flat angles C4'-P-C4' energy: -15.567
flat angles P-C4'-P energy: -5.599
tors. eta vs tors. theta energy: -11.346
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -144.787633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.787633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.252182 (E_RNA)
where:
Base-Base interactions energy: -92.047
where: short stacking energy: -32.251
Base-Backbone interact. energy: -0.372
local terms energy: -57.984660
where:
bonds (distance) C4'-P energy: -17.431
bonds (distance) P-C4' energy: -13.849
flat angles C4'-P-C4' energy: -14.870
flat angles P-C4'-P energy: -8.680
tors. eta vs tors. theta energy: -3.155
Dist. restrs. and SS energy: 4.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -115.113568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.113568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.022928 (E_RNA)
where:
Base-Base interactions energy: -75.760
where: short stacking energy: -16.851
Base-Backbone interact. energy: -0.040
local terms energy: -46.222958
where:
bonds (distance) C4'-P energy: -12.873
bonds (distance) P-C4' energy: -9.368
flat angles C4'-P-C4' energy: -10.686
flat angles P-C4'-P energy: -10.334
tors. eta vs tors. theta energy: -2.961
Dist. restrs. and SS energy: 6.909 (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: 1
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -111.249377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.249377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.156947 (E_RNA)
where:
Base-Base interactions energy: -66.435
where: short stacking energy: -28.053
Base-Backbone interact. energy: -0.249
local terms energy: -49.472216
where:
bonds (distance) C4'-P energy: -9.806
bonds (distance) P-C4' energy: -13.137
flat angles C4'-P-C4' energy: -11.899
flat angles P-C4'-P energy: -6.378
tors. eta vs tors. theta energy: -8.251
Dist. restrs. and SS energy: 4.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -228.369154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.369154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.511029 (E_RNA)
where:
Base-Base interactions energy: -148.308
where: short stacking energy: -64.183
Base-Backbone interact. energy: -0.782
local terms energy: -79.438507
where:
bonds (distance) C4'-P energy: -20.383
bonds (distance) P-C4' energy: -15.965
flat angles C4'-P-C4' energy: -17.688
flat angles P-C4'-P energy: -12.314
tors. eta vs tors. theta energy: -13.089
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -222.601884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.601884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.792362 (E_RNA)
where:
Base-Base interactions energy: -147.360
where: short stacking energy: -63.691
Base-Backbone interact. energy: -0.251
local terms energy: -75.182092
where:
bonds (distance) C4'-P energy: -14.229
bonds (distance) P-C4' energy: -16.998
flat angles C4'-P-C4' energy: -17.696
flat angles P-C4'-P energy: -10.525
tors. eta vs tors. theta energy: -15.733
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -214.571716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.571716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.931827 (E_RNA)
where:
Base-Base interactions energy: -143.978
where: short stacking energy: -61.920
Base-Backbone interact. energy: 0.891
local terms energy: -71.845549
where:
bonds (distance) C4'-P energy: -14.050
bonds (distance) P-C4' energy: -12.708
flat angles C4'-P-C4' energy: -15.697
flat angles P-C4'-P energy: -11.325
tors. eta vs tors. theta energy: -18.065
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: 4, replica: 7
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -182.809436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.809436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.822196 (E_RNA)
where:
Base-Base interactions energy: -118.325
where: short stacking energy: -41.188
Base-Backbone interact. energy: 0.235
local terms energy: -65.732661
where:
bonds (distance) C4'-P energy: -14.575
bonds (distance) P-C4' energy: -18.992
flat angles C4'-P-C4' energy: -15.094
flat angles P-C4'-P energy: -11.398
tors. eta vs tors. theta energy: -5.674
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: 5, replica: 2
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -188.689891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.689891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.647577 (E_RNA)
where:
Base-Base interactions energy: -132.969
where: short stacking energy: -50.459
Base-Backbone interact. energy: -0.956
local terms energy: -58.610638
where:
bonds (distance) C4'-P energy: -12.314
bonds (distance) P-C4' energy: -18.079
flat angles C4'-P-C4' energy: -9.660
flat angles P-C4'-P energy: -7.129
tors. eta vs tors. theta energy: -11.428
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -160.110479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.110479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.713996 (E_RNA)
where:
Base-Base interactions energy: -103.267
where: short stacking energy: -42.244
Base-Backbone interact. energy: -0.275
local terms energy: -66.172609
where:
bonds (distance) C4'-P energy: -13.962
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -13.046
flat angles P-C4'-P energy: -9.533
tors. eta vs tors. theta energy: -10.884
Dist. restrs. and SS energy: 9.604 (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: 337
Temperature: 1.285714
Total energy: -147.190757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.190757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.991475 (E_RNA)
where:
Base-Base interactions energy: -96.268
where: short stacking energy: -22.426
Base-Backbone interact. energy: -0.734
local terms energy: -52.395161
where:
bonds (distance) C4'-P energy: -9.078
bonds (distance) P-C4' energy: -16.711
flat angles C4'-P-C4' energy: -14.011
flat angles P-C4'-P energy: -8.649
tors. eta vs tors. theta energy: -3.946
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -127.491183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.491183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.598597 (E_RNA)
where:
Base-Base interactions energy: -77.085
where: short stacking energy: -31.133
Base-Backbone interact. energy: -0.305
local terms energy: -60.208810
where:
bonds (distance) C4'-P energy: -15.248
bonds (distance) P-C4' energy: -17.154
flat angles C4'-P-C4' energy: -12.391
flat angles P-C4'-P energy: -9.061
tors. eta vs tors. theta energy: -6.356
Dist. restrs. and SS energy: 10.107 (S_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: 338
Temperature: 0.900000
Total energy: -230.897775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.897775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.066898 (E_RNA)
where:
Base-Base interactions energy: -146.986
where: short stacking energy: -65.319
Base-Backbone interact. energy: -0.100
local terms energy: -83.981260
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -17.406
flat angles C4'-P-C4' energy: -19.207
flat angles P-C4'-P energy: -10.971
tors. eta vs tors. theta energy: -17.920
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -227.367643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.367643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.655444 (E_RNA)
where:
Base-Base interactions energy: -152.359
where: short stacking energy: -60.654
Base-Backbone interact. energy: -0.951
local terms energy: -74.345020
where:
bonds (distance) C4'-P energy: -18.156
bonds (distance) P-C4' energy: -19.450
flat angles C4'-P-C4' energy: -11.105
flat angles P-C4'-P energy: -9.561
tors. eta vs tors. theta energy: -16.073
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: 338
Temperature: 1.028571
Total energy: -211.012805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.012805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.383979 (E_RNA)
where:
Base-Base interactions energy: -140.667
where: short stacking energy: -59.030
Base-Backbone interact. energy: 0.402
local terms energy: -71.118307
where:
bonds (distance) C4'-P energy: -10.993
bonds (distance) P-C4' energy: -17.459
flat angles C4'-P-C4' energy: -16.440
flat angles P-C4'-P energy: -10.709
tors. eta vs tors. theta energy: -15.516
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -199.745736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.745736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.149641 (E_RNA)
where:
Base-Base interactions energy: -129.028
where: short stacking energy: -40.757
Base-Backbone interact. energy: -1.095
local terms energy: -71.026816
where:
bonds (distance) C4'-P energy: -13.158
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -15.776
flat angles P-C4'-P energy: -8.868
tors. eta vs tors. theta energy: -16.403
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -171.828743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.828743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.283285 (E_RNA)
where:
Base-Base interactions energy: -119.531
where: short stacking energy: -46.559
Base-Backbone interact. energy: 0.710
local terms energy: -55.362517
where:
bonds (distance) C4'-P energy: -11.308
bonds (distance) P-C4' energy: -15.729
flat angles C4'-P-C4' energy: -10.604
flat angles P-C4'-P energy: -9.880
tors. eta vs tors. theta energy: -7.841
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -148.201289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.201289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.869493 (E_RNA)
where:
Base-Base interactions energy: -96.223
where: short stacking energy: -34.552
Base-Backbone interact. energy: -0.053
local terms energy: -62.937563
where:
bonds (distance) C4'-P energy: -18.130
bonds (distance) P-C4' energy: -15.602
flat angles C4'-P-C4' energy: -13.231
flat angles P-C4'-P energy: -4.749
tors. eta vs tors. theta energy: -11.225
Dist. restrs. and SS energy: 10.668 (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: 1
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -160.320434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.320434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.017400 (E_RNA)
where:
Base-Base interactions energy: -104.344
where: short stacking energy: -31.371
Base-Backbone interact. energy: 0.233
local terms energy: -59.331030
where:
bonds (distance) C4'-P energy: -12.534
bonds (distance) P-C4' energy: -16.751
flat angles C4'-P-C4' energy: -13.513
flat angles P-C4'-P energy: -11.198
tors. eta vs tors. theta energy: -5.334
Dist. restrs. and SS energy: 2.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -133.874956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.874956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.247937 (E_RNA)
where:
Base-Base interactions energy: -97.274
where: short stacking energy: -29.310
Base-Backbone interact. energy: -0.335
local terms energy: -42.897042
where:
bonds (distance) C4'-P energy: -13.864
bonds (distance) P-C4' energy: -6.189
flat angles C4'-P-C4' energy: -12.214
flat angles P-C4'-P energy: -5.298
tors. eta vs tors. theta energy: -5.332
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.259 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -228.070994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.070994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.468008 (E_RNA)
where:
Base-Base interactions energy: -148.472
where: short stacking energy: -66.603
Base-Backbone interact. energy: -0.271
local terms energy: -79.725311
where:
bonds (distance) C4'-P energy: -11.830
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -18.740
flat angles P-C4'-P energy: -15.593
tors. eta vs tors. theta energy: -14.772
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: 2, replica: 3
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -215.741373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.741373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.814432 (E_RNA)
where:
Base-Base interactions energy: -139.703
where: short stacking energy: -58.793
Base-Backbone interact. energy: -0.779
local terms energy: -75.333117
where:
bonds (distance) C4'-P energy: -13.866
bonds (distance) P-C4' energy: -17.373
flat angles C4'-P-C4' energy: -16.559
flat angles P-C4'-P energy: -14.736
tors. eta vs tors. theta energy: -12.798
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: 6
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -212.193351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.193351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.255305 (E_RNA)
where:
Base-Base interactions energy: -138.859
where: short stacking energy: -51.965
Base-Backbone interact. energy: 1.471
local terms energy: -74.867101
where:
bonds (distance) C4'-P energy: -14.885
bonds (distance) P-C4' energy: -17.529
flat angles C4'-P-C4' energy: -15.361
flat angles P-C4'-P energy: -14.456
tors. eta vs tors. theta energy: -12.636
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: 7
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -190.888514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.888514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.612104 (E_RNA)
where:
Base-Base interactions energy: -119.642
where: short stacking energy: -41.443
Base-Backbone interact. energy: -1.186
local terms energy: -70.783874
where:
bonds (distance) C4'-P energy: -19.220
bonds (distance) P-C4' energy: -14.098
flat angles C4'-P-C4' energy: -13.479
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -10.364
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -160.919194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.919194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.690242 (E_RNA)
where:
Base-Base interactions energy: -101.466
where: short stacking energy: -41.975
Base-Backbone interact. energy: 1.378
local terms energy: -63.602045
where:
bonds (distance) C4'-P energy: -15.054
bonds (distance) P-C4' energy: -14.281
flat angles C4'-P-C4' energy: -11.563
flat angles P-C4'-P energy: -12.335
tors. eta vs tors. theta energy: -10.368
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -167.699410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.699410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.377848 (E_RNA)
where:
Base-Base interactions energy: -105.016
where: short stacking energy: -37.707
Base-Backbone interact. energy: -0.343
local terms energy: -63.019088
where:
bonds (distance) C4'-P energy: -12.579
bonds (distance) P-C4' energy: -13.808
flat angles C4'-P-C4' energy: -15.929
flat angles P-C4'-P energy: -11.548
tors. eta vs tors. theta energy: -9.155
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: 339
Temperature: 1.285714
Total energy: -147.615623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.615623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.574691 (E_RNA)
where:
Base-Base interactions energy: -98.933
where: short stacking energy: -25.548
Base-Backbone interact. energy: -0.001
local terms energy: -54.640149
where:
bonds (distance) C4'-P energy: -11.968
bonds (distance) P-C4' energy: -11.627
flat angles C4'-P-C4' energy: -14.579
flat angles P-C4'-P energy: -10.895
tors. eta vs tors. theta energy: -5.571
Dist. restrs. and SS energy: 5.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -117.226927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.226927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.339180 (E_RNA)
where:
Base-Base interactions energy: -68.759
where: short stacking energy: -24.365
Base-Backbone interact. energy: -1.349
local terms energy: -51.231350
where:
bonds (distance) C4'-P energy: -12.980
bonds (distance) P-C4' energy: -16.228
flat angles C4'-P-C4' energy: -11.459
flat angles P-C4'-P energy: -8.797
tors. eta vs tors. theta energy: -1.768
Dist. restrs. and SS energy: 4.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -227.017726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.017726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.488393 (E_RNA)
where:
Base-Base interactions energy: -142.599
where: short stacking energy: -63.901
Base-Backbone interact. energy: 0.397
local terms energy: -85.286143
where:
bonds (distance) C4'-P energy: -17.362
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -19.504
flat angles P-C4'-P energy: -10.788
tors. eta vs tors. theta energy: -17.880
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: 3
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -219.934436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.934436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.516916 (E_RNA)
where:
Base-Base interactions energy: -153.675
where: short stacking energy: -65.867
Base-Backbone interact. energy: -0.905
local terms energy: -66.003813
where:
bonds (distance) C4'-P energy: -6.696
bonds (distance) P-C4' energy: -15.050
flat angles C4'-P-C4' energy: -18.078
flat angles P-C4'-P energy: -9.404
tors. eta vs tors. theta energy: -16.776
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -217.334424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.334424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.655968 (E_RNA)
where:
Base-Base interactions energy: -141.490
where: short stacking energy: -54.787
Base-Backbone interact. energy: 1.401
local terms energy: -77.567496
where:
bonds (distance) C4'-P energy: -18.889
bonds (distance) P-C4' energy: -17.024
flat angles C4'-P-C4' energy: -14.620
flat angles P-C4'-P energy: -13.204
tors. eta vs tors. theta energy: -13.831
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -186.152397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.152397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.119497 (E_RNA)
where:
Base-Base interactions energy: -124.833
where: short stacking energy: -50.127
Base-Backbone interact. energy: -0.180
local terms energy: -62.106262
where:
bonds (distance) C4'-P energy: -17.659
bonds (distance) P-C4' energy: -9.717
flat angles C4'-P-C4' energy: -11.737
flat angles P-C4'-P energy: -12.433
tors. eta vs tors. theta energy: -10.560
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -191.435248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.435248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.695868 (E_RNA)
where:
Base-Base interactions energy: -126.334
where: short stacking energy: -45.785
Base-Backbone interact. energy: -0.751
local terms energy: -64.610956
where:
bonds (distance) C4'-P energy: -13.152
bonds (distance) P-C4' energy: -17.190
flat angles C4'-P-C4' energy: -13.225
flat angles P-C4'-P energy: -10.897
tors. eta vs tors. theta energy: -10.146
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: 2
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -156.241091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.241091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.469391 (E_RNA)
where:
Base-Base interactions energy: -103.786
where: short stacking energy: -43.154
Base-Backbone interact. energy: 0.305
local terms energy: -59.173406
where:
bonds (distance) C4'-P energy: -11.838
bonds (distance) P-C4' energy: -17.995
flat angles C4'-P-C4' energy: -15.536
flat angles P-C4'-P energy: -4.434
tors. eta vs tors. theta energy: -9.372
Dist. restrs. and SS energy: 6.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -142.723229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.723229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.409527 (E_RNA)
where:
Base-Base interactions energy: -102.609
where: short stacking energy: -36.201
Base-Backbone interact. energy: 2.938
local terms energy: -52.738580
where:
bonds (distance) C4'-P energy: -13.159
bonds (distance) P-C4' energy: -15.772
flat angles C4'-P-C4' energy: -5.116
flat angles P-C4'-P energy: -11.084
tors. eta vs tors. theta energy: -7.608
Dist. restrs. and SS energy: 9.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -135.906358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.906358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.840846 (E_RNA)
where:
Base-Base interactions energy: -87.482
where: short stacking energy: -32.384
Base-Backbone interact. energy: -0.538
local terms energy: -52.912052
where:
bonds (distance) C4'-P energy: -5.913
bonds (distance) P-C4' energy: -18.735
flat angles C4'-P-C4' energy: -17.290
flat angles P-C4'-P energy: -6.234
tors. eta vs tors. theta energy: -4.741
Dist. restrs. and SS energy: 4.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -223.488114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.488114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.896644 (E_RNA)
where:
Base-Base interactions energy: -147.322
where: short stacking energy: -63.132
Base-Backbone interact. energy: -0.168
local terms energy: -76.405892
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -12.971
flat angles C4'-P-C4' energy: -15.038
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -19.958
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -213.913317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.913317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.931559 (E_RNA)
where:
Base-Base interactions energy: -141.503
where: short stacking energy: -54.395
Base-Backbone interact. energy: -1.145
local terms energy: -71.283715
where:
bonds (distance) C4'-P energy: -12.067
bonds (distance) P-C4' energy: -16.218
flat angles C4'-P-C4' energy: -17.192
flat angles P-C4'-P energy: -13.248
tors. eta vs tors. theta energy: -12.559
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: 3, replica: 6
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -212.116340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.116340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.194182 (E_RNA)
where:
Base-Base interactions energy: -144.457
where: short stacking energy: -53.194
Base-Backbone interact. energy: 0.684
local terms energy: -69.848211
where:
bonds (distance) C4'-P energy: -12.820
bonds (distance) P-C4' energy: -15.352
flat angles C4'-P-C4' energy: -18.620
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -9.389
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -190.259828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.259828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.720473 (E_RNA)
where:
Base-Base interactions energy: -119.120
where: short stacking energy: -47.611
Base-Backbone interact. energy: -0.875
local terms energy: -72.725349
where:
bonds (distance) C4'-P energy: -14.615
bonds (distance) P-C4' energy: -17.883
flat angles C4'-P-C4' energy: -10.970
flat angles P-C4'-P energy: -13.801
tors. eta vs tors. theta energy: -15.456
Dist. restrs. and SS energy: 2.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -171.400862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.400862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.096081 (E_RNA)
where:
Base-Base interactions energy: -120.722
where: short stacking energy: -45.637
Base-Backbone interact. energy: 1.249
local terms energy: -52.623669
where:
bonds (distance) C4'-P energy: -11.816
bonds (distance) P-C4' energy: -11.515
flat angles C4'-P-C4' energy: -7.826
flat angles P-C4'-P energy: -8.690
tors. eta vs tors. theta energy: -12.777
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: 6, replica: 2
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -167.365783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.365783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.548079 (E_RNA)
where:
Base-Base interactions energy: -114.918
where: short stacking energy: -51.633
Base-Backbone interact. energy: -0.429
local terms energy: -58.955949
where:
bonds (distance) C4'-P energy: -15.813
bonds (distance) P-C4' energy: -15.329
flat angles C4'-P-C4' energy: -10.043
flat angles P-C4'-P energy: -9.154
tors. eta vs tors. theta energy: -8.617
Dist. restrs. and SS energy: 5.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -102.716537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.716537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.338749 (E_RNA)
where:
Base-Base interactions energy: -59.158
where: short stacking energy: -21.811
Base-Backbone interact. energy: 2.146
local terms energy: -56.326788
where:
bonds (distance) C4'-P energy: -13.384
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -11.715
flat angles P-C4'-P energy: -6.579
tors. eta vs tors. theta energy: -6.703
Dist. restrs. and SS energy: 10.622 (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: 5
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -105.452470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.452470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.985672 (E_RNA)
where:
Base-Base interactions energy: -65.101
where: short stacking energy: -26.153
Base-Backbone interact. energy: -1.957
local terms energy: -48.110176
where:
bonds (distance) C4'-P energy: -16.437
bonds (distance) P-C4' energy: -13.647
flat angles C4'-P-C4' energy: -7.948
flat angles P-C4'-P energy: -8.722
tors. eta vs tors. theta energy: -1.355
Dist. restrs. and SS energy: 9.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -229.379409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.379409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.577595 (E_RNA)
where:
Base-Base interactions energy: -146.540
where: short stacking energy: -64.704
Base-Backbone interact. energy: -0.124
local terms energy: -82.913836
where:
bonds (distance) C4'-P energy: -19.406
bonds (distance) P-C4' energy: -14.244
flat angles C4'-P-C4' energy: -16.867
flat angles P-C4'-P energy: -11.673
tors. eta vs tors. theta energy: -20.724
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -225.133637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.133637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.568725 (E_RNA)
where:
Base-Base interactions energy: -146.164
where: short stacking energy: -58.142
Base-Backbone interact. energy: 0.299
local terms energy: -79.703234
where:
bonds (distance) C4'-P energy: -15.489
bonds (distance) P-C4' energy: -19.831
flat angles C4'-P-C4' energy: -18.155
flat angles P-C4'-P energy: -13.300
tors. eta vs tors. theta energy: -12.928
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -213.389631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.389631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.484236 (E_RNA)
where:
Base-Base interactions energy: -134.198
where: short stacking energy: -53.601
Base-Backbone interact. energy: 0.755
local terms energy: -80.041255
where:
bonds (distance) C4'-P energy: -13.902
bonds (distance) P-C4' energy: -19.239
flat angles C4'-P-C4' energy: -17.636
flat angles P-C4'-P energy: -11.621
tors. eta vs tors. theta energy: -17.644
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -188.511349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.511349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.016092 (E_RNA)
where:
Base-Base interactions energy: -127.337
where: short stacking energy: -47.496
Base-Backbone interact. energy: -1.468
local terms energy: -61.210683
where:
bonds (distance) C4'-P energy: -16.729
bonds (distance) P-C4' energy: -15.691
flat angles C4'-P-C4' energy: -6.459
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -10.210
Dist. restrs. and SS energy: 1.505 (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: 1
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -198.785322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.785322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.884663 (E_RNA)
where:
Base-Base interactions energy: -138.928
where: short stacking energy: -60.532
Base-Backbone interact. energy: -0.559
local terms energy: -59.396890
where:
bonds (distance) C4'-P energy: -16.791
bonds (distance) P-C4' energy: -7.264
flat angles C4'-P-C4' energy: -13.558
flat angles P-C4'-P energy: -9.793
tors. eta vs tors. theta energy: -11.991
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -144.570713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.570713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.403499 (E_RNA)
where:
Base-Base interactions energy: -107.330
where: short stacking energy: -40.599
Base-Backbone interact. energy: -0.172
local terms energy: -45.501279
where:
bonds (distance) C4'-P energy: -13.243
bonds (distance) P-C4' energy: -9.246
flat angles C4'-P-C4' energy: -10.608
flat angles P-C4'-P energy: -4.658
tors. eta vs tors. theta energy: -7.747
Dist. restrs. and SS energy: 5.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -114.618865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.618865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.960236 (E_RNA)
where:
Base-Base interactions energy: -79.192
where: short stacking energy: -24.628
Base-Backbone interact. energy: -0.665
local terms energy: -40.904629
where:
bonds (distance) C4'-P energy: -9.335
bonds (distance) P-C4' energy: -16.930
flat angles C4'-P-C4' energy: -10.811
flat angles P-C4'-P energy: -4.114
tors. eta vs tors. theta energy: 0.286
Dist. restrs. and SS energy: 5.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -118.511709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.511709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.031855 (E_RNA)
where:
Base-Base interactions energy: -76.597
where: short stacking energy: -31.250
Base-Backbone interact. energy: -0.480
local terms energy: -48.954968
where:
bonds (distance) C4'-P energy: -15.100
bonds (distance) P-C4' energy: -5.102
flat angles C4'-P-C4' energy: -10.675
flat angles P-C4'-P energy: -12.159
tors. eta vs tors. theta energy: -5.918
Dist. restrs. and SS energy: 7.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -224.457085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.457085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.721024 (E_RNA)
where:
Base-Base interactions energy: -144.479
where: short stacking energy: -61.598
Base-Backbone interact. energy: -0.267
local terms energy: -79.975271
where:
bonds (distance) C4'-P energy: -15.755
bonds (distance) P-C4' energy: -16.828
flat angles C4'-P-C4' energy: -17.837
flat angles P-C4'-P energy: -11.676
tors. eta vs tors. theta energy: -17.879
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -217.625392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.625392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.186020 (E_RNA)
where:
Base-Base interactions energy: -135.745
where: short stacking energy: -55.772
Base-Backbone interact. energy: -1.416
local terms energy: -81.025046
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -19.688
flat angles C4'-P-C4' energy: -19.617
flat angles P-C4'-P energy: -10.497
tors. eta vs tors. theta energy: -15.150
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: 3, replica: 6
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -203.653877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.653877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.749260 (E_RNA)
where:
Base-Base interactions energy: -132.333
where: short stacking energy: -53.410
Base-Backbone interact. energy: -0.303
local terms energy: -73.541847
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -15.832
flat angles C4'-P-C4' energy: -16.661
flat angles P-C4'-P energy: -11.161
tors. eta vs tors. theta energy: -14.000
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.429 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -200.344303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.344303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.639634 (E_RNA)
where:
Base-Base interactions energy: -134.274
where: short stacking energy: -56.514
Base-Backbone interact. energy: -0.606
local terms energy: -66.759027
where:
bonds (distance) C4'-P energy: -15.859
bonds (distance) P-C4' energy: -15.557
flat angles C4'-P-C4' energy: -13.140
flat angles P-C4'-P energy: -3.691
tors. eta vs tors. theta energy: -18.512
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -193.598157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.598157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.824645 (E_RNA)
where:
Base-Base interactions energy: -131.003
where: short stacking energy: -51.382
Base-Backbone interact. energy: 2.315
local terms energy: -65.136857
where:
bonds (distance) C4'-P energy: -15.277
bonds (distance) P-C4' energy: -13.598
flat angles C4'-P-C4' energy: -17.295
flat angles P-C4'-P energy: -6.449
tors. eta vs tors. theta energy: -12.518
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: 6, replica: 2
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -157.013320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.013320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.623573 (E_RNA)
where:
Base-Base interactions energy: -104.291
where: short stacking energy: -40.157
Base-Backbone interact. energy: -0.197
local terms energy: -56.950259
where:
bonds (distance) C4'-P energy: -12.682
bonds (distance) P-C4' energy: -15.933
flat angles C4'-P-C4' energy: -12.748
flat angles P-C4'-P energy: -10.557
tors. eta vs tors. theta energy: -5.030
Dist. restrs. and SS energy: 3.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -114.485833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.485833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.910293 (E_RNA)
where:
Base-Base interactions energy: -80.556
where: short stacking energy: -21.292
Base-Backbone interact. energy: -1.157
local terms energy: -44.267083
where:
bonds (distance) C4'-P energy: -14.881
bonds (distance) P-C4' energy: -12.338
flat angles C4'-P-C4' energy: -10.319
flat angles P-C4'-P energy: -9.139
tors. eta vs tors. theta energy: 2.411
Dist. restrs. and SS energy: 10.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -95.404671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.404671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.363933 (E_RNA)
where:
Base-Base interactions energy: -67.581
where: short stacking energy: -35.890
Base-Backbone interact. energy: 0.894
local terms energy: -41.034795
where:
bonds (distance) C4'-P energy: -10.285
bonds (distance) P-C4' energy: -7.893
flat angles C4'-P-C4' energy: -10.910
flat angles P-C4'-P energy: -7.798
tors. eta vs tors. theta energy: -4.149
Dist. restrs. and SS energy: 11.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -225.197286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.197286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.453293 (E_RNA)
where:
Base-Base interactions energy: -147.087
where: short stacking energy: -63.033
Base-Backbone interact. energy: -0.591
local terms energy: -77.775170
where:
bonds (distance) C4'-P energy: -15.747
bonds (distance) P-C4' energy: -19.839
flat angles C4'-P-C4' energy: -13.759
flat angles P-C4'-P energy: -13.720
tors. eta vs tors. theta energy: -14.711
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: 8
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -215.751068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.751068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.789140 (E_RNA)
where:
Base-Base interactions energy: -140.820
where: short stacking energy: -57.843
Base-Backbone interact. energy: -0.295
local terms energy: -74.673585
where:
bonds (distance) C4'-P energy: -13.374
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -17.641
flat angles P-C4'-P energy: -8.385
tors. eta vs tors. theta energy: -16.397
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: 6
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -212.924236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.924236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.184269 (E_RNA)
where:
Base-Base interactions energy: -136.289
where: short stacking energy: -55.098
Base-Backbone interact. energy: -0.185
local terms energy: -77.839300
where:
bonds (distance) C4'-P energy: -16.198
bonds (distance) P-C4' energy: -18.505
flat angles C4'-P-C4' energy: -18.288
flat angles P-C4'-P energy: -7.938
tors. eta vs tors. theta energy: -16.910
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -191.413326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.413326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.076668 (E_RNA)
where:
Base-Base interactions energy: -127.025
where: short stacking energy: -57.262
Base-Backbone interact. energy: -0.740
local terms energy: -64.311132
where:
bonds (distance) C4'-P energy: -12.253
bonds (distance) P-C4' energy: -15.271
flat angles C4'-P-C4' energy: -12.896
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -13.244
Dist. restrs. and SS energy: 0.663 (S_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: 344
Temperature: 1.157143
Total energy: -159.472104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.472104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.930157 (E_RNA)
where:
Base-Base interactions energy: -107.054
where: short stacking energy: -35.441
Base-Backbone interact. energy: -0.171
local terms energy: -59.316348
where:
bonds (distance) C4'-P energy: -13.351
bonds (distance) P-C4' energy: -14.013
flat angles C4'-P-C4' energy: -12.752
flat angles P-C4'-P energy: -12.521
tors. eta vs tors. theta energy: -6.679
Dist. restrs. and SS energy: 6.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -183.683294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.683294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.938242 (E_RNA)
where:
Base-Base interactions energy: -124.566
where: short stacking energy: -44.536
Base-Backbone interact. energy: -0.188
local terms energy: -59.183962
where:
bonds (distance) C4'-P energy: -11.652
bonds (distance) P-C4' energy: -15.181
flat angles C4'-P-C4' energy: -14.646
flat angles P-C4'-P energy: -5.136
tors. eta vs tors. theta energy: -12.569
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: 7, replica: 5
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -116.718432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.718432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.714249 (E_RNA)
where:
Base-Base interactions energy: -70.961
where: short stacking energy: -28.361
Base-Backbone interact. energy: -0.611
local terms energy: -55.344146
where:
bonds (distance) C4'-P energy: -14.121
bonds (distance) P-C4' energy: -11.452
flat angles C4'-P-C4' energy: -14.527
flat angles P-C4'-P energy: -12.322
tors. eta vs tors. theta energy: -2.923
Dist. restrs. and SS energy: 9.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -72.818695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.818695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.655479 (E_RNA)
where:
Base-Base interactions energy: -45.286
where: short stacking energy: -16.389
Base-Backbone interact. energy: -0.088
local terms energy: -39.280832
where:
bonds (distance) C4'-P energy: -10.041
bonds (distance) P-C4' energy: -12.248
flat angles C4'-P-C4' energy: -5.926
flat angles P-C4'-P energy: -10.584
tors. eta vs tors. theta energy: -0.482
Dist. restrs. and SS energy: 11.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -222.933587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.933587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.250164 (E_RNA)
where:
Base-Base interactions energy: -151.844
where: short stacking energy: -65.677
Base-Backbone interact. energy: -0.548
local terms energy: -70.858777
where:
bonds (distance) C4'-P energy: -10.964
bonds (distance) P-C4' energy: -16.918
flat angles C4'-P-C4' energy: -17.538
flat angles P-C4'-P energy: -12.289
tors. eta vs tors. theta energy: -13.150
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -215.127068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.127068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.281756 (E_RNA)
where:
Base-Base interactions energy: -143.557
where: short stacking energy: -50.446
Base-Backbone interact. energy: -0.773
local terms energy: -71.031712
where:
bonds (distance) C4'-P energy: -16.219
bonds (distance) P-C4' energy: -15.143
flat angles C4'-P-C4' energy: -13.542
flat angles P-C4'-P energy: -9.079
tors. eta vs tors. theta energy: -17.050
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -216.995188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.995188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.160554 (E_RNA)
where:
Base-Base interactions energy: -135.685
where: short stacking energy: -51.202
Base-Backbone interact. energy: -0.398
local terms energy: -81.126034
where:
bonds (distance) C4'-P energy: -14.712
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -16.326
flat angles P-C4'-P energy: -11.965
tors. eta vs tors. theta energy: -19.280
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -195.814668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.814668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.937450 (E_RNA)
where:
Base-Base interactions energy: -132.098
where: short stacking energy: -51.955
Base-Backbone interact. energy: -0.508
local terms energy: -63.648732
where:
bonds (distance) C4'-P energy: -16.788
bonds (distance) P-C4' energy: -11.192
flat angles C4'-P-C4' energy: -13.050
flat angles P-C4'-P energy: -9.963
tors. eta vs tors. theta energy: -12.656
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -176.420598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.420598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.157044 (E_RNA)
where:
Base-Base interactions energy: -118.398
where: short stacking energy: -53.153
Base-Backbone interact. energy: -0.102
local terms energy: -60.258093
where:
bonds (distance) C4'-P energy: -16.897
bonds (distance) P-C4' energy: -12.833
flat angles C4'-P-C4' energy: -12.259
flat angles P-C4'-P energy: -8.154
tors. eta vs tors. theta energy: -10.115
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -167.560262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.560262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.444263 (E_RNA)
where:
Base-Base interactions energy: -116.458
where: short stacking energy: -36.637
Base-Backbone interact. energy: -0.453
local terms energy: -51.533025
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -9.600
flat angles C4'-P-C4' energy: -9.062
flat angles P-C4'-P energy: -8.896
tors. eta vs tors. theta energy: -8.734
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -114.843768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.843768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.706884 (E_RNA)
where:
Base-Base interactions energy: -78.066
where: short stacking energy: -27.310
Base-Backbone interact. energy: -0.468
local terms energy: -49.172822
where:
bonds (distance) C4'-P energy: -12.534
bonds (distance) P-C4' energy: -15.005
flat angles C4'-P-C4' energy: -17.190
flat angles P-C4'-P energy: -3.412
tors. eta vs tors. theta energy: -1.032
Dist. restrs. and SS energy: 12.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -84.860062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.860062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.362428 (E_RNA)
where:
Base-Base interactions energy: -52.296
where: short stacking energy: -18.545
Base-Backbone interact. energy: -0.648
local terms energy: -45.763591
where:
bonds (distance) C4'-P energy: -8.022
bonds (distance) P-C4' energy: -13.144
flat angles C4'-P-C4' energy: -17.001
flat angles P-C4'-P energy: -9.713
tors. eta vs tors. theta energy: 2.116
Dist. restrs. and SS energy: 13.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -226.117460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.117460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.140394 (E_RNA)
where:
Base-Base interactions energy: -150.089
where: short stacking energy: -61.554
Base-Backbone interact. energy: -0.409
local terms energy: -76.728342
where:
bonds (distance) C4'-P energy: -14.060
bonds (distance) P-C4' energy: -19.146
flat angles C4'-P-C4' energy: -15.582
flat angles P-C4'-P energy: -11.005
tors. eta vs tors. theta energy: -16.936
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -221.998408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.998408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.259257 (E_RNA)
where:
Base-Base interactions energy: -142.816
where: short stacking energy: -56.673
Base-Backbone interact. energy: -0.853
local terms energy: -78.590180
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -19.101
flat angles C4'-P-C4' energy: -14.792
flat angles P-C4'-P energy: -12.719
tors. eta vs tors. theta energy: -16.605
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: 8
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -206.082125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.082125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.465528 (E_RNA)
where:
Base-Base interactions energy: -130.619
where: short stacking energy: -51.102
Base-Backbone interact. energy: 0.062
local terms energy: -75.909089
where:
bonds (distance) C4'-P energy: -10.703
bonds (distance) P-C4' energy: -18.478
flat angles C4'-P-C4' energy: -17.153
flat angles P-C4'-P energy: -11.571
tors. eta vs tors. theta energy: -18.003
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -188.222263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.222263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.784652 (E_RNA)
where:
Base-Base interactions energy: -127.867
where: short stacking energy: -49.168
Base-Backbone interact. energy: -0.295
local terms energy: -64.622617
where:
bonds (distance) C4'-P energy: -10.273
bonds (distance) P-C4' energy: -13.137
flat angles C4'-P-C4' energy: -19.273
flat angles P-C4'-P energy: -10.139
tors. eta vs tors. theta energy: -11.800
Dist. restrs. and SS energy: 4.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -191.478682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.478682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.528359 (E_RNA)
where:
Base-Base interactions energy: -123.940
where: short stacking energy: -37.176
Base-Backbone interact. energy: -1.284
local terms energy: -68.304517
where:
bonds (distance) C4'-P energy: -12.132
bonds (distance) P-C4' energy: -16.998
flat angles C4'-P-C4' energy: -17.247
flat angles P-C4'-P energy: -11.219
tors. eta vs tors. theta energy: -10.709
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -170.297758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.297758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.852984 (E_RNA)
where:
Base-Base interactions energy: -114.003
where: short stacking energy: -48.923
Base-Backbone interact. energy: -0.047
local terms energy: -58.404025
where:
bonds (distance) C4'-P energy: -12.915
bonds (distance) P-C4' energy: -13.579
flat angles C4'-P-C4' energy: -16.710
flat angles P-C4'-P energy: -5.706
tors. eta vs tors. theta energy: -9.495
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -132.666689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.666689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.608442 (E_RNA)
where:
Base-Base interactions energy: -80.639
where: short stacking energy: -38.175
Base-Backbone interact. energy: -0.447
local terms energy: -57.522432
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -13.330
flat angles C4'-P-C4' energy: -8.221
flat angles P-C4'-P energy: -9.932
tors. eta vs tors. theta energy: -11.046
Dist. restrs. and SS energy: 5.942 (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: 346
Temperature: 1.350000
Total energy: -100.717228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.717228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.485403 (E_RNA)
where:
Base-Base interactions energy: -63.841
where: short stacking energy: -23.327
Base-Backbone interact. energy: 1.061
local terms energy: -45.705550
where:
bonds (distance) C4'-P energy: -8.970
bonds (distance) P-C4' energy: -16.329
flat angles C4'-P-C4' energy: -14.420
flat angles P-C4'-P energy: -7.217
tors. eta vs tors. theta energy: 1.230
Dist. restrs. and SS energy: 7.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -227.158998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.158998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.316960 (E_RNA)
where:
Base-Base interactions energy: -141.387
where: short stacking energy: -56.736
Base-Backbone interact. energy: 0.329
local terms energy: -86.293481
where:
bonds (distance) C4'-P energy: -19.931
bonds (distance) P-C4' energy: -20.368
flat angles C4'-P-C4' energy: -16.341
flat angles P-C4'-P energy: -12.907
tors. eta vs tors. theta energy: -16.746
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -225.302937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.302937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.515056 (E_RNA)
where:
Base-Base interactions energy: -146.917
where: short stacking energy: -63.310
Base-Backbone interact. energy: 0.718
local terms energy: -79.316055
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -19.276
flat angles C4'-P-C4' energy: -15.933
flat angles P-C4'-P energy: -13.270
tors. eta vs tors. theta energy: -14.052
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -188.575940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.575940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.546555 (E_RNA)
where:
Base-Base interactions energy: -116.304
where: short stacking energy: -39.449
Base-Backbone interact. energy: -0.154
local terms energy: -74.078022
where:
bonds (distance) C4'-P energy: -14.832
bonds (distance) P-C4' energy: -21.311
flat angles C4'-P-C4' energy: -15.538
flat angles P-C4'-P energy: -11.435
tors. eta vs tors. theta energy: -10.962
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -206.557766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.557766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.711534 (E_RNA)
where:
Base-Base interactions energy: -134.178
where: short stacking energy: -48.758
Base-Backbone interact. energy: -0.234
local terms energy: -72.299947
where:
bonds (distance) C4'-P energy: -14.245
bonds (distance) P-C4' energy: -19.185
flat angles C4'-P-C4' energy: -13.629
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: -11.597
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -178.457207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.457207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.163960 (E_RNA)
where:
Base-Base interactions energy: -111.391
where: short stacking energy: -40.528
Base-Backbone interact. energy: -0.954
local terms energy: -68.819044
where:
bonds (distance) C4'-P energy: -12.345
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -18.753
flat angles P-C4'-P energy: -12.187
tors. eta vs tors. theta energy: -7.110
Dist. restrs. and SS energy: 2.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -158.699938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.699938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.486876 (E_RNA)
where:
Base-Base interactions energy: -98.715
where: short stacking energy: -31.615
Base-Backbone interact. energy: 0.153
local terms energy: -61.925074
where:
bonds (distance) C4'-P energy: -14.583
bonds (distance) P-C4' energy: -16.563
flat angles C4'-P-C4' energy: -15.748
flat angles P-C4'-P energy: -13.776
tors. eta vs tors. theta energy: -1.255
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: 7, replica: 2
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -143.424878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.424878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.308359 (E_RNA)
where:
Base-Base interactions energy: -96.874
where: short stacking energy: -33.359
Base-Backbone interact. energy: -0.067
local terms energy: -48.367605
where:
bonds (distance) C4'-P energy: -10.857
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -4.023
flat angles P-C4'-P energy: -7.612
tors. eta vs tors. theta energy: -6.581
Dist. restrs. and SS energy: 1.883 (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: 4
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -108.259411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.259411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.305942 (E_RNA)
where:
Base-Base interactions energy: -65.694
where: short stacking energy: -21.356
Base-Backbone interact. energy: -0.247
local terms energy: -48.473845
where:
bonds (distance) C4'-P energy: -10.753
bonds (distance) P-C4' energy: -16.372
flat angles C4'-P-C4' energy: -12.531
flat angles P-C4'-P energy: -2.662
tors. eta vs tors. theta energy: -6.156
Dist. restrs. and SS energy: 6.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -220.401011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.401011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.794572 (E_RNA)
where:
Base-Base interactions energy: -142.694
where: short stacking energy: -62.583
Base-Backbone interact. energy: -1.296
local terms energy: -76.804635
where:
bonds (distance) C4'-P energy: -15.966
bonds (distance) P-C4' energy: -18.580
flat angles C4'-P-C4' energy: -18.498
flat angles P-C4'-P energy: -12.899
tors. eta vs tors. theta energy: -10.862
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: 2, replica: 6
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -223.025304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.025304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.334418 (E_RNA)
where:
Base-Base interactions energy: -143.884
where: short stacking energy: -59.410
Base-Backbone interact. energy: -0.482
local terms energy: -78.968698
where:
bonds (distance) C4'-P energy: -14.078
bonds (distance) P-C4' energy: -18.664
flat angles C4'-P-C4' energy: -17.543
flat angles P-C4'-P energy: -12.254
tors. eta vs tors. theta energy: -16.431
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -209.648606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.648606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.691198 (E_RNA)
where:
Base-Base interactions energy: -143.930
where: short stacking energy: -61.758
Base-Backbone interact. energy: -0.323
local terms energy: -65.438444
where:
bonds (distance) C4'-P energy: -13.315
bonds (distance) P-C4' energy: -9.594
flat angles C4'-P-C4' energy: -15.666
flat angles P-C4'-P energy: -12.564
tors. eta vs tors. theta energy: -14.299
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: 4, replica: 8
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -213.403233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.403233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.531772 (E_RNA)
where:
Base-Base interactions energy: -135.807
where: short stacking energy: -58.345
Base-Backbone interact. energy: -0.407
local terms energy: -77.318616
where:
bonds (distance) C4'-P energy: -18.236
bonds (distance) P-C4' energy: -15.640
flat angles C4'-P-C4' energy: -16.576
flat angles P-C4'-P energy: -12.412
tors. eta vs tors. theta energy: -14.455
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -165.407652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.407652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.764573 (E_RNA)
where:
Base-Base interactions energy: -116.017
where: short stacking energy: -39.804
Base-Backbone interact. energy: -0.540
local terms energy: -51.334494
where:
bonds (distance) C4'-P energy: -14.281
bonds (distance) P-C4' energy: -10.776
flat angles C4'-P-C4' energy: -9.923
flat angles P-C4'-P energy: -6.266
tors. eta vs tors. theta energy: -10.089
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -185.440827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.440827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.992732 (E_RNA)
where:
Base-Base interactions energy: -128.982
where: short stacking energy: -41.507
Base-Backbone interact. energy: -0.869
local terms energy: -56.142242
where:
bonds (distance) C4'-P energy: -12.649
bonds (distance) P-C4' energy: -4.925
flat angles C4'-P-C4' energy: -15.277
flat angles P-C4'-P energy: -11.802
tors. eta vs tors. theta energy: -11.488
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: 7, replica: 4
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -119.741679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.741679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.691417 (E_RNA)
where:
Base-Base interactions energy: -70.824
where: short stacking energy: -28.563
Base-Backbone interact. energy: -0.380
local terms energy: -59.135856
where:
bonds (distance) C4'-P energy: -15.169
bonds (distance) P-C4' energy: -18.250
flat angles C4'-P-C4' energy: -10.436
flat angles P-C4'-P energy: -7.603
tors. eta vs tors. theta energy: -7.679
Dist. restrs. and SS energy: 4.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.649 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -138.609410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.609410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.962044 (E_RNA)
where:
Base-Base interactions energy: -87.218
where: short stacking energy: -23.464
Base-Backbone interact. energy: -0.083
local terms energy: -54.660585
where:
bonds (distance) C4'-P energy: -14.605
bonds (distance) P-C4' energy: -20.286
flat angles C4'-P-C4' energy: -3.198
flat angles P-C4'-P energy: -12.584
tors. eta vs tors. theta energy: -3.988
Dist. restrs. and SS energy: 3.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -218.686005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.686005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.724313 (E_RNA)
where:
Base-Base interactions energy: -141.307
where: short stacking energy: -53.460
Base-Backbone interact. energy: -0.953
local terms energy: -76.464463
where:
bonds (distance) C4'-P energy: -15.191
bonds (distance) P-C4' energy: -17.160
flat angles C4'-P-C4' energy: -18.349
flat angles P-C4'-P energy: -11.262
tors. eta vs tors. theta energy: -14.503
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: 2, replica: 1
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -214.939869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.939869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.165445 (E_RNA)
where:
Base-Base interactions energy: -147.013
where: short stacking energy: -58.463
Base-Backbone interact. energy: -0.419
local terms energy: -67.733549
where:
bonds (distance) C4'-P energy: -12.949
bonds (distance) P-C4' energy: -16.353
flat angles C4'-P-C4' energy: -15.692
flat angles P-C4'-P energy: -10.986
tors. eta vs tors. theta energy: -11.754
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -207.714635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.714635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.070428 (E_RNA)
where:
Base-Base interactions energy: -136.417
where: short stacking energy: -54.832
Base-Backbone interact. energy: -0.666
local terms energy: -71.516015
where:
bonds (distance) C4'-P energy: -15.087
bonds (distance) P-C4' energy: -18.009
flat angles C4'-P-C4' energy: -10.822
flat angles P-C4'-P energy: -13.703
tors. eta vs tors. theta energy: -13.895
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -210.475076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.475076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.637760 (E_RNA)
where:
Base-Base interactions energy: -136.570
where: short stacking energy: -53.106
Base-Backbone interact. energy: -0.335
local terms energy: -73.894354
where:
bonds (distance) C4'-P energy: -16.397
bonds (distance) P-C4' energy: -18.118
flat angles C4'-P-C4' energy: -15.091
flat angles P-C4'-P energy: -10.740
tors. eta vs tors. theta energy: -13.547
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -157.876313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.876313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.621099 (E_RNA)
where:
Base-Base interactions energy: -105.349
where: short stacking energy: -34.487
Base-Backbone interact. energy: -0.521
local terms energy: -54.750675
where:
bonds (distance) C4'-P energy: -10.327
bonds (distance) P-C4' energy: -13.560
flat angles C4'-P-C4' energy: -16.639
flat angles P-C4'-P energy: -3.195
tors. eta vs tors. theta energy: -11.029
Dist. restrs. and SS energy: 2.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -183.521435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.521435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.337422 (E_RNA)
where:
Base-Base interactions energy: -120.843
where: short stacking energy: -41.092
Base-Backbone interact. energy: -0.321
local terms energy: -63.173014
where:
bonds (distance) C4'-P energy: -16.078
bonds (distance) P-C4' energy: -13.866
flat angles C4'-P-C4' energy: -12.852
flat angles P-C4'-P energy: -9.585
tors. eta vs tors. theta energy: -10.791
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -124.467897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.467897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.750806 (E_RNA)
where:
Base-Base interactions energy: -77.283
where: short stacking energy: -27.895
Base-Backbone interact. energy: -0.216
local terms energy: -55.130964
where:
bonds (distance) C4'-P energy: -10.582
bonds (distance) P-C4' energy: -16.912
flat angles C4'-P-C4' energy: -12.277
flat angles P-C4'-P energy: -8.004
tors. eta vs tors. theta energy: -7.357
Dist. restrs. and SS energy: 6.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -149.760173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.760173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.534973 (E_RNA)
where:
Base-Base interactions energy: -93.403
where: short stacking energy: -39.749
Base-Backbone interact. energy: -0.023
local terms energy: -61.109044
where:
bonds (distance) C4'-P energy: -15.621
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -3.385
flat angles P-C4'-P energy: -11.912
tors. eta vs tors. theta energy: -12.460
Dist. restrs. and SS energy: 4.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -224.764632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.764632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.994055 (E_RNA)
where:
Base-Base interactions energy: -144.108
where: short stacking energy: -59.077
Base-Backbone interact. energy: -0.645
local terms energy: -80.628121
where:
bonds (distance) C4'-P energy: -14.248
bonds (distance) P-C4' energy: -18.551
flat angles C4'-P-C4' energy: -19.259
flat angles P-C4'-P energy: -15.041
tors. eta vs tors. theta energy: -13.529
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -213.437698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.437698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.575650 (E_RNA)
where:
Base-Base interactions energy: -136.402
where: short stacking energy: -59.432
Base-Backbone interact. energy: -0.338
local terms energy: -76.835812
where:
bonds (distance) C4'-P energy: -14.025
bonds (distance) P-C4' energy: -19.027
flat angles C4'-P-C4' energy: -13.625
flat angles P-C4'-P energy: -14.274
tors. eta vs tors. theta energy: -15.885
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: 350
Temperature: 1.028571
Total energy: -192.280772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.280772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.688733 (E_RNA)
where:
Base-Base interactions energy: -126.193
where: short stacking energy: -49.033
Base-Backbone interact. energy: -0.257
local terms energy: -70.603580
where:
bonds (distance) C4'-P energy: -17.130
bonds (distance) P-C4' energy: -12.681
flat angles C4'-P-C4' energy: -18.036
flat angles P-C4'-P energy: -12.232
tors. eta vs tors. theta energy: -10.525
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.365 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -202.974855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.974855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.112337 (E_RNA)
where:
Base-Base interactions energy: -133.795
where: short stacking energy: -53.407
Base-Backbone interact. energy: 0.822
local terms energy: -74.504665
where:
bonds (distance) C4'-P energy: -15.258
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -13.495
flat angles P-C4'-P energy: -12.020
tors. eta vs tors. theta energy: -14.000
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.365 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -192.055938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.055938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.396962 (E_RNA)
where:
Base-Base interactions energy: -122.937
where: short stacking energy: -34.637
Base-Backbone interact. energy: -0.384
local terms energy: -69.076169
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -14.744
flat angles C4'-P-C4' energy: -15.859
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -9.827
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -145.971242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.971242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.303762 (E_RNA)
where:
Base-Base interactions energy: -94.323
where: short stacking energy: -32.266
Base-Backbone interact. energy: -0.292
local terms energy: -55.688436
where:
bonds (distance) C4'-P energy: -12.198
bonds (distance) P-C4' energy: -13.091
flat angles C4'-P-C4' energy: -16.300
flat angles P-C4'-P energy: -8.446
tors. eta vs tors. theta energy: -5.654
Dist. restrs. and SS energy: 4.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -137.260637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.260637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.843225 (E_RNA)
where:
Base-Base interactions energy: -94.756
where: short stacking energy: -38.052
Base-Backbone interact. energy: -0.006
local terms energy: -46.081490
where:
bonds (distance) C4'-P energy: -7.111
bonds (distance) P-C4' energy: -13.832
flat angles C4'-P-C4' energy: -11.867
flat angles P-C4'-P energy: -5.025
tors. eta vs tors. theta energy: -8.246
Dist. restrs. and SS energy: 3.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -123.628177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.628177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.987520 (E_RNA)
where:
Base-Base interactions energy: -75.604
where: short stacking energy: -28.860
Base-Backbone interact. energy: -0.182
local terms energy: -53.407345
where:
bonds (distance) C4'-P energy: -14.472
bonds (distance) P-C4' energy: -18.089
flat angles C4'-P-C4' energy: -12.266
flat angles P-C4'-P energy: -4.335
tors. eta vs tors. theta energy: -4.244
Dist. restrs. and SS energy: 4.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -227.165668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.165668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.377785 (E_RNA)
where:
Base-Base interactions energy: -146.576
where: short stacking energy: -61.183
Base-Backbone interact. energy: -0.957
local terms energy: -81.171855
where:
bonds (distance) C4'-P energy: -17.580
bonds (distance) P-C4' energy: -18.189
flat angles C4'-P-C4' energy: -18.006
flat angles P-C4'-P energy: -11.726
tors. eta vs tors. theta energy: -15.671
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -203.376418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.376418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.304889 (E_RNA)
where:
Base-Base interactions energy: -137.648
where: short stacking energy: -55.168
Base-Backbone interact. energy: -0.292
local terms energy: -69.167152
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -15.055
flat angles C4'-P-C4' energy: -15.723
flat angles P-C4'-P energy: -9.617
tors. eta vs tors. theta energy: -13.399
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.802 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -202.560510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.560510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.019794 (E_RNA)
where:
Base-Base interactions energy: -131.222
where: short stacking energy: -46.897
Base-Backbone interact. energy: -0.644
local terms energy: -71.397728
where:
bonds (distance) C4'-P energy: -15.621
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -16.791
flat angles P-C4'-P energy: -12.578
tors. eta vs tors. theta energy: -8.046
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -208.658218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.658218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.067612 (E_RNA)
where:
Base-Base interactions energy: -141.607
where: short stacking energy: -56.422
Base-Backbone interact. energy: -0.396
local terms energy: -67.651383
where:
bonds (distance) C4'-P energy: -10.620
bonds (distance) P-C4' energy: -19.377
flat angles C4'-P-C4' energy: -18.234
flat angles P-C4'-P energy: -6.679
tors. eta vs tors. theta energy: -12.742
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -183.077225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.077225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.491057 (E_RNA)
where:
Base-Base interactions energy: -114.417
where: short stacking energy: -39.918
Base-Backbone interact. energy: 0.485
local terms energy: -69.559562
where:
bonds (distance) C4'-P energy: -18.242
bonds (distance) P-C4' energy: -15.403
flat angles C4'-P-C4' energy: -14.694
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -9.601
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -157.849750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.849750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.655574 (E_RNA)
where:
Base-Base interactions energy: -112.544
where: short stacking energy: -29.175
Base-Backbone interact. energy: -0.028
local terms energy: -49.231882
where:
bonds (distance) C4'-P energy: -12.111
bonds (distance) P-C4' energy: -17.091
flat angles C4'-P-C4' energy: -6.187
flat angles P-C4'-P energy: -7.718
tors. eta vs tors. theta energy: -6.125
Dist. restrs. and SS energy: 3.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -133.144906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.144906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.280561 (E_RNA)
where:
Base-Base interactions energy: -88.832
where: short stacking energy: -33.768
Base-Backbone interact. energy: -0.372
local terms energy: -47.768612
where:
bonds (distance) C4'-P energy: -14.443
bonds (distance) P-C4' energy: -12.765
flat angles C4'-P-C4' energy: -9.892
flat angles P-C4'-P energy: -5.031
tors. eta vs tors. theta energy: -5.638
Dist. restrs. and SS energy: 3.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -127.963928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.963928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.480081 (E_RNA)
where:
Base-Base interactions energy: -82.739
where: short stacking energy: -34.238
Base-Backbone interact. energy: -0.386
local terms energy: -50.532746
where:
bonds (distance) C4'-P energy: -9.863
bonds (distance) P-C4' energy: -14.815
flat angles C4'-P-C4' energy: -18.696
flat angles P-C4'-P energy: 1.467
tors. eta vs tors. theta energy: -8.626
Dist. restrs. and SS energy: 4.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -214.436600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.436600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.637128 (E_RNA)
where:
Base-Base interactions energy: -137.839
where: short stacking energy: -52.395
Base-Backbone interact. energy: -0.719
local terms energy: -77.618350
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -18.288
flat angles C4'-P-C4' energy: -14.805
flat angles P-C4'-P energy: -14.844
tors. eta vs tors. theta energy: -15.599
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -214.777362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.777362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.052738 (E_RNA)
where:
Base-Base interactions energy: -138.286
where: short stacking energy: -53.591
Base-Backbone interact. energy: -0.154
local terms energy: -78.544754
where:
bonds (distance) C4'-P energy: -16.335
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -15.819
flat angles P-C4'-P energy: -10.595
tors. eta vs tors. theta energy: -16.251
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -211.323214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.323214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.462553 (E_RNA)
where:
Base-Base interactions energy: -138.718
where: short stacking energy: -50.782
Base-Backbone interact. energy: -0.343
local terms energy: -72.401237
where:
bonds (distance) C4'-P energy: -15.817
bonds (distance) P-C4' energy: -17.523
flat angles C4'-P-C4' energy: -18.670
flat angles P-C4'-P energy: -8.642
tors. eta vs tors. theta energy: -11.750
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: 6
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -205.029737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.029737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.261893 (E_RNA)
where:
Base-Base interactions energy: -140.874
where: short stacking energy: -54.773
Base-Backbone interact. energy: -0.298
local terms energy: -64.090100
where:
bonds (distance) C4'-P energy: -14.000
bonds (distance) P-C4' energy: -19.671
flat angles C4'-P-C4' energy: -12.255
flat angles P-C4'-P energy: -4.369
tors. eta vs tors. theta energy: -13.795
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -170.338087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.338087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.883752 (E_RNA)
where:
Base-Base interactions energy: -119.293
where: short stacking energy: -41.363
Base-Backbone interact. energy: -0.131
local terms energy: -54.885214
where:
bonds (distance) C4'-P energy: -18.430
bonds (distance) P-C4' energy: -11.386
flat angles C4'-P-C4' energy: -6.999
flat angles P-C4'-P energy: -9.374
tors. eta vs tors. theta energy: -8.696
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -176.101057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.101057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.803030 (E_RNA)
where:
Base-Base interactions energy: -123.285
where: short stacking energy: -40.373
Base-Backbone interact. energy: -1.103
local terms energy: -55.415735
where:
bonds (distance) C4'-P energy: -10.245
bonds (distance) P-C4' energy: -11.781
flat angles C4'-P-C4' energy: -15.937
flat angles P-C4'-P energy: -10.827
tors. eta vs tors. theta energy: -6.627
Dist. restrs. and SS energy: 3.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -159.293146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.293146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.134642 (E_RNA)
where:
Base-Base interactions energy: -106.170
where: short stacking energy: -36.661
Base-Backbone interact. energy: 3.030
local terms energy: -59.993703
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -14.741
flat angles C4'-P-C4' energy: -14.659
flat angles P-C4'-P energy: -8.551
tors. eta vs tors. theta energy: -8.175
Dist. restrs. and SS energy: 3.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -122.874135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.874135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.412956 (E_RNA)
where:
Base-Base interactions energy: -69.861
where: short stacking energy: -21.449
Base-Backbone interact. energy: -0.160
local terms energy: -56.392393
where:
bonds (distance) C4'-P energy: -15.308
bonds (distance) P-C4' energy: -15.147
flat angles C4'-P-C4' energy: -11.036
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -3.600
Dist. restrs. and SS energy: 3.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -224.924051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.924051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.484254 (E_RNA)
where:
Base-Base interactions energy: -143.881
where: short stacking energy: -48.777
Base-Backbone interact. energy: -1.303
local terms energy: -80.300100
where:
bonds (distance) C4'-P energy: -17.121
bonds (distance) P-C4' energy: -17.052
flat angles C4'-P-C4' energy: -18.758
flat angles P-C4'-P energy: -13.703
tors. eta vs tors. theta energy: -13.666
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -216.338157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.338157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.057053 (E_RNA)
where:
Base-Base interactions energy: -137.590
where: short stacking energy: -63.673
Base-Backbone interact. energy: -0.475
local terms energy: -78.991600
where:
bonds (distance) C4'-P energy: -16.631
bonds (distance) P-C4' energy: -18.783
flat angles C4'-P-C4' energy: -14.041
flat angles P-C4'-P energy: -13.999
tors. eta vs tors. theta energy: -15.537
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -201.682466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.682466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.888156 (E_RNA)
where:
Base-Base interactions energy: -136.057
where: short stacking energy: -49.066
Base-Backbone interact. energy: -0.193
local terms energy: -67.606056
where:
bonds (distance) C4'-P energy: -15.252
bonds (distance) P-C4' energy: -11.048
flat angles C4'-P-C4' energy: -18.183
flat angles P-C4'-P energy: -11.142
tors. eta vs tors. theta energy: -11.981
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -205.214677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.214677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.843966 (E_RNA)
where:
Base-Base interactions energy: -139.052
where: short stacking energy: -56.505
Base-Backbone interact. energy: 0.178
local terms energy: -67.394837
where:
bonds (distance) C4'-P energy: -12.518
bonds (distance) P-C4' energy: -14.524
flat angles C4'-P-C4' energy: -16.445
flat angles P-C4'-P energy: -7.674
tors. eta vs tors. theta energy: -16.233
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -159.952102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.952102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.743221 (E_RNA)
where:
Base-Base interactions energy: -106.779
where: short stacking energy: -40.951
Base-Backbone interact. energy: -0.247
local terms energy: -55.717667
where:
bonds (distance) C4'-P energy: -9.871
bonds (distance) P-C4' energy: -17.410
flat angles C4'-P-C4' energy: -10.830
flat angles P-C4'-P energy: -6.592
tors. eta vs tors. theta energy: -11.016
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: 5
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -169.863919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.863919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.080208 (E_RNA)
where:
Base-Base interactions energy: -119.196
where: short stacking energy: -46.468
Base-Backbone interact. energy: -0.342
local terms energy: -50.542304
where:
bonds (distance) C4'-P energy: -9.416
bonds (distance) P-C4' energy: -13.539
flat angles C4'-P-C4' energy: -14.067
flat angles P-C4'-P energy: -3.788
tors. eta vs tors. theta energy: -9.733
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -167.090863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.090863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.895527 (E_RNA)
where:
Base-Base interactions energy: -104.631
where: short stacking energy: -34.114
Base-Backbone interact. energy: -1.453
local terms energy: -62.811541
where:
bonds (distance) C4'-P energy: -13.487
bonds (distance) P-C4' energy: -17.491
flat angles C4'-P-C4' energy: -13.203
flat angles P-C4'-P energy: -10.571
tors. eta vs tors. theta energy: -8.060
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -135.522525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.522525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.413820 (E_RNA)
where:
Base-Base interactions energy: -81.441
where: short stacking energy: -37.335
Base-Backbone interact. energy: -0.767
local terms energy: -60.098242
where:
bonds (distance) C4'-P energy: -11.114
bonds (distance) P-C4' energy: -16.672
flat angles C4'-P-C4' energy: -13.748
flat angles P-C4'-P energy: -10.625
tors. eta vs tors. theta energy: -7.939
Dist. restrs. and SS energy: 5.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -221.437060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.437060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.979205 (E_RNA)
where:
Base-Base interactions energy: -138.471
where: short stacking energy: -55.481
Base-Backbone interact. energy: -0.741
local terms energy: -82.767433
where:
bonds (distance) C4'-P energy: -17.966
bonds (distance) P-C4' energy: -21.321
flat angles C4'-P-C4' energy: -15.207
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -15.682
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: 3
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -213.627408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.627408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.237002 (E_RNA)
where:
Base-Base interactions energy: -138.419
where: short stacking energy: -55.910
Base-Backbone interact. energy: -0.913
local terms energy: -76.721528
where:
bonds (distance) C4'-P energy: -14.405
bonds (distance) P-C4' energy: -14.744
flat angles C4'-P-C4' energy: -16.081
flat angles P-C4'-P energy: -16.995
tors. eta vs tors. theta energy: -14.496
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -212.946586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.946586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.008663 (E_RNA)
where:
Base-Base interactions energy: -138.760
where: short stacking energy: -53.090
Base-Backbone interact. energy: -0.514
local terms energy: -73.734662
where:
bonds (distance) C4'-P energy: -14.532
bonds (distance) P-C4' energy: -20.775
flat angles C4'-P-C4' energy: -17.380
flat angles P-C4'-P energy: -10.932
tors. eta vs tors. theta energy: -10.116
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: 8
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -188.212963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.212963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.683589 (E_RNA)
where:
Base-Base interactions energy: -118.245
where: short stacking energy: -40.236
Base-Backbone interact. energy: -0.139
local terms energy: -72.922736
where:
bonds (distance) C4'-P energy: -9.822
bonds (distance) P-C4' energy: -16.884
flat angles C4'-P-C4' energy: -19.444
flat angles P-C4'-P energy: -13.481
tors. eta vs tors. theta energy: -13.292
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -175.141838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.141838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.623639 (E_RNA)
where:
Base-Base interactions energy: -118.070
where: short stacking energy: -42.724
Base-Backbone interact. energy: -0.396
local terms energy: -59.514047
where:
bonds (distance) C4'-P energy: -10.910
bonds (distance) P-C4' energy: -16.689
flat angles C4'-P-C4' energy: -11.514
flat angles P-C4'-P energy: -13.208
tors. eta vs tors. theta energy: -7.193
Dist. restrs. and SS energy: 2.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -155.799878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.799878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.315640 (E_RNA)
where:
Base-Base interactions energy: -115.506
where: short stacking energy: -34.782
Base-Backbone interact. energy: 1.852
local terms energy: -42.921575
where:
bonds (distance) C4'-P energy: -10.777
bonds (distance) P-C4' energy: -11.564
flat angles C4'-P-C4' energy: -14.808
flat angles P-C4'-P energy: -1.698
tors. eta vs tors. theta energy: -4.074
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -159.998413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.998413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.716650 (E_RNA)
where:
Base-Base interactions energy: -113.609
where: short stacking energy: -41.941
Base-Backbone interact. energy: -0.951
local terms energy: -48.156489
where:
bonds (distance) C4'-P energy: -11.247
bonds (distance) P-C4' energy: -14.670
flat angles C4'-P-C4' energy: -11.164
flat angles P-C4'-P energy: -3.444
tors. eta vs tors. theta energy: -7.631
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: 4
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -131.448635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.448635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.046728 (E_RNA)
where:
Base-Base interactions energy: -91.295
where: short stacking energy: -39.140
Base-Backbone interact. energy: 1.291
local terms energy: -48.043205
where:
bonds (distance) C4'-P energy: -8.112
bonds (distance) P-C4' energy: -15.322
flat angles C4'-P-C4' energy: -15.278
flat angles P-C4'-P energy: -4.696
tors. eta vs tors. theta energy: -4.636
Dist. restrs. and SS energy: 6.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -229.741979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.741979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.197674 (E_RNA)
where:
Base-Base interactions energy: -152.375
where: short stacking energy: -59.901
Base-Backbone interact. energy: -0.769
local terms energy: -77.455478
where:
bonds (distance) C4'-P energy: -14.915
bonds (distance) P-C4' energy: -17.237
flat angles C4'-P-C4' energy: -16.624
flat angles P-C4'-P energy: -12.908
tors. eta vs tors. theta energy: -15.772
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -217.971650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.971650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.097238 (E_RNA)
where:
Base-Base interactions energy: -141.370
where: short stacking energy: -60.546
Base-Backbone interact. energy: 0.141
local terms energy: -77.863362
where:
bonds (distance) C4'-P energy: -15.226
bonds (distance) P-C4' energy: -16.449
flat angles C4'-P-C4' energy: -13.786
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -16.626
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -219.768361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.768361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.000079 (E_RNA)
where:
Base-Base interactions energy: -140.124
where: short stacking energy: -57.340
Base-Backbone interact. energy: -1.086
local terms energy: -78.789609
where:
bonds (distance) C4'-P energy: -17.709
bonds (distance) P-C4' energy: -17.040
flat angles C4'-P-C4' energy: -13.509
flat angles P-C4'-P energy: -14.924
tors. eta vs tors. theta energy: -15.607
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -186.352668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.352668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.578351 (E_RNA)
where:
Base-Base interactions energy: -116.386
where: short stacking energy: -38.447
Base-Backbone interact. energy: -0.174
local terms energy: -70.024234
where:
bonds (distance) C4'-P energy: -15.234
bonds (distance) P-C4' energy: -16.220
flat angles C4'-P-C4' energy: -14.059
flat angles P-C4'-P energy: -12.165
tors. eta vs tors. theta energy: -12.346
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -170.787025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.787025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.583311 (E_RNA)
where:
Base-Base interactions energy: -116.953
where: short stacking energy: -38.876
Base-Backbone interact. energy: -0.397
local terms energy: -55.704570
where:
bonds (distance) C4'-P energy: -13.599
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -7.543
flat angles P-C4'-P energy: -9.902
tors. eta vs tors. theta energy: -6.776
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -178.050332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.050332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.143022 (E_RNA)
where:
Base-Base interactions energy: -120.079
where: short stacking energy: -50.698
Base-Backbone interact. energy: -0.210
local terms energy: -59.853867
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -15.731
flat angles C4'-P-C4' energy: -12.536
flat angles P-C4'-P energy: -4.150
tors. eta vs tors. theta energy: -10.838
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: 7, replica: 2
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -134.650637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.650637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.946436 (E_RNA)
where:
Base-Base interactions energy: -83.761
where: short stacking energy: -30.508
Base-Backbone interact. energy: 0.476
local terms energy: -59.661386
where:
bonds (distance) C4'-P energy: -14.053
bonds (distance) P-C4' energy: -16.154
flat angles C4'-P-C4' energy: -14.592
flat angles P-C4'-P energy: -5.798
tors. eta vs tors. theta energy: -9.064
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: 8, replica: 4
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -127.345308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.345308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.976600 (E_RNA)
where:
Base-Base interactions energy: -84.870
where: short stacking energy: -33.474
Base-Backbone interact. energy: -0.265
local terms energy: -47.842116
where:
bonds (distance) C4'-P energy: -12.815
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -12.593
flat angles P-C4'-P energy: -11.568
tors. eta vs tors. theta energy: -1.518
Dist. restrs. and SS energy: 5.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -233.307264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.307264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.650343 (E_RNA)
where:
Base-Base interactions energy: -154.148
where: short stacking energy: -62.874
Base-Backbone interact. energy: -0.196
local terms energy: -79.306089
where:
bonds (distance) C4'-P energy: -15.951
bonds (distance) P-C4' energy: -19.951
flat angles C4'-P-C4' energy: -15.013
flat angles P-C4'-P energy: -12.000
tors. eta vs tors. theta energy: -16.391
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: 1
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -223.903121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.903121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.091832 (E_RNA)
where:
Base-Base interactions energy: -142.554
where: short stacking energy: -61.992
Base-Backbone interact. energy: -0.560
local terms energy: -81.358652
where:
bonds (distance) C4'-P energy: -19.146
bonds (distance) P-C4' energy: -19.307
flat angles C4'-P-C4' energy: -16.786
flat angles P-C4'-P energy: -8.090
tors. eta vs tors. theta energy: -18.030
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -220.749298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.749298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.165934 (E_RNA)
where:
Base-Base interactions energy: -149.197
where: short stacking energy: -59.668
Base-Backbone interact. energy: -0.596
local terms energy: -71.372532
where:
bonds (distance) C4'-P energy: -14.637
bonds (distance) P-C4' energy: -15.121
flat angles C4'-P-C4' energy: -16.436
flat angles P-C4'-P energy: -11.167
tors. eta vs tors. theta energy: -14.012
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: 356
Temperature: 1.092857
Total energy: -200.273007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.273007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.940595 (E_RNA)
where:
Base-Base interactions energy: -129.439
where: short stacking energy: -53.486
Base-Backbone interact. energy: -0.331
local terms energy: -71.171182
where:
bonds (distance) C4'-P energy: -12.326
bonds (distance) P-C4' energy: -14.520
flat angles C4'-P-C4' energy: -16.939
flat angles P-C4'-P energy: -13.226
tors. eta vs tors. theta energy: -14.160
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -185.226833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.226833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.170906 (E_RNA)
where:
Base-Base interactions energy: -125.351
where: short stacking energy: -49.855
Base-Backbone interact. energy: -0.391
local terms energy: -61.429380
where:
bonds (distance) C4'-P energy: -15.693
bonds (distance) P-C4' energy: -12.483
flat angles C4'-P-C4' energy: -12.669
flat angles P-C4'-P energy: -11.161
tors. eta vs tors. theta energy: -9.424
Dist. restrs. and SS energy: 1.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -180.183308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.183308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.404062 (E_RNA)
where:
Base-Base interactions energy: -117.013
where: short stacking energy: -42.671
Base-Backbone interact. energy: -0.044
local terms energy: -63.346498
where:
bonds (distance) C4'-P energy: -12.956
bonds (distance) P-C4' energy: -14.251
flat angles C4'-P-C4' energy: -14.942
flat angles P-C4'-P energy: -10.483
tors. eta vs tors. theta energy: -10.715
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: 7, replica: 4
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -130.644674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.644674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.704372 (E_RNA)
where:
Base-Base interactions energy: -80.624
where: short stacking energy: -31.398
Base-Backbone interact. energy: -1.117
local terms energy: -54.963468
where:
bonds (distance) C4'-P energy: -13.264
bonds (distance) P-C4' energy: -18.071
flat angles C4'-P-C4' energy: -12.112
flat angles P-C4'-P energy: -5.683
tors. eta vs tors. theta energy: -5.834
Dist. restrs. and SS energy: 6.060 (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: 2
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -102.804332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.804332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.273028 (E_RNA)
where:
Base-Base interactions energy: -64.202
where: short stacking energy: -20.375
Base-Backbone interact. energy: -1.029
local terms energy: -44.352881
where:
bonds (distance) C4'-P energy: -6.540
bonds (distance) P-C4' energy: -14.376
flat angles C4'-P-C4' energy: -9.759
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -1.962
Dist. restrs. and SS energy: 5.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -222.774541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.774541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.192509 (E_RNA)
where:
Base-Base interactions energy: -147.836
where: short stacking energy: -60.127
Base-Backbone interact. energy: -0.081
local terms energy: -75.518417
where:
bonds (distance) C4'-P energy: -18.326
bonds (distance) P-C4' energy: -15.984
flat angles C4'-P-C4' energy: -13.901
flat angles P-C4'-P energy: -11.936
tors. eta vs tors. theta energy: -15.371
Dist. restrs. and SS energy: 0.418 (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: 1
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -210.619212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.619212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.688055 (E_RNA)
where:
Base-Base interactions energy: -141.053
where: short stacking energy: -54.246
Base-Backbone interact. energy: -0.627
local terms energy: -69.008610
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -16.321
flat angles P-C4'-P energy: -10.368
tors. eta vs tors. theta energy: -10.164
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: 6
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -208.140195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.140195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.512731 (E_RNA)
where:
Base-Base interactions energy: -136.131
where: short stacking energy: -55.686
Base-Backbone interact. energy: -1.530
local terms energy: -70.851789
where:
bonds (distance) C4'-P energy: -12.587
bonds (distance) P-C4' energy: -15.805
flat angles C4'-P-C4' energy: -16.483
flat angles P-C4'-P energy: -13.556
tors. eta vs tors. theta energy: -12.422
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -203.497805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.497805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.655165 (E_RNA)
where:
Base-Base interactions energy: -134.014
where: short stacking energy: -59.416
Base-Backbone interact. energy: 0.069
local terms energy: -71.709895
where:
bonds (distance) C4'-P energy: -16.165
bonds (distance) P-C4' energy: -17.527
flat angles C4'-P-C4' energy: -14.694
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -10.890
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -183.407160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.407160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.797328 (E_RNA)
where:
Base-Base interactions energy: -114.088
where: short stacking energy: -45.886
Base-Backbone interact. energy: 0.928
local terms energy: -70.637336
where:
bonds (distance) C4'-P energy: -16.653
bonds (distance) P-C4' energy: -14.327
flat angles C4'-P-C4' energy: -17.245
flat angles P-C4'-P energy: -12.861
tors. eta vs tors. theta energy: -9.550
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: 6, replica: 7
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -188.998399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.998399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.219592 (E_RNA)
where:
Base-Base interactions energy: -122.300
where: short stacking energy: -39.265
Base-Backbone interact. energy: -1.846
local terms energy: -65.073276
where:
bonds (distance) C4'-P energy: -14.388
bonds (distance) P-C4' energy: -15.222
flat angles C4'-P-C4' energy: -12.736
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -11.779
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: 7, replica: 4
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -131.179938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.179938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.230524 (E_RNA)
where:
Base-Base interactions energy: -84.802
where: short stacking energy: -35.095
Base-Backbone interact. energy: 1.322
local terms energy: -54.750758
where:
bonds (distance) C4'-P energy: -11.792
bonds (distance) P-C4' energy: -11.776
flat angles C4'-P-C4' energy: -16.442
flat angles P-C4'-P energy: -11.375
tors. eta vs tors. theta energy: -3.366
Dist. restrs. and SS energy: 7.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -140.964932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.964932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.423203 (E_RNA)
where:
Base-Base interactions energy: -76.587
where: short stacking energy: -29.327
Base-Backbone interact. energy: -0.473
local terms energy: -69.880718
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -16.716
flat angles C4'-P-C4' energy: -13.032
flat angles P-C4'-P energy: -10.358
tors. eta vs tors. theta energy: -9.933
Dist. restrs. and SS energy: 5.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -209.523193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.523193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.584589 (E_RNA)
where:
Base-Base interactions energy: -136.523
where: short stacking energy: -47.304
Base-Backbone interact. energy: -0.697
local terms energy: -72.364849
where:
bonds (distance) C4'-P energy: -18.405
bonds (distance) P-C4' energy: -10.897
flat angles C4'-P-C4' energy: -18.668
flat angles P-C4'-P energy: -12.355
tors. eta vs tors. theta energy: -12.040
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: 3
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -222.331104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.331104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.489821 (E_RNA)
where:
Base-Base interactions energy: -142.607
where: short stacking energy: -57.448
Base-Backbone interact. energy: -1.960
local terms energy: -77.922869
where:
bonds (distance) C4'-P energy: -16.509
bonds (distance) P-C4' energy: -18.253
flat angles C4'-P-C4' energy: -17.580
flat angles P-C4'-P energy: -10.950
tors. eta vs tors. theta energy: -14.631
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: 6
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -213.076543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.076543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.276069 (E_RNA)
where:
Base-Base interactions energy: -140.025
where: short stacking energy: -58.814
Base-Backbone interact. energy: 0.761
local terms energy: -74.011605
where:
bonds (distance) C4'-P energy: -11.743
bonds (distance) P-C4' energy: -18.270
flat angles C4'-P-C4' energy: -16.235
flat angles P-C4'-P energy: -10.673
tors. eta vs tors. theta energy: -17.089
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: 5
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -197.168882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.168882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.740287 (E_RNA)
where:
Base-Base interactions energy: -133.621
where: short stacking energy: -50.959
Base-Backbone interact. energy: -0.462
local terms energy: -63.656797
where:
bonds (distance) C4'-P energy: -15.689
bonds (distance) P-C4' energy: -11.130
flat angles C4'-P-C4' energy: -13.826
flat angles P-C4'-P energy: -8.315
tors. eta vs tors. theta energy: -14.697
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: 5, replica: 7
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -165.456057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.456057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.158529 (E_RNA)
where:
Base-Base interactions energy: -113.461
where: short stacking energy: -36.292
Base-Backbone interact. energy: -0.831
local terms energy: -52.866061
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -13.654
flat angles C4'-P-C4' energy: -9.117
flat angles P-C4'-P energy: -11.015
tors. eta vs tors. theta energy: -4.853
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -176.870555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.870555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.051804 (E_RNA)
where:
Base-Base interactions energy: -113.080
where: short stacking energy: -34.428
Base-Backbone interact. energy: -0.808
local terms energy: -63.163756
where:
bonds (distance) C4'-P energy: -12.977
bonds (distance) P-C4' energy: -21.304
flat angles C4'-P-C4' energy: -13.051
flat angles P-C4'-P energy: -8.188
tors. eta vs tors. theta energy: -7.644
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: 7, replica: 2
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -157.410189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.410189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.662068 (E_RNA)
where:
Base-Base interactions energy: -97.097
where: short stacking energy: -41.835
Base-Backbone interact. energy: -0.681
local terms energy: -65.884602
where:
bonds (distance) C4'-P energy: -12.021
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -12.381
flat angles P-C4'-P energy: -12.446
tors. eta vs tors. theta energy: -8.936
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -129.015521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.015521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.793021 (E_RNA)
where:
Base-Base interactions energy: -89.019
where: short stacking energy: -31.050
Base-Backbone interact. energy: 3.663
local terms energy: -50.436898
where:
bonds (distance) C4'-P energy: -14.157
bonds (distance) P-C4' energy: -12.721
flat angles C4'-P-C4' energy: -6.979
flat angles P-C4'-P energy: -9.441
tors. eta vs tors. theta energy: -7.138
Dist. restrs. and SS energy: 6.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -210.807395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.807395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.455366 (E_RNA)
where:
Base-Base interactions energy: -141.716
where: short stacking energy: -58.009
Base-Backbone interact. energy: -0.993
local terms energy: -68.746758
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -16.143
flat angles C4'-P-C4' energy: -16.794
flat angles P-C4'-P energy: -8.161
tors. eta vs tors. theta energy: -10.295
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: 2, replica: 6
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -218.951798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.951798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.962945 (E_RNA)
where:
Base-Base interactions energy: -135.746
where: short stacking energy: -56.619
Base-Backbone interact. energy: -0.414
local terms energy: -82.803106
where:
bonds (distance) C4'-P energy: -17.159
bonds (distance) P-C4' energy: -16.494
flat angles C4'-P-C4' energy: -20.063
flat angles P-C4'-P energy: -11.661
tors. eta vs tors. theta energy: -17.426
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -206.384308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.384308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.019036 (E_RNA)
where:
Base-Base interactions energy: -141.657
where: short stacking energy: -56.602
Base-Backbone interact. energy: 1.230
local terms energy: -66.592251
where:
bonds (distance) C4'-P energy: -13.726
bonds (distance) P-C4' energy: -14.145
flat angles C4'-P-C4' energy: -13.886
flat angles P-C4'-P energy: -10.909
tors. eta vs tors. theta energy: -13.927
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -203.003709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.003709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.047615 (E_RNA)
where:
Base-Base interactions energy: -141.023
where: short stacking energy: -55.107
Base-Backbone interact. energy: -0.323
local terms energy: -61.701807
where:
bonds (distance) C4'-P energy: -14.520
bonds (distance) P-C4' energy: -10.097
flat angles C4'-P-C4' energy: -13.316
flat angles P-C4'-P energy: -12.015
tors. eta vs tors. theta energy: -11.753
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: 7
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -188.553843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.553843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.569121 (E_RNA)
where:
Base-Base interactions energy: -123.738
where: short stacking energy: -44.854
Base-Backbone interact. energy: 1.821
local terms energy: -67.652351
where:
bonds (distance) C4'-P energy: -17.982
bonds (distance) P-C4' energy: -12.596
flat angles C4'-P-C4' energy: -15.369
flat angles P-C4'-P energy: -11.305
tors. eta vs tors. theta energy: -10.400
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -186.085873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.085873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.346054 (E_RNA)
where:
Base-Base interactions energy: -118.171
where: short stacking energy: -40.971
Base-Backbone interact. energy: -0.674
local terms energy: -68.501886
where:
bonds (distance) C4'-P energy: -16.140
bonds (distance) P-C4' energy: -16.535
flat angles C4'-P-C4' energy: -14.415
flat angles P-C4'-P energy: -10.288
tors. eta vs tors. theta energy: -11.123
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -129.699914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.699914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.209959 (E_RNA)
where:
Base-Base interactions energy: -76.862
where: short stacking energy: -22.031
Base-Backbone interact. energy: -0.307
local terms energy: -59.040518
where:
bonds (distance) C4'-P energy: -13.448
bonds (distance) P-C4' energy: -16.019
flat angles C4'-P-C4' energy: -13.208
flat angles P-C4'-P energy: -9.570
tors. eta vs tors. theta energy: -6.795
Dist. restrs. and SS energy: 6.510 (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: 4
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -154.046989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.046989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.809994 (E_RNA)
where:
Base-Base interactions energy: -99.189
where: short stacking energy: -38.030
Base-Backbone interact. energy: -0.325
local terms energy: -61.845709
where:
bonds (distance) C4'-P energy: -12.367
bonds (distance) P-C4' energy: -14.430
flat angles C4'-P-C4' energy: -17.142
flat angles P-C4'-P energy: -8.818
tors. eta vs tors. theta energy: -9.087
Dist. restrs. and SS energy: 5.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -216.946566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.946566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.503891 (E_RNA)
where:
Base-Base interactions energy: -134.279
where: short stacking energy: -52.393
Base-Backbone interact. energy: -1.683
local terms energy: -81.541771
where:
bonds (distance) C4'-P energy: -17.344
bonds (distance) P-C4' energy: -16.254
flat angles C4'-P-C4' energy: -17.710
flat angles P-C4'-P energy: -16.357
tors. eta vs tors. theta energy: -13.877
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -209.253190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.253190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.888666 (E_RNA)
where:
Base-Base interactions energy: -137.711
where: short stacking energy: -57.048
Base-Backbone interact. energy: -0.549
local terms energy: -71.628025
where:
bonds (distance) C4'-P energy: -13.843
bonds (distance) P-C4' energy: -15.444
flat angles C4'-P-C4' energy: -20.952
flat angles P-C4'-P energy: -6.479
tors. eta vs tors. theta energy: -14.909
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: 3, replica: 5
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -212.027322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.027322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.280502 (E_RNA)
where:
Base-Base interactions energy: -139.809
where: short stacking energy: -55.765
Base-Backbone interact. energy: -0.283
local terms energy: -72.188953
where:
bonds (distance) C4'-P energy: -9.929
bonds (distance) P-C4' energy: -13.731
flat angles C4'-P-C4' energy: -17.109
flat angles P-C4'-P energy: -14.899
tors. eta vs tors. theta energy: -16.521
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -209.149054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.149054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.596259 (E_RNA)
where:
Base-Base interactions energy: -130.374
where: short stacking energy: -51.309
Base-Backbone interact. energy: -0.662
local terms energy: -79.325720
where:
bonds (distance) C4'-P energy: -20.197
bonds (distance) P-C4' energy: -16.778
flat angles C4'-P-C4' energy: -17.481
flat angles P-C4'-P energy: -10.831
tors. eta vs tors. theta energy: -14.038
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -176.372066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.372066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.390508 (E_RNA)
where:
Base-Base interactions energy: -115.662
where: short stacking energy: -44.975
Base-Backbone interact. energy: -0.480
local terms energy: -62.612007
where:
bonds (distance) C4'-P energy: -17.054
bonds (distance) P-C4' energy: -13.342
flat angles C4'-P-C4' energy: -14.468
flat angles P-C4'-P energy: -10.482
tors. eta vs tors. theta energy: -7.266
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -166.941854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.941854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.929255 (E_RNA)
where:
Base-Base interactions energy: -108.956
where: short stacking energy: -35.054
Base-Backbone interact. energy: -0.701
local terms energy: -59.271480
where:
bonds (distance) C4'-P energy: -13.979
bonds (distance) P-C4' energy: -15.693
flat angles C4'-P-C4' energy: -14.664
flat angles P-C4'-P energy: -7.203
tors. eta vs tors. theta energy: -7.733
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -139.809081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.809081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.784400 (E_RNA)
where:
Base-Base interactions energy: -84.972
where: short stacking energy: -30.213
Base-Backbone interact. energy: -0.178
local terms energy: -61.246286
where:
bonds (distance) C4'-P energy: -14.105
bonds (distance) P-C4' energy: -16.354
flat angles C4'-P-C4' energy: -18.332
flat angles P-C4'-P energy: -5.363
tors. eta vs tors. theta energy: -7.093
Dist. restrs. and SS energy: 4.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -154.247964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.247964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.301149 (E_RNA)
where:
Base-Base interactions energy: -96.220
where: short stacking energy: -33.372
Base-Backbone interact. energy: -0.518
local terms energy: -61.562552
where:
bonds (distance) C4'-P energy: -14.952
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -11.845
flat angles P-C4'-P energy: -11.559
tors. eta vs tors. theta energy: -7.793
Dist. restrs. and SS energy: 4.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -229.852157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.852157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.960975 (E_RNA)
where:
Base-Base interactions energy: -148.004
where: short stacking energy: -61.410
Base-Backbone interact. energy: -0.911
local terms energy: -81.046561
where:
bonds (distance) C4'-P energy: -16.191
bonds (distance) P-C4' energy: -17.681
flat angles C4'-P-C4' energy: -20.116
flat angles P-C4'-P energy: -12.738
tors. eta vs tors. theta energy: -14.321
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -230.326389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.326389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.326389 (E_RNA)
where:
Base-Base interactions energy: -152.683
where: short stacking energy: -64.168
Base-Backbone interact. energy: -0.062
local terms energy: -77.581390
where:
bonds (distance) C4'-P energy: -13.614
bonds (distance) P-C4' energy: -19.758
flat angles C4'-P-C4' energy: -16.769
flat angles P-C4'-P energy: -13.537
tors. eta vs tors. theta energy: -13.904
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: 361
Temperature: 1.028571
Total energy: -209.645083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.645083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.620823 (E_RNA)
where:
Base-Base interactions energy: -133.995
where: short stacking energy: -55.187
Base-Backbone interact. energy: -0.560
local terms energy: -76.065966
where:
bonds (distance) C4'-P energy: -16.032
bonds (distance) P-C4' energy: -18.091
flat angles C4'-P-C4' energy: -14.288
flat angles P-C4'-P energy: -12.542
tors. eta vs tors. theta energy: -15.114
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: 4, replica: 8
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -202.596291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.596291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.477195 (E_RNA)
where:
Base-Base interactions energy: -129.341
where: short stacking energy: -48.093
Base-Backbone interact. energy: -0.706
local terms energy: -73.636984
where:
bonds (distance) C4'-P energy: -17.042
bonds (distance) P-C4' energy: -15.439
flat angles C4'-P-C4' energy: -17.021
flat angles P-C4'-P energy: -12.156
tors. eta vs tors. theta energy: -11.979
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -207.338877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.338877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.850660 (E_RNA)
where:
Base-Base interactions energy: -133.972
where: short stacking energy: -55.531
Base-Backbone interact. energy: -0.890
local terms energy: -72.989245
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -17.167
flat angles C4'-P-C4' energy: -15.121
flat angles P-C4'-P energy: -9.530
tors. eta vs tors. theta energy: -14.323
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: 6, replica: 4
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -137.445590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.445590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.756609 (E_RNA)
where:
Base-Base interactions energy: -90.216
where: short stacking energy: -35.324
Base-Backbone interact. energy: -0.143
local terms energy: -53.466849
where:
bonds (distance) C4'-P energy: -11.225
bonds (distance) P-C4' energy: -16.945
flat angles C4'-P-C4' energy: -13.554
flat angles P-C4'-P energy: -9.568
tors. eta vs tors. theta energy: -2.175
Dist. restrs. and SS energy: 6.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -148.418384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.418384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.872642 (E_RNA)
where:
Base-Base interactions energy: -92.997
where: short stacking energy: -34.342
Base-Backbone interact. energy: -0.675
local terms energy: -58.809388
where:
bonds (distance) C4'-P energy: -10.117
bonds (distance) P-C4' energy: -14.982
flat angles C4'-P-C4' energy: -14.608
flat angles P-C4'-P energy: -11.104
tors. eta vs tors. theta energy: -7.999
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -140.940642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.940642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.855339 (E_RNA)
where:
Base-Base interactions energy: -100.707
where: short stacking energy: -36.562
Base-Backbone interact. energy: 0.477
local terms energy: -45.625534
where:
bonds (distance) C4'-P energy: -11.920
bonds (distance) P-C4' energy: -15.309
flat angles C4'-P-C4' energy: -7.829
flat angles P-C4'-P energy: -7.532
tors. eta vs tors. theta energy: -3.036
Dist. restrs. and SS energy: 4.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -226.780142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.780142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.058097 (E_RNA)
where:
Base-Base interactions energy: -152.779
where: short stacking energy: -60.208
Base-Backbone interact. energy: -0.341
local terms energy: -73.937762
where:
bonds (distance) C4'-P energy: -11.500
bonds (distance) P-C4' energy: -17.833
flat angles C4'-P-C4' energy: -16.384
flat angles P-C4'-P energy: -14.449
tors. eta vs tors. theta energy: -13.772
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: 2, replica: 1
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -220.898035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.898035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.142999 (E_RNA)
where:
Base-Base interactions energy: -150.862
where: short stacking energy: -59.094
Base-Backbone interact. energy: -0.886
local terms energy: -69.395070
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -16.600
flat angles C4'-P-C4' energy: -14.484
flat angles P-C4'-P energy: -10.369
tors. eta vs tors. theta energy: -12.121
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: 362
Temperature: 1.028571
Total energy: -203.839031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.839031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.988194 (E_RNA)
where:
Base-Base interactions energy: -138.240
where: short stacking energy: -53.848
Base-Backbone interact. energy: 0.001
local terms energy: -65.749687
where:
bonds (distance) C4'-P energy: -16.741
bonds (distance) P-C4' energy: -15.145
flat angles C4'-P-C4' energy: -11.416
flat angles P-C4'-P energy: -8.080
tors. eta vs tors. theta energy: -14.367
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: 362
Temperature: 1.092857
Total energy: -201.521407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.521407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.247771 (E_RNA)
where:
Base-Base interactions energy: -137.118
where: short stacking energy: -51.044
Base-Backbone interact. energy: -1.193
local terms energy: -65.660574
where:
bonds (distance) C4'-P energy: -13.647
bonds (distance) P-C4' energy: -13.919
flat angles C4'-P-C4' energy: -12.614
flat angles P-C4'-P energy: -12.720
tors. eta vs tors. theta energy: -12.761
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -155.323006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.323006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.375785 (E_RNA)
where:
Base-Base interactions energy: -104.178
where: short stacking energy: -32.798
Base-Backbone interact. energy: -0.199
local terms energy: -53.082556
where:
bonds (distance) C4'-P energy: -12.493
bonds (distance) P-C4' energy: -13.285
flat angles C4'-P-C4' energy: -17.216
flat angles P-C4'-P energy: -6.666
tors. eta vs tors. theta energy: -3.423
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -196.762204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.762204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.879231 (E_RNA)
where:
Base-Base interactions energy: -132.846
where: short stacking energy: -48.904
Base-Backbone interact. energy: 0.031
local terms energy: -65.229889
where:
bonds (distance) C4'-P energy: -10.484
bonds (distance) P-C4' energy: -13.209
flat angles C4'-P-C4' energy: -16.779
flat angles P-C4'-P energy: -12.925
tors. eta vs tors. theta energy: -11.833
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -145.443369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.443369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.628088 (E_RNA)
where:
Base-Base interactions energy: -101.744
where: short stacking energy: -44.769
Base-Backbone interact. energy: 1.164
local terms energy: -51.047347
where:
bonds (distance) C4'-P energy: -12.960
bonds (distance) P-C4' energy: -14.268
flat angles C4'-P-C4' energy: -7.020
flat angles P-C4'-P energy: -11.922
tors. eta vs tors. theta energy: -4.877
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: 8, replica: 7
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -157.754281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.754281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.258320 (E_RNA)
where:
Base-Base interactions energy: -100.943
where: short stacking energy: -33.185
Base-Backbone interact. energy: 0.416
local terms energy: -57.731277
where:
bonds (distance) C4'-P energy: -13.228
bonds (distance) P-C4' energy: -14.101
flat angles C4'-P-C4' energy: -14.419
flat angles P-C4'-P energy: -8.749
tors. eta vs tors. theta energy: -7.235
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: 1, replica: 5
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -222.855258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.855258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.310344 (E_RNA)
where:
Base-Base interactions energy: -142.405
where: short stacking energy: -53.410
Base-Backbone interact. energy: -0.202
local terms energy: -80.704242
where:
bonds (distance) C4'-P energy: -12.691
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -19.823
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -16.334
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -203.478210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.478210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.670849 (E_RNA)
where:
Base-Base interactions energy: -127.076
where: short stacking energy: -46.975
Base-Backbone interact. energy: -0.246
local terms energy: -76.516705
where:
bonds (distance) C4'-P energy: -16.086
bonds (distance) P-C4' energy: -15.450
flat angles C4'-P-C4' energy: -18.302
flat angles P-C4'-P energy: -12.039
tors. eta vs tors. theta energy: -14.640
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -203.824328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.824328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.007122 (E_RNA)
where:
Base-Base interactions energy: -137.791
where: short stacking energy: -51.687
Base-Backbone interact. energy: -0.478
local terms energy: -66.087807
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -8.159
flat angles C4'-P-C4' energy: -17.733
flat angles P-C4'-P energy: -14.110
tors. eta vs tors. theta energy: -8.352
Dist. restrs. and SS energy: 0.183 (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: 8
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -193.716384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.716384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.797566 (E_RNA)
where:
Base-Base interactions energy: -127.130
where: short stacking energy: -38.621
Base-Backbone interact. energy: -1.274
local terms energy: -65.393281
where:
bonds (distance) C4'-P energy: -13.250
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -14.620
flat angles P-C4'-P energy: -10.510
tors. eta vs tors. theta energy: -10.952
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -168.675113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.675113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.340646 (E_RNA)
where:
Base-Base interactions energy: -115.451
where: short stacking energy: -26.679
Base-Backbone interact. energy: -0.068
local terms energy: -56.123813
where:
bonds (distance) C4'-P energy: -10.545
bonds (distance) P-C4' energy: -13.621
flat angles C4'-P-C4' energy: -15.146
flat angles P-C4'-P energy: -8.224
tors. eta vs tors. theta energy: -8.588
Dist. restrs. and SS energy: 2.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -183.688865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.688865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.644129 (E_RNA)
where:
Base-Base interactions energy: -121.865
where: short stacking energy: -49.911
Base-Backbone interact. energy: -0.858
local terms energy: -64.991385
where:
bonds (distance) C4'-P energy: -17.614
bonds (distance) P-C4' energy: -14.346
flat angles C4'-P-C4' energy: -15.045
flat angles P-C4'-P energy: -6.569
tors. eta vs tors. theta energy: -11.418
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -149.683588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.683588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.957712 (E_RNA)
where:
Base-Base interactions energy: -90.920
where: short stacking energy: -29.883
Base-Backbone interact. energy: 0.140
local terms energy: -61.178614
where:
bonds (distance) C4'-P energy: -17.117
bonds (distance) P-C4' energy: -17.205
flat angles C4'-P-C4' energy: -7.362
flat angles P-C4'-P energy: -11.453
tors. eta vs tors. theta energy: -8.042
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -152.617222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.617222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.493595 (E_RNA)
where:
Base-Base interactions energy: -107.179
where: short stacking energy: -43.283
Base-Backbone interact. energy: -0.116
local terms energy: -49.199420
where:
bonds (distance) C4'-P energy: -11.798
bonds (distance) P-C4' energy: -14.302
flat angles C4'-P-C4' energy: -12.913
flat angles P-C4'-P energy: -2.735
tors. eta vs tors. theta energy: -7.452
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: 364
Temperature: 0.900000
Total energy: -226.550013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.550013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.649082 (E_RNA)
where:
Base-Base interactions energy: -143.770
where: short stacking energy: -58.964
Base-Backbone interact. energy: -0.504
local terms energy: -82.374624
where:
bonds (distance) C4'-P energy: -20.578
bonds (distance) P-C4' energy: -20.408
flat angles C4'-P-C4' energy: -16.968
flat angles P-C4'-P energy: -11.511
tors. eta vs tors. theta energy: -12.910
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -216.475468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.475468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.482003 (E_RNA)
where:
Base-Base interactions energy: -143.205
where: short stacking energy: -58.283
Base-Backbone interact. energy: -0.778
local terms energy: -72.499183
where:
bonds (distance) C4'-P energy: -18.408
bonds (distance) P-C4' energy: -13.614
flat angles C4'-P-C4' energy: -17.378
flat angles P-C4'-P energy: -9.192
tors. eta vs tors. theta energy: -13.908
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -200.312910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.312910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.008275 (E_RNA)
where:
Base-Base interactions energy: -123.893
where: short stacking energy: -44.038
Base-Backbone interact. energy: -0.175
local terms energy: -76.981071
where:
bonds (distance) C4'-P energy: -16.157
bonds (distance) P-C4' energy: -18.118
flat angles C4'-P-C4' energy: -19.089
flat angles P-C4'-P energy: -11.574
tors. eta vs tors. theta energy: -12.043
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -191.224552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.224552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.248873 (E_RNA)
where:
Base-Base interactions energy: -129.218
where: short stacking energy: -42.629
Base-Backbone interact. energy: -1.013
local terms energy: -62.273009
where:
bonds (distance) C4'-P energy: -12.500
bonds (distance) P-C4' energy: -12.267
flat angles C4'-P-C4' energy: -14.126
flat angles P-C4'-P energy: -14.010
tors. eta vs tors. theta energy: -9.370
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -204.696048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.696048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.605917 (E_RNA)
where:
Base-Base interactions energy: -138.608
where: short stacking energy: -59.400
Base-Backbone interact. energy: -0.752
local terms energy: -69.391592
where:
bonds (distance) C4'-P energy: -10.613
bonds (distance) P-C4' energy: -17.442
flat angles C4'-P-C4' energy: -13.855
flat angles P-C4'-P energy: -14.751
tors. eta vs tors. theta energy: -12.730
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.146 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -156.961087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.961087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.380593 (E_RNA)
where:
Base-Base interactions energy: -105.762
where: short stacking energy: -39.296
Base-Backbone interact. energy: -0.117
local terms energy: -58.502722
where:
bonds (distance) C4'-P energy: -13.374
bonds (distance) P-C4' energy: -17.262
flat angles C4'-P-C4' energy: -11.542
flat angles P-C4'-P energy: -7.922
tors. eta vs tors. theta energy: -8.403
Dist. restrs. and SS energy: 6.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -137.843167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.843167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.592009 (E_RNA)
where:
Base-Base interactions energy: -83.675
where: short stacking energy: -39.851
Base-Backbone interact. energy: -0.246
local terms energy: -59.670743
where:
bonds (distance) C4'-P energy: -8.167
bonds (distance) P-C4' energy: -14.796
flat angles C4'-P-C4' energy: -14.445
flat angles P-C4'-P energy: -7.297
tors. eta vs tors. theta energy: -14.966
Dist. restrs. and SS energy: 5.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -137.713450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.713450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.506228 (E_RNA)
where:
Base-Base interactions energy: -87.676
where: short stacking energy: -25.801
Base-Backbone interact. energy: -1.202
local terms energy: -54.628268
where:
bonds (distance) C4'-P energy: -12.651
bonds (distance) P-C4' energy: -16.628
flat angles C4'-P-C4' energy: -9.275
flat angles P-C4'-P energy: -9.375
tors. eta vs tors. theta energy: -6.700
Dist. restrs. and SS energy: 5.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -230.094588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.094588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.602993 (E_RNA)
where:
Base-Base interactions energy: -152.071
where: short stacking energy: -66.414
Base-Backbone interact. energy: -0.507
local terms energy: -79.978174
where:
bonds (distance) C4'-P energy: -14.728
bonds (distance) P-C4' energy: -16.759
flat angles C4'-P-C4' energy: -16.860
flat angles P-C4'-P energy: -12.894
tors. eta vs tors. theta energy: -18.737
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -225.285564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.285564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.315072 (E_RNA)
where:
Base-Base interactions energy: -142.902
where: short stacking energy: -55.842
Base-Backbone interact. energy: -0.690
local terms energy: -81.858131
where:
bonds (distance) C4'-P energy: -19.191
bonds (distance) P-C4' energy: -17.583
flat angles C4'-P-C4' energy: -19.184
flat angles P-C4'-P energy: -12.433
tors. eta vs tors. theta energy: -13.467
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -197.191164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.191164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.345011 (E_RNA)
where:
Base-Base interactions energy: -135.331
where: short stacking energy: -57.774
Base-Backbone interact. energy: -0.836
local terms energy: -61.305968
where:
bonds (distance) C4'-P energy: -15.208
bonds (distance) P-C4' energy: -13.759
flat angles C4'-P-C4' energy: -13.287
flat angles P-C4'-P energy: -9.534
tors. eta vs tors. theta energy: -9.518
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -208.798412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.798412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.012794 (E_RNA)
where:
Base-Base interactions energy: -142.219
where: short stacking energy: -53.524
Base-Backbone interact. energy: -0.556
local terms energy: -69.585273
where:
bonds (distance) C4'-P energy: -13.218
bonds (distance) P-C4' energy: -15.564
flat angles C4'-P-C4' energy: -15.474
flat angles P-C4'-P energy: -9.834
tors. eta vs tors. theta energy: -15.495
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.347 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -193.475365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.475365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.012250 (E_RNA)
where:
Base-Base interactions energy: -124.110
where: short stacking energy: -43.277
Base-Backbone interact. energy: -0.876
local terms energy: -70.510858
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -15.284
flat angles C4'-P-C4' energy: -17.887
flat angles P-C4'-P energy: -9.097
tors. eta vs tors. theta energy: -10.550
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -148.187254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.187254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.078032 (E_RNA)
where:
Base-Base interactions energy: -97.561
where: short stacking energy: -34.266
Base-Backbone interact. energy: -0.929
local terms energy: -54.588293
where:
bonds (distance) C4'-P energy: -9.432
bonds (distance) P-C4' energy: -14.765
flat angles C4'-P-C4' energy: -14.296
flat angles P-C4'-P energy: -6.475
tors. eta vs tors. theta energy: -9.620
Dist. restrs. and SS energy: 4.891 (S_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: 365
Temperature: 1.285714
Total energy: -160.134652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.134652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.212279 (E_RNA)
where:
Base-Base interactions energy: -119.803
where: short stacking energy: -45.968
Base-Backbone interact. energy: -0.187
local terms energy: -47.776835
where:
bonds (distance) C4'-P energy: -3.728
bonds (distance) P-C4' energy: -12.657
flat angles C4'-P-C4' energy: -13.696
flat angles P-C4'-P energy: -9.628
tors. eta vs tors. theta energy: -8.068
Dist. restrs. and SS energy: 4.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.554 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -150.038417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.038417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.547832 (E_RNA)
where:
Base-Base interactions energy: -100.424
where: short stacking energy: -38.454
Base-Backbone interact. energy: -0.286
local terms energy: -52.837244
where:
bonds (distance) C4'-P energy: -11.026
bonds (distance) P-C4' energy: -14.161
flat angles C4'-P-C4' energy: -12.260
flat angles P-C4'-P energy: -8.123
tors. eta vs tors. theta energy: -7.268
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: 1, replica: 5
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -231.497978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.497978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.753503 (E_RNA)
where:
Base-Base interactions energy: -150.688
where: short stacking energy: -62.659
Base-Backbone interact. energy: -0.287
local terms energy: -81.662683
where:
bonds (distance) C4'-P energy: -19.638
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -14.029
flat angles P-C4'-P energy: -11.988
tors. eta vs tors. theta energy: -18.199
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -227.275335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.275335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.678816 (E_RNA)
where:
Base-Base interactions energy: -150.223
where: short stacking energy: -63.351
Base-Backbone interact. energy: -0.564
local terms energy: -77.002548
where:
bonds (distance) C4'-P energy: -11.255
bonds (distance) P-C4' energy: -17.188
flat angles C4'-P-C4' energy: -14.442
flat angles P-C4'-P energy: -15.194
tors. eta vs tors. theta energy: -18.924
Dist. restrs. and SS energy: 0.403 (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: 3
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -212.564682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.564682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.121822 (E_RNA)
where:
Base-Base interactions energy: -138.756
where: short stacking energy: -56.915
Base-Backbone interact. energy: -0.524
local terms energy: -75.198522
where:
bonds (distance) C4'-P energy: -11.671
bonds (distance) P-C4' energy: -14.882
flat angles C4'-P-C4' energy: -18.776
flat angles P-C4'-P energy: -15.119
tors. eta vs tors. theta energy: -14.750
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -192.090712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.090712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.505851 (E_RNA)
where:
Base-Base interactions energy: -122.316
where: short stacking energy: -45.215
Base-Backbone interact. energy: -0.449
local terms energy: -69.904149
where:
bonds (distance) C4'-P energy: -18.587
bonds (distance) P-C4' energy: -17.939
flat angles C4'-P-C4' energy: -12.596
flat angles P-C4'-P energy: -7.678
tors. eta vs tors. theta energy: -13.104
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -198.776263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.776263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.984937 (E_RNA)
where:
Base-Base interactions energy: -137.674
where: short stacking energy: -48.480
Base-Backbone interact. energy: -0.914
local terms energy: -60.396372
where:
bonds (distance) C4'-P energy: -10.103
bonds (distance) P-C4' energy: -15.060
flat angles C4'-P-C4' energy: -13.814
flat angles P-C4'-P energy: -10.039
tors. eta vs tors. theta energy: -11.380
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: 6, replica: 2
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -160.781444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.781444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.993723 (E_RNA)
where:
Base-Base interactions energy: -105.947
where: short stacking energy: -37.186
Base-Backbone interact. energy: -0.300
local terms energy: -56.745858
where:
bonds (distance) C4'-P energy: -12.659
bonds (distance) P-C4' energy: -13.986
flat angles C4'-P-C4' energy: -10.332
flat angles P-C4'-P energy: -11.378
tors. eta vs tors. theta energy: -8.392
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: 7, replica: 7
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -158.036041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.036041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.557592 (E_RNA)
where:
Base-Base interactions energy: -103.829
where: short stacking energy: -30.910
Base-Backbone interact. energy: -0.509
local terms energy: -55.219383
where:
bonds (distance) C4'-P energy: -14.371
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -6.819
flat angles P-C4'-P energy: -9.270
tors. eta vs tors. theta energy: -8.351
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -145.532680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.532680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.260106 (E_RNA)
where:
Base-Base interactions energy: -88.404
where: short stacking energy: -29.053
Base-Backbone interact. energy: -0.648
local terms energy: -62.041844
where:
bonds (distance) C4'-P energy: -9.804
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -12.886
flat angles P-C4'-P energy: -9.648
tors. eta vs tors. theta energy: -10.208
Dist. restrs. and SS energy: 3.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -228.272050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.272050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.539788 (E_RNA)
where:
Base-Base interactions energy: -149.664
where: short stacking energy: -60.301
Base-Backbone interact. energy: -0.297
local terms energy: -79.463238
where:
bonds (distance) C4'-P energy: -18.487
bonds (distance) P-C4' energy: -17.513
flat angles C4'-P-C4' energy: -12.953
flat angles P-C4'-P energy: -12.054
tors. eta vs tors. theta energy: -18.456
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -220.043789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.043789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.376626 (E_RNA)
where:
Base-Base interactions energy: -144.651
where: short stacking energy: -59.516
Base-Backbone interact. energy: -1.133
local terms energy: -75.504333
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -18.963
flat angles C4'-P-C4' energy: -12.268
flat angles P-C4'-P energy: -11.794
tors. eta vs tors. theta energy: -17.764
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -216.371687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.371687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.695080 (E_RNA)
where:
Base-Base interactions energy: -142.841
where: short stacking energy: -60.619
Base-Backbone interact. energy: -1.073
local terms energy: -73.781283
where:
bonds (distance) C4'-P energy: -14.744
bonds (distance) P-C4' energy: -18.179
flat angles C4'-P-C4' energy: -15.688
flat angles P-C4'-P energy: -10.460
tors. eta vs tors. theta energy: -14.712
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -203.694722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.694722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.762924 (E_RNA)
where:
Base-Base interactions energy: -133.142
where: short stacking energy: -47.023
Base-Backbone interact. energy: -1.302
local terms energy: -70.956873
where:
bonds (distance) C4'-P energy: -15.453
bonds (distance) P-C4' energy: -17.204
flat angles C4'-P-C4' energy: -15.168
flat angles P-C4'-P energy: -10.681
tors. eta vs tors. theta energy: -12.451
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -190.695390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.695390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.351585 (E_RNA)
where:
Base-Base interactions energy: -126.822
where: short stacking energy: -45.176
Base-Backbone interact. energy: -0.591
local terms energy: -67.251264
where:
bonds (distance) C4'-P energy: -13.787
bonds (distance) P-C4' energy: -20.504
flat angles C4'-P-C4' energy: -10.774
flat angles P-C4'-P energy: -14.047
tors. eta vs tors. theta energy: -8.139
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.313 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -159.752514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.752514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.097797 (E_RNA)
where:
Base-Base interactions energy: -114.191
where: short stacking energy: -45.732
Base-Backbone interact. energy: -1.017
local terms energy: -53.889783
where:
bonds (distance) C4'-P energy: -13.201
bonds (distance) P-C4' energy: -14.100
flat angles C4'-P-C4' energy: -7.420
flat angles P-C4'-P energy: -9.192
tors. eta vs tors. theta energy: -9.976
Dist. restrs. and SS energy: 9.345 (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: 7
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -143.725448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.725448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.797574 (E_RNA)
where:
Base-Base interactions energy: -110.158
where: short stacking energy: -36.771
Base-Backbone interact. energy: -0.721
local terms energy: -37.918176
where:
bonds (distance) C4'-P energy: -9.098
bonds (distance) P-C4' energy: -11.638
flat angles C4'-P-C4' energy: -4.350
flat angles P-C4'-P energy: -11.676
tors. eta vs tors. theta energy: -1.155
Dist. restrs. and SS energy: 5.072 (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: 367
Temperature: 1.350000
Total energy: -99.826442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.826442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.591885 (E_RNA)
where:
Base-Base interactions energy: -58.603
where: short stacking energy: -16.671
Base-Backbone interact. energy: 2.587
local terms energy: -48.169762
where:
bonds (distance) C4'-P energy: -13.826
bonds (distance) P-C4' energy: -15.557
flat angles C4'-P-C4' energy: -16.394
flat angles P-C4'-P energy: -2.720
tors. eta vs tors. theta energy: 0.327
Dist. restrs. and SS energy: 3.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -223.422792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.422792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.548062 (E_RNA)
where:
Base-Base interactions energy: -144.196
where: short stacking energy: -59.031
Base-Backbone interact. energy: -0.926
local terms energy: -78.675586
where:
bonds (distance) C4'-P energy: -17.886
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -15.925
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -14.811
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -217.859554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.859554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.122432 (E_RNA)
where:
Base-Base interactions energy: -136.000
where: short stacking energy: -52.363
Base-Backbone interact. energy: -0.725
local terms energy: -84.317053
where:
bonds (distance) C4'-P energy: -18.181
bonds (distance) P-C4' energy: -20.341
flat angles C4'-P-C4' energy: -18.968
flat angles P-C4'-P energy: -12.972
tors. eta vs tors. theta energy: -13.855
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.919 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -218.289997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.289997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.711379 (E_RNA)
where:
Base-Base interactions energy: -141.798
where: short stacking energy: -58.634
Base-Backbone interact. energy: -0.882
local terms energy: -76.182917
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -12.691
flat angles C4'-P-C4' energy: -16.740
flat angles P-C4'-P energy: -13.040
tors. eta vs tors. theta energy: -15.188
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -206.721337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.721337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.014326 (E_RNA)
where:
Base-Base interactions energy: -135.719
where: short stacking energy: -56.602
Base-Backbone interact. energy: -0.900
local terms energy: -70.701384
where:
bonds (distance) C4'-P energy: -14.894
bonds (distance) P-C4' energy: -16.735
flat angles C4'-P-C4' energy: -14.139
flat angles P-C4'-P energy: -12.182
tors. eta vs tors. theta energy: -12.750
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -173.329341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.329341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.918291 (E_RNA)
where:
Base-Base interactions energy: -109.601
where: short stacking energy: -38.023
Base-Backbone interact. energy: -0.389
local terms energy: -66.928070
where:
bonds (distance) C4'-P energy: -15.676
bonds (distance) P-C4' energy: -15.310
flat angles C4'-P-C4' energy: -13.407
flat angles P-C4'-P energy: -10.881
tors. eta vs tors. theta energy: -11.654
Dist. restrs. and SS energy: 3.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -182.031500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.031500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.268508 (E_RNA)
where:
Base-Base interactions energy: -116.800
where: short stacking energy: -41.789
Base-Backbone interact. energy: -0.588
local terms energy: -64.880459
where:
bonds (distance) C4'-P energy: -14.391
bonds (distance) P-C4' energy: -11.827
flat angles C4'-P-C4' energy: -14.657
flat angles P-C4'-P energy: -12.751
tors. eta vs tors. theta energy: -11.254
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -103.029231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.029231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.255714 (E_RNA)
where:
Base-Base interactions energy: -80.127
where: short stacking energy: -25.023
Base-Backbone interact. energy: 5.879
local terms energy: -39.422338
where:
bonds (distance) C4'-P energy: -9.588
bonds (distance) P-C4' energy: -13.526
flat angles C4'-P-C4' energy: -7.786
flat angles P-C4'-P energy: -7.132
tors. eta vs tors. theta energy: -1.390
Dist. restrs. and SS energy: 7.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -120.154670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.154670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.584057 (E_RNA)
where:
Base-Base interactions energy: -83.349
where: short stacking energy: -19.870
Base-Backbone interact. energy: -1.983
local terms energy: -37.954767
where:
bonds (distance) C4'-P energy: -14.193
bonds (distance) P-C4' energy: -7.698
flat angles C4'-P-C4' energy: -10.322
flat angles P-C4'-P energy: -5.544
tors. eta vs tors. theta energy: -0.196
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -221.089310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.089310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.216763 (E_RNA)
where:
Base-Base interactions energy: -145.883
where: short stacking energy: -59.679
Base-Backbone interact. energy: -1.009
local terms energy: -74.324220
where:
bonds (distance) C4'-P energy: -13.739
bonds (distance) P-C4' energy: -17.386
flat angles C4'-P-C4' energy: -16.645
flat angles P-C4'-P energy: -13.017
tors. eta vs tors. theta energy: -13.537
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: 369
Temperature: 0.964286
Total energy: -227.052961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.052961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.692556 (E_RNA)
where:
Base-Base interactions energy: -143.677
where: short stacking energy: -67.591
Base-Backbone interact. energy: -0.703
local terms energy: -84.553226
where:
bonds (distance) C4'-P energy: -18.694
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -18.610
flat angles P-C4'-P energy: -12.290
tors. eta vs tors. theta energy: -17.197
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -210.757240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.757240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.475541 (E_RNA)
where:
Base-Base interactions energy: -135.338
where: short stacking energy: -49.460
Base-Backbone interact. energy: -0.645
local terms energy: -75.819913
where:
bonds (distance) C4'-P energy: -14.292
bonds (distance) P-C4' energy: -20.877
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -8.869
tors. eta vs tors. theta energy: -14.334
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -206.197102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.197102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.355869 (E_RNA)
where:
Base-Base interactions energy: -141.785
where: short stacking energy: -59.787
Base-Backbone interact. energy: -0.595
local terms energy: -65.433846
where:
bonds (distance) C4'-P energy: -10.851
bonds (distance) P-C4' energy: -20.613
flat angles C4'-P-C4' energy: -15.406
flat angles P-C4'-P energy: -5.558
tors. eta vs tors. theta energy: -13.006
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -162.899823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.899823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.729241 (E_RNA)
where:
Base-Base interactions energy: -113.066
where: short stacking energy: -49.268
Base-Backbone interact. energy: 1.705
local terms energy: -56.368934
where:
bonds (distance) C4'-P energy: -14.273
bonds (distance) P-C4' energy: -8.596
flat angles C4'-P-C4' energy: -16.951
flat angles P-C4'-P energy: -8.125
tors. eta vs tors. theta energy: -8.423
Dist. restrs. and SS energy: 4.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -183.198063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.198063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.681092 (E_RNA)
where:
Base-Base interactions energy: -123.904
where: short stacking energy: -46.686
Base-Backbone interact. energy: -0.534
local terms energy: -59.243260
where:
bonds (distance) C4'-P energy: -11.620
bonds (distance) P-C4' energy: -15.461
flat angles C4'-P-C4' energy: -7.490
flat angles P-C4'-P energy: -12.353
tors. eta vs tors. theta energy: -12.320
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: 7, replica: 4
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -116.725327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.725327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.006421 (E_RNA)
where:
Base-Base interactions energy: -76.748
where: short stacking energy: -23.530
Base-Backbone interact. energy: -0.147
local terms energy: -49.357334
where:
bonds (distance) C4'-P energy: -10.155
bonds (distance) P-C4' energy: -13.189
flat angles C4'-P-C4' energy: -9.871
flat angles P-C4'-P energy: -11.079
tors. eta vs tors. theta energy: -5.064
Dist. restrs. and SS energy: 5.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.246 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -125.975775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.975775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.221374 (E_RNA)
where:
Base-Base interactions energy: -80.499
where: short stacking energy: -39.710
Base-Backbone interact. energy: 0.022
local terms energy: -55.745097
where:
bonds (distance) C4'-P energy: -16.156
bonds (distance) P-C4' energy: -15.326
flat angles C4'-P-C4' energy: -9.217
flat angles P-C4'-P energy: -8.386
tors. eta vs tors. theta energy: -6.660
Dist. restrs. and SS energy: 10.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -237.445001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.445001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.607308 (E_RNA)
where:
Base-Base interactions energy: -154.181
where: short stacking energy: -66.359
Base-Backbone interact. energy: -1.295
local terms energy: -82.911223
where:
bonds (distance) C4'-P energy: -12.393
bonds (distance) P-C4' energy: -21.818
flat angles C4'-P-C4' energy: -19.602
flat angles P-C4'-P energy: -13.286
tors. eta vs tors. theta energy: -15.812
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -225.778051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.778051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.976321 (E_RNA)
where:
Base-Base interactions energy: -145.288
where: short stacking energy: -59.256
Base-Backbone interact. energy: 0.304
local terms energy: -80.992371
where:
bonds (distance) C4'-P energy: -12.225
bonds (distance) P-C4' energy: -21.318
flat angles C4'-P-C4' energy: -14.667
flat angles P-C4'-P energy: -16.261
tors. eta vs tors. theta energy: -16.522
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: 8
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -209.841772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.841772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.127462 (E_RNA)
where:
Base-Base interactions energy: -143.703
where: short stacking energy: -49.936
Base-Backbone interact. energy: -1.927
local terms energy: -64.498068
where:
bonds (distance) C4'-P energy: -15.946
bonds (distance) P-C4' energy: -14.973
flat angles C4'-P-C4' energy: -11.424
flat angles P-C4'-P energy: -10.303
tors. eta vs tors. theta energy: -11.852
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -206.016228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.016228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.068306 (E_RNA)
where:
Base-Base interactions energy: -137.504
where: short stacking energy: -58.003
Base-Backbone interact. energy: 0.343
local terms energy: -69.719075
where:
bonds (distance) C4'-P energy: -12.757
bonds (distance) P-C4' energy: -18.182
flat angles C4'-P-C4' energy: -14.792
flat angles P-C4'-P energy: -8.112
tors. eta vs tors. theta energy: -15.876
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -197.906161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.906161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.010247 (E_RNA)
where:
Base-Base interactions energy: -128.760
where: short stacking energy: -46.693
Base-Backbone interact. energy: -0.721
local terms energy: -68.529217
where:
bonds (distance) C4'-P energy: -13.809
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -10.747
flat angles P-C4'-P energy: -9.595
tors. eta vs tors. theta energy: -14.495
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -173.960870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.960870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.534206 (E_RNA)
where:
Base-Base interactions energy: -114.213
where: short stacking energy: -41.654
Base-Backbone interact. energy: -0.696
local terms energy: -61.625680
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -16.486
flat angles C4'-P-C4' energy: -10.735
flat angles P-C4'-P energy: -9.547
tors. eta vs tors. theta energy: -10.477
Dist. restrs. and SS energy: 2.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -145.446492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.446492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.573094 (E_RNA)
where:
Base-Base interactions energy: -87.782
where: short stacking energy: -33.161
Base-Backbone interact. energy: -0.310
local terms energy: -64.481159
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -18.813
flat angles C4'-P-C4' energy: -10.495
flat angles P-C4'-P energy: -6.385
tors. eta vs tors. theta energy: -12.090
Dist. restrs. and SS energy: 7.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -104.566712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.566712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.880194 (E_RNA)
where:
Base-Base interactions energy: -69.010
where: short stacking energy: -20.096
Base-Backbone interact. energy: 0.037
local terms energy: -44.815720
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -16.350
flat angles C4'-P-C4' energy: -9.008
flat angles P-C4'-P energy: -8.974
tors. eta vs tors. theta energy: -1.671
Dist. restrs. and SS energy: 8.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -244.171688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.171688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.243074 (E_RNA)
where:
Base-Base interactions energy: -155.143
where: short stacking energy: -65.975
Base-Backbone interact. energy: -0.515
local terms energy: -88.584472
where:
bonds (distance) C4'-P energy: -19.324
bonds (distance) P-C4' energy: -19.367
flat angles C4'-P-C4' energy: -15.997
flat angles P-C4'-P energy: -13.396
tors. eta vs tors. theta energy: -20.500
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -224.767443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.767443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.917413 (E_RNA)
where:
Base-Base interactions energy: -151.053
where: short stacking energy: -62.670
Base-Backbone interact. energy: 0.278
local terms energy: -74.317878
where:
bonds (distance) C4'-P energy: -9.457
bonds (distance) P-C4' energy: -18.037
flat angles C4'-P-C4' energy: -14.840
flat angles P-C4'-P energy: -14.184
tors. eta vs tors. theta energy: -17.800
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -202.082716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.082716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.499619 (E_RNA)
where:
Base-Base interactions energy: -136.589
where: short stacking energy: -51.432
Base-Backbone interact. energy: 0.069
local terms energy: -65.980073
where:
bonds (distance) C4'-P energy: -17.990
bonds (distance) P-C4' energy: -12.751
flat angles C4'-P-C4' energy: -12.814
flat angles P-C4'-P energy: -8.498
tors. eta vs tors. theta energy: -13.926
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: 1
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -209.411743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.411743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.536729 (E_RNA)
where:
Base-Base interactions energy: -141.159
where: short stacking energy: -56.254
Base-Backbone interact. energy: -0.254
local terms energy: -69.731179
where:
bonds (distance) C4'-P energy: -13.900
bonds (distance) P-C4' energy: -12.169
flat angles C4'-P-C4' energy: -18.172
flat angles P-C4'-P energy: -8.885
tors. eta vs tors. theta energy: -16.605
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -199.021205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.021205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.613866 (E_RNA)
where:
Base-Base interactions energy: -138.679
where: short stacking energy: -49.956
Base-Backbone interact. energy: 1.822
local terms energy: -62.756594
where:
bonds (distance) C4'-P energy: -13.673
bonds (distance) P-C4' energy: -17.967
flat angles C4'-P-C4' energy: -9.920
flat angles P-C4'-P energy: -5.790
tors. eta vs tors. theta energy: -15.406
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: 6, replica: 7
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -141.417208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.417208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.219206 (E_RNA)
where:
Base-Base interactions energy: -84.255
where: short stacking energy: -37.250
Base-Backbone interact. energy: -0.015
local terms energy: -64.949298
where:
bonds (distance) C4'-P energy: -13.665
bonds (distance) P-C4' energy: -16.934
flat angles C4'-P-C4' energy: -15.336
flat angles P-C4'-P energy: -8.246
tors. eta vs tors. theta energy: -10.768
Dist. restrs. and SS energy: 7.802 (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: 2
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -151.670490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.670490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.553064 (E_RNA)
where:
Base-Base interactions energy: -98.200
where: short stacking energy: -44.625
Base-Backbone interact. energy: -0.029
local terms energy: -57.324275
where:
bonds (distance) C4'-P energy: -12.699
bonds (distance) P-C4' energy: -12.286
flat angles C4'-P-C4' energy: -14.535
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -6.993
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -93.214609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.214609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.037631 (E_RNA)
where:
Base-Base interactions energy: -55.851
where: short stacking energy: -9.202
Base-Backbone interact. energy: 0.567
local terms energy: -45.753899
where:
bonds (distance) C4'-P energy: -12.053
bonds (distance) P-C4' energy: -11.405
flat angles C4'-P-C4' energy: -11.966
flat angles P-C4'-P energy: -9.119
tors. eta vs tors. theta energy: -1.210
Dist. restrs. and SS energy: 7.823 (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: 372
Temperature: 0.900000
Total energy: -229.721018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.721018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.813578 (E_RNA)
where:
Base-Base interactions energy: -147.095
where: short stacking energy: -61.339
Base-Backbone interact. energy: -0.371
local terms energy: -82.833955
where:
bonds (distance) C4'-P energy: -13.448
bonds (distance) P-C4' energy: -19.355
flat angles C4'-P-C4' energy: -19.074
flat angles P-C4'-P energy: -12.950
tors. eta vs tors. theta energy: -18.008
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -209.461720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.461720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.670826 (E_RNA)
where:
Base-Base interactions energy: -140.785
where: short stacking energy: -58.040
Base-Backbone interact. energy: -0.035
local terms energy: -69.155285
where:
bonds (distance) C4'-P energy: -9.955
bonds (distance) P-C4' energy: -15.334
flat angles C4'-P-C4' energy: -17.452
flat angles P-C4'-P energy: -12.462
tors. eta vs tors. theta energy: -13.952
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -205.697057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.697057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.033999 (E_RNA)
where:
Base-Base interactions energy: -136.057
where: short stacking energy: -57.606
Base-Backbone interact. energy: -0.310
local terms energy: -70.666958
where:
bonds (distance) C4'-P energy: -16.951
bonds (distance) P-C4' energy: -16.221
flat angles C4'-P-C4' energy: -12.733
flat angles P-C4'-P energy: -9.278
tors. eta vs tors. theta energy: -15.484
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -194.656187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.656187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.670201 (E_RNA)
where:
Base-Base interactions energy: -134.824
where: short stacking energy: -45.618
Base-Backbone interact. energy: -0.944
local terms energy: -58.902456
where:
bonds (distance) C4'-P energy: -12.729
bonds (distance) P-C4' energy: -15.474
flat angles C4'-P-C4' energy: -10.832
flat angles P-C4'-P energy: -6.301
tors. eta vs tors. theta energy: -13.566
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: 5, replica: 3
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -181.599341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.599341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.818571 (E_RNA)
where:
Base-Base interactions energy: -117.539
where: short stacking energy: -37.286
Base-Backbone interact. energy: -0.902
local terms energy: -63.377504
where:
bonds (distance) C4'-P energy: -14.156
bonds (distance) P-C4' energy: -17.012
flat angles C4'-P-C4' energy: -15.843
flat angles P-C4'-P energy: -8.626
tors. eta vs tors. theta energy: -7.740
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: 7
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -138.906235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.906235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.093352 (E_RNA)
where:
Base-Base interactions energy: -95.079
where: short stacking energy: -29.189
Base-Backbone interact. energy: -1.017
local terms energy: -54.997457
where:
bonds (distance) C4'-P energy: -13.582
bonds (distance) P-C4' energy: -10.676
flat angles C4'-P-C4' energy: -13.595
flat angles P-C4'-P energy: -10.007
tors. eta vs tors. theta energy: -7.138
Dist. restrs. and SS energy: 12.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -134.864459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.864459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.224019 (E_RNA)
where:
Base-Base interactions energy: -96.920
where: short stacking energy: -31.416
Base-Backbone interact. energy: -0.225
local terms energy: -42.078257
where:
bonds (distance) C4'-P energy: -13.731
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -4.887
flat angles P-C4'-P energy: -7.473
tors. eta vs tors. theta energy: -6.147
Dist. restrs. and SS energy: 4.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -111.047768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.047768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.878574 (E_RNA)
where:
Base-Base interactions energy: -66.207
where: short stacking energy: -31.136
Base-Backbone interact. energy: -0.196
local terms energy: -51.475303
where:
bonds (distance) C4'-P energy: -9.242
bonds (distance) P-C4' energy: -13.423
flat angles C4'-P-C4' energy: -11.637
flat angles P-C4'-P energy: -8.882
tors. eta vs tors. theta energy: -8.291
Dist. restrs. and SS energy: 6.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -234.948500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.948500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.230397 (E_RNA)
where:
Base-Base interactions energy: -154.662
where: short stacking energy: -62.137
Base-Backbone interact. energy: -0.643
local terms energy: -82.252267
where:
bonds (distance) C4'-P energy: -18.027
bonds (distance) P-C4' energy: -15.877
flat angles C4'-P-C4' energy: -19.693
flat angles P-C4'-P energy: -9.553
tors. eta vs tors. theta energy: -19.102
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -219.484673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.484673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.349117 (E_RNA)
where:
Base-Base interactions energy: -143.048
where: short stacking energy: -57.074
Base-Backbone interact. energy: -0.541
local terms energy: -76.760216
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -19.951
flat angles C4'-P-C4' energy: -17.801
flat angles P-C4'-P energy: -7.851
tors. eta vs tors. theta energy: -11.893
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -203.370814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.370814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.567233 (E_RNA)
where:
Base-Base interactions energy: -137.430
where: short stacking energy: -54.786
Base-Backbone interact. energy: -0.656
local terms energy: -65.716776
where:
bonds (distance) C4'-P energy: -14.674
bonds (distance) P-C4' energy: -15.594
flat angles C4'-P-C4' energy: -11.151
flat angles P-C4'-P energy: -9.392
tors. eta vs tors. theta energy: -14.906
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -205.895861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.895861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.395100 (E_RNA)
where:
Base-Base interactions energy: -139.913
where: short stacking energy: -58.182
Base-Backbone interact. energy: -0.817
local terms energy: -65.664422
where:
bonds (distance) C4'-P energy: -10.021
bonds (distance) P-C4' energy: -14.294
flat angles C4'-P-C4' energy: -18.182
flat angles P-C4'-P energy: -11.454
tors. eta vs tors. theta energy: -11.714
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -187.691075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.691075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.550055 (E_RNA)
where:
Base-Base interactions energy: -123.402
where: short stacking energy: -44.508
Base-Backbone interact. energy: -1.168
local terms energy: -63.980289
where:
bonds (distance) C4'-P energy: -12.808
bonds (distance) P-C4' energy: -15.768
flat angles C4'-P-C4' energy: -17.053
flat angles P-C4'-P energy: -10.407
tors. eta vs tors. theta energy: -7.944
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -152.876369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.876369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.543347 (E_RNA)
where:
Base-Base interactions energy: -91.888
where: short stacking energy: -35.108
Base-Backbone interact. energy: 1.687
local terms energy: -65.341992
where:
bonds (distance) C4'-P energy: -13.378
bonds (distance) P-C4' energy: -17.675
flat angles C4'-P-C4' energy: -14.251
flat angles P-C4'-P energy: -9.354
tors. eta vs tors. theta energy: -10.684
Dist. restrs. and SS energy: 2.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -146.355894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.355894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.776076 (E_RNA)
where:
Base-Base interactions energy: -90.684
where: short stacking energy: -31.699
Base-Backbone interact. energy: 2.164
local terms energy: -65.359435
where:
bonds (distance) C4'-P energy: -18.947
bonds (distance) P-C4' energy: -13.942
flat angles C4'-P-C4' energy: -11.169
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -8.356
Dist. restrs. and SS energy: 7.420 (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: 2
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -132.003860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.003860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.427735 (E_RNA)
where:
Base-Base interactions energy: -79.066
where: short stacking energy: -25.032
Base-Backbone interact. energy: -0.189
local terms energy: -60.173069
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -15.309
flat angles C4'-P-C4' energy: -10.997
flat angles P-C4'-P energy: -8.531
tors. eta vs tors. theta energy: -7.334
Dist. restrs. and SS energy: 7.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -238.234502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.234502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.401829 (E_RNA)
where:
Base-Base interactions energy: -149.698
where: short stacking energy: -70.036
Base-Backbone interact. energy: -0.646
local terms energy: -88.871139
where:
bonds (distance) C4'-P energy: -17.080
bonds (distance) P-C4' energy: -19.093
flat angles C4'-P-C4' energy: -18.752
flat angles P-C4'-P energy: -12.698
tors. eta vs tors. theta energy: -21.248
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -222.704617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.704617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.095931 (E_RNA)
where:
Base-Base interactions energy: -139.496
where: short stacking energy: -60.060
Base-Backbone interact. energy: -0.794
local terms energy: -82.806236
where:
bonds (distance) C4'-P energy: -17.099
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -19.583
flat angles P-C4'-P energy: -9.621
tors. eta vs tors. theta energy: -16.757
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: 3, replica: 6
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -206.192566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.192566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.502481 (E_RNA)
where:
Base-Base interactions energy: -141.027
where: short stacking energy: -57.586
Base-Backbone interact. energy: -0.919
local terms energy: -64.557087
where:
bonds (distance) C4'-P energy: -15.204
bonds (distance) P-C4' energy: -16.541
flat angles C4'-P-C4' energy: -13.579
flat angles P-C4'-P energy: -7.764
tors. eta vs tors. theta energy: -11.469
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: 8
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -196.661793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.661793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.856272 (E_RNA)
where:
Base-Base interactions energy: -120.646
where: short stacking energy: -48.600
Base-Backbone interact. energy: 0.527
local terms energy: -77.737320
where:
bonds (distance) C4'-P energy: -16.727
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -14.977
flat angles P-C4'-P energy: -12.510
tors. eta vs tors. theta energy: -12.858
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: 3
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -193.360807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.360807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.810260 (E_RNA)
where:
Base-Base interactions energy: -133.524
where: short stacking energy: -45.193
Base-Backbone interact. energy: -0.007
local terms energy: -60.278752
where:
bonds (distance) C4'-P energy: -10.744
bonds (distance) P-C4' energy: -16.456
flat angles C4'-P-C4' energy: -13.064
flat angles P-C4'-P energy: -11.507
tors. eta vs tors. theta energy: -8.507
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -154.014524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.014524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.872244 (E_RNA)
where:
Base-Base interactions energy: -96.241
where: short stacking energy: -33.030
Base-Backbone interact. energy: -0.409
local terms energy: -60.222667
where:
bonds (distance) C4'-P energy: -13.349
bonds (distance) P-C4' energy: -16.183
flat angles C4'-P-C4' energy: -18.161
flat angles P-C4'-P energy: -5.133
tors. eta vs tors. theta energy: -7.397
Dist. restrs. and SS energy: 2.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -153.176042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.176042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.215078 (E_RNA)
where:
Base-Base interactions energy: -97.508
where: short stacking energy: -27.421
Base-Backbone interact. energy: -1.237
local terms energy: -60.362370
where:
bonds (distance) C4'-P energy: -10.278
bonds (distance) P-C4' energy: -15.285
flat angles C4'-P-C4' energy: -16.859
flat angles P-C4'-P energy: -12.084
tors. eta vs tors. theta energy: -5.856
Dist. restrs. and SS energy: 5.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -127.597683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.597683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.475999 (E_RNA)
where:
Base-Base interactions energy: -79.612
where: short stacking energy: -27.751
Base-Backbone interact. energy: -0.204
local terms energy: -52.660698
where:
bonds (distance) C4'-P energy: -12.917
bonds (distance) P-C4' energy: -14.769
flat angles C4'-P-C4' energy: -13.073
flat angles P-C4'-P energy: -6.316
tors. eta vs tors. theta energy: -5.585
Dist. restrs. and SS energy: 4.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -235.884118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.884118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.097483 (E_RNA)
where:
Base-Base interactions energy: -154.314
where: short stacking energy: -67.490
Base-Backbone interact. energy: -0.127
local terms energy: -84.034648
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -17.325
flat angles C4'-P-C4' energy: -20.632
flat angles P-C4'-P energy: -11.544
tors. eta vs tors. theta energy: -16.228
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -209.642759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.642759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.039479 (E_RNA)
where:
Base-Base interactions energy: -139.221
where: short stacking energy: -52.106
Base-Backbone interact. energy: -0.983
local terms energy: -69.834932
where:
bonds (distance) C4'-P energy: -14.733
bonds (distance) P-C4' energy: -18.635
flat angles C4'-P-C4' energy: -16.344
flat angles P-C4'-P energy: -10.394
tors. eta vs tors. theta energy: -9.730
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: 6
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -201.800457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.800457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.278186 (E_RNA)
where:
Base-Base interactions energy: -142.101
where: short stacking energy: -55.287
Base-Backbone interact. energy: -0.160
local terms energy: -60.016784
where:
bonds (distance) C4'-P energy: -11.925
bonds (distance) P-C4' energy: -15.677
flat angles C4'-P-C4' energy: -11.535
flat angles P-C4'-P energy: -9.510
tors. eta vs tors. theta energy: -11.369
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -205.350114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.350114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.501724 (E_RNA)
where:
Base-Base interactions energy: -133.774
where: short stacking energy: -49.940
Base-Backbone interact. energy: -0.618
local terms energy: -71.109338
where:
bonds (distance) C4'-P energy: -16.688
bonds (distance) P-C4' energy: -15.980
flat angles C4'-P-C4' energy: -13.879
flat angles P-C4'-P energy: -12.539
tors. eta vs tors. theta energy: -12.023
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: 8
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -180.561320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.561320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.698650 (E_RNA)
where:
Base-Base interactions energy: -121.475
where: short stacking energy: -42.924
Base-Backbone interact. energy: 0.306
local terms energy: -61.530464
where:
bonds (distance) C4'-P energy: -13.100
bonds (distance) P-C4' energy: -11.949
flat angles C4'-P-C4' energy: -12.652
flat angles P-C4'-P energy: -11.529
tors. eta vs tors. theta energy: -12.299
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -152.071235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.071235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.601006 (E_RNA)
where:
Base-Base interactions energy: -105.796
where: short stacking energy: -34.552
Base-Backbone interact. energy: 0.741
local terms energy: -50.545317
where:
bonds (distance) C4'-P energy: -12.132
bonds (distance) P-C4' energy: -7.377
flat angles C4'-P-C4' energy: -13.634
flat angles P-C4'-P energy: -9.717
tors. eta vs tors. theta energy: -7.686
Dist. restrs. and SS energy: 3.530 (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: 7
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -146.131035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.131035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.868208 (E_RNA)
where:
Base-Base interactions energy: -92.256
where: short stacking energy: -33.479
Base-Backbone interact. energy: 0.627
local terms energy: -59.239135
where:
bonds (distance) C4'-P energy: -17.161
bonds (distance) P-C4' energy: -13.857
flat angles C4'-P-C4' energy: -10.964
flat angles P-C4'-P energy: -9.804
tors. eta vs tors. theta energy: -7.453
Dist. restrs. and SS energy: 4.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -113.742756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.742756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.778907 (E_RNA)
where:
Base-Base interactions energy: -66.364
where: short stacking energy: -23.190
Base-Backbone interact. energy: -0.276
local terms energy: -55.138180
where:
bonds (distance) C4'-P energy: -11.646
bonds (distance) P-C4' energy: -12.431
flat angles C4'-P-C4' energy: -14.889
flat angles P-C4'-P energy: -8.251
tors. eta vs tors. theta energy: -7.922
Dist. restrs. and SS energy: 8.036 (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: 5
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -230.916087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.916087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.190805 (E_RNA)
where:
Base-Base interactions energy: -153.537
where: short stacking energy: -64.857
Base-Backbone interact. energy: -0.783
local terms energy: -78.771899
where:
bonds (distance) C4'-P energy: -13.555
bonds (distance) P-C4' energy: -20.870
flat angles C4'-P-C4' energy: -16.419
flat angles P-C4'-P energy: -10.472
tors. eta vs tors. theta energy: -17.456
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -222.508423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.508423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.960972 (E_RNA)
where:
Base-Base interactions energy: -143.602
where: short stacking energy: -59.349
Base-Backbone interact. energy: -0.332
local terms energy: -79.027372
where:
bonds (distance) C4'-P energy: -16.615
bonds (distance) P-C4' energy: -17.504
flat angles C4'-P-C4' energy: -19.535
flat angles P-C4'-P energy: -10.582
tors. eta vs tors. theta energy: -14.792
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: 3
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -206.376550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.376550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.552371 (E_RNA)
where:
Base-Base interactions energy: -134.030
where: short stacking energy: -49.906
Base-Backbone interact. energy: -0.858
local terms energy: -72.523114
where:
bonds (distance) C4'-P energy: -14.932
bonds (distance) P-C4' energy: -16.620
flat angles C4'-P-C4' energy: -18.501
flat angles P-C4'-P energy: -10.449
tors. eta vs tors. theta energy: -12.021
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -195.588621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.588621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.778095 (E_RNA)
where:
Base-Base interactions energy: -132.397
where: short stacking energy: -44.499
Base-Backbone interact. energy: -1.661
local terms energy: -62.719892
where:
bonds (distance) C4'-P energy: -17.461
bonds (distance) P-C4' energy: -14.881
flat angles C4'-P-C4' energy: -14.086
flat angles P-C4'-P energy: -7.695
tors. eta vs tors. theta energy: -8.597
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -189.395823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.395823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.488808 (E_RNA)
where:
Base-Base interactions energy: -122.787
where: short stacking energy: -45.749
Base-Backbone interact. energy: -1.299
local terms energy: -65.402250
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -17.800
flat angles C4'-P-C4' energy: -11.737
flat angles P-C4'-P energy: -9.237
tors. eta vs tors. theta energy: -9.413
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: 6, replica: 4
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -150.462510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.462510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.316195 (E_RNA)
where:
Base-Base interactions energy: -90.914
where: short stacking energy: -37.897
Base-Backbone interact. energy: -0.094
local terms energy: -66.307675
where:
bonds (distance) C4'-P energy: -14.679
bonds (distance) P-C4' energy: -18.684
flat angles C4'-P-C4' energy: -16.011
flat angles P-C4'-P energy: -10.230
tors. eta vs tors. theta energy: -6.703
Dist. restrs. and SS energy: 6.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -170.826771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.826771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.844683 (E_RNA)
where:
Base-Base interactions energy: -112.967
where: short stacking energy: -46.016
Base-Backbone interact. energy: -0.061
local terms energy: -58.816266
where:
bonds (distance) C4'-P energy: -16.003
bonds (distance) P-C4' energy: -15.675
flat angles C4'-P-C4' energy: -15.884
flat angles P-C4'-P energy: -4.635
tors. eta vs tors. theta energy: -6.619
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -129.276761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.276761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.481266 (E_RNA)
where:
Base-Base interactions energy: -88.036
where: short stacking energy: -30.058
Base-Backbone interact. energy: -0.187
local terms energy: -48.258416
where:
bonds (distance) C4'-P energy: -10.778
bonds (distance) P-C4' energy: -16.928
flat angles C4'-P-C4' energy: -9.078
flat angles P-C4'-P energy: -10.132
tors. eta vs tors. theta energy: -1.343
Dist. restrs. and SS energy: 7.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -233.885720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.885720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.032255 (E_RNA)
where:
Base-Base interactions energy: -156.470
where: short stacking energy: -63.748
Base-Backbone interact. energy: -0.383
local terms energy: -78.693765
where:
bonds (distance) C4'-P energy: -18.243
bonds (distance) P-C4' energy: -16.434
flat angles C4'-P-C4' energy: -19.647
flat angles P-C4'-P energy: -9.196
tors. eta vs tors. theta energy: -15.174
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -210.109787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.109787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.353589 (E_RNA)
where:
Base-Base interactions energy: -137.345
where: short stacking energy: -57.326
Base-Backbone interact. energy: -0.413
local terms energy: -73.011313
where:
bonds (distance) C4'-P energy: -15.690
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -17.882
flat angles P-C4'-P energy: -9.991
tors. eta vs tors. theta energy: -11.686
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -203.204838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.204838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.589010 (E_RNA)
where:
Base-Base interactions energy: -131.976
where: short stacking energy: -49.516
Base-Backbone interact. energy: -0.832
local terms energy: -70.780457
where:
bonds (distance) C4'-P energy: -13.180
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -15.855
flat angles P-C4'-P energy: -9.036
tors. eta vs tors. theta energy: -14.276
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -204.967732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.967732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.279305 (E_RNA)
where:
Base-Base interactions energy: -136.360
where: short stacking energy: -55.257
Base-Backbone interact. energy: -0.339
local terms energy: -68.580399
where:
bonds (distance) C4'-P energy: -14.833
bonds (distance) P-C4' energy: -12.347
flat angles C4'-P-C4' energy: -16.637
flat angles P-C4'-P energy: -15.275
tors. eta vs tors. theta energy: -9.488
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: 6
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -184.932186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.932186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.141127 (E_RNA)
where:
Base-Base interactions energy: -127.284
where: short stacking energy: -43.908
Base-Backbone interact. energy: -0.884
local terms energy: -56.972665
where:
bonds (distance) C4'-P energy: -12.807
bonds (distance) P-C4' energy: -18.375
flat angles C4'-P-C4' energy: -11.696
flat angles P-C4'-P energy: -7.284
tors. eta vs tors. theta energy: -6.810
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: 6, replica: 7
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -174.218327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.218327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.647690 (E_RNA)
where:
Base-Base interactions energy: -107.237
where: short stacking energy: -38.380
Base-Backbone interact. energy: -0.879
local terms energy: -69.531616
where:
bonds (distance) C4'-P energy: -13.334
bonds (distance) P-C4' energy: -19.665
flat angles C4'-P-C4' energy: -15.658
flat angles P-C4'-P energy: -13.143
tors. eta vs tors. theta energy: -7.731
Dist. restrs. and SS energy: 3.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -159.379610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.379610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.809999 (E_RNA)
where:
Base-Base interactions energy: -108.380
where: short stacking energy: -37.273
Base-Backbone interact. energy: 0.368
local terms energy: -53.798087
where:
bonds (distance) C4'-P energy: -7.065
bonds (distance) P-C4' energy: -18.198
flat angles C4'-P-C4' energy: -14.238
flat angles P-C4'-P energy: -8.384
tors. eta vs tors. theta energy: -5.914
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -143.058793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.058793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.243863 (E_RNA)
where:
Base-Base interactions energy: -81.837
where: short stacking energy: -41.547
Base-Backbone interact. energy: 0.196
local terms energy: -70.603004
where:
bonds (distance) C4'-P energy: -15.961
bonds (distance) P-C4' energy: -16.872
flat angles C4'-P-C4' energy: -16.785
flat angles P-C4'-P energy: -14.023
tors. eta vs tors. theta energy: -6.962
Dist. restrs. and SS energy: 9.185 (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: 5
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -231.325286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.325286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.540002 (E_RNA)
where:
Base-Base interactions energy: -150.646
where: short stacking energy: -62.716
Base-Backbone interact. energy: -0.570
local terms energy: -80.324303
where:
bonds (distance) C4'-P energy: -17.846
bonds (distance) P-C4' energy: -20.214
flat angles C4'-P-C4' energy: -15.344
flat angles P-C4'-P energy: -10.131
tors. eta vs tors. theta energy: -16.790
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: 2, replica: 1
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -213.497905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.497905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.552821 (E_RNA)
where:
Base-Base interactions energy: -144.578
where: short stacking energy: -61.839
Base-Backbone interact. energy: -0.351
local terms energy: -70.006966
where:
bonds (distance) C4'-P energy: -14.764
bonds (distance) P-C4' energy: -14.353
flat angles C4'-P-C4' energy: -14.214
flat angles P-C4'-P energy: -11.737
tors. eta vs tors. theta energy: -14.938
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -188.614151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.614151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.342278 (E_RNA)
where:
Base-Base interactions energy: -128.391
where: short stacking energy: -48.153
Base-Backbone interact. energy: -0.729
local terms energy: -60.221918
where:
bonds (distance) C4'-P energy: -14.326
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -12.074
flat angles P-C4'-P energy: -12.582
tors. eta vs tors. theta energy: -7.337
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -204.241194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.241194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.333330 (E_RNA)
where:
Base-Base interactions energy: -135.607
where: short stacking energy: -54.190
Base-Backbone interact. energy: -0.426
local terms energy: -68.450575
where:
bonds (distance) C4'-P energy: -10.851
bonds (distance) P-C4' energy: -19.560
flat angles C4'-P-C4' energy: -14.342
flat angles P-C4'-P energy: -9.661
tors. eta vs tors. theta energy: -14.037
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -183.596831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.596831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.118351 (E_RNA)
where:
Base-Base interactions energy: -121.899
where: short stacking energy: -35.383
Base-Backbone interact. energy: -0.680
local terms energy: -61.539431
where:
bonds (distance) C4'-P energy: -13.540
bonds (distance) P-C4' energy: -15.127
flat angles C4'-P-C4' energy: -12.853
flat angles P-C4'-P energy: -9.512
tors. eta vs tors. theta energy: -10.509
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: 6, replica: 7
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -168.296832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.296832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.293352 (E_RNA)
where:
Base-Base interactions energy: -112.125
where: short stacking energy: -39.394
Base-Backbone interact. energy: -0.818
local terms energy: -56.350239
where:
bonds (distance) C4'-P energy: -6.585
bonds (distance) P-C4' energy: -20.383
flat angles C4'-P-C4' energy: -10.390
flat angles P-C4'-P energy: -8.835
tors. eta vs tors. theta energy: -10.157
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -121.139941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.139941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.866356 (E_RNA)
where:
Base-Base interactions energy: -78.145
where: short stacking energy: -28.038
Base-Backbone interact. energy: -0.416
local terms energy: -47.304555
where:
bonds (distance) C4'-P energy: -14.310
bonds (distance) P-C4' energy: -16.301
flat angles C4'-P-C4' energy: -11.791
flat angles P-C4'-P energy: -7.953
tors. eta vs tors. theta energy: 3.050
Dist. restrs. and SS energy: 4.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -147.577921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.577921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.873657 (E_RNA)
where:
Base-Base interactions energy: -93.099
where: short stacking energy: -42.029
Base-Backbone interact. energy: 0.116
local terms energy: -58.890657
where:
bonds (distance) C4'-P energy: -9.974
bonds (distance) P-C4' energy: -20.042
flat angles C4'-P-C4' energy: -14.878
flat angles P-C4'-P energy: -5.041
tors. eta vs tors. theta energy: -8.955
Dist. restrs. and SS energy: 4.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -233.866777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.866777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.915490 (E_RNA)
where:
Base-Base interactions energy: -155.789
where: short stacking energy: -65.758
Base-Backbone interact. energy: -0.633
local terms energy: -79.147888
where:
bonds (distance) C4'-P energy: -14.339
bonds (distance) P-C4' energy: -16.770
flat angles C4'-P-C4' energy: -18.650
flat angles P-C4'-P energy: -10.598
tors. eta vs tors. theta energy: -18.791
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -214.134124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.134124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.392038 (E_RNA)
where:
Base-Base interactions energy: -137.525
where: short stacking energy: -57.189
Base-Backbone interact. energy: -0.175
local terms energy: -76.985234
where:
bonds (distance) C4'-P energy: -18.163
bonds (distance) P-C4' energy: -17.789
flat angles C4'-P-C4' energy: -15.520
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -12.153
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -186.046146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.046146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.185958 (E_RNA)
where:
Base-Base interactions energy: -128.845
where: short stacking energy: -52.969
Base-Backbone interact. energy: -0.804
local terms energy: -56.537619
where:
bonds (distance) C4'-P energy: -10.640
bonds (distance) P-C4' energy: -11.827
flat angles C4'-P-C4' energy: -15.284
flat angles P-C4'-P energy: -8.554
tors. eta vs tors. theta energy: -10.232
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -211.498913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.498913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.835355 (E_RNA)
where:
Base-Base interactions energy: -143.891
where: short stacking energy: -52.303
Base-Backbone interact. energy: -0.556
local terms energy: -67.388712
where:
bonds (distance) C4'-P energy: -13.710
bonds (distance) P-C4' energy: -18.803
flat angles C4'-P-C4' energy: -13.735
flat angles P-C4'-P energy: -3.691
tors. eta vs tors. theta energy: -17.449
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: 5, replica: 3
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -183.967036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.967036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.692446 (E_RNA)
where:
Base-Base interactions energy: -115.171
where: short stacking energy: -41.853
Base-Backbone interact. energy: -0.904
local terms energy: -69.085407
where:
bonds (distance) C4'-P energy: -13.818
bonds (distance) P-C4' energy: -16.952
flat angles C4'-P-C4' energy: -15.048
flat angles P-C4'-P energy: -11.256
tors. eta vs tors. theta energy: -12.011
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -175.451824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.451824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.126222 (E_RNA)
where:
Base-Base interactions energy: -117.414
where: short stacking energy: -41.481
Base-Backbone interact. energy: 0.389
local terms energy: -59.101144
where:
bonds (distance) C4'-P energy: -10.903
bonds (distance) P-C4' energy: -16.660
flat angles C4'-P-C4' energy: -17.889
flat angles P-C4'-P energy: -4.336
tors. eta vs tors. theta energy: -9.313
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: 7, replica: 2
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -119.674515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.674515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.799482 (E_RNA)
where:
Base-Base interactions energy: -71.861
where: short stacking energy: -34.723
Base-Backbone interact. energy: -0.060
local terms energy: -50.939694
where:
bonds (distance) C4'-P energy: -13.611
bonds (distance) P-C4' energy: -15.949
flat angles C4'-P-C4' energy: -10.334
flat angles P-C4'-P energy: -9.835
tors. eta vs tors. theta energy: -1.210
Dist. restrs. and SS energy: 3.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -142.246907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.246907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.781062 (E_RNA)
where:
Base-Base interactions energy: -97.321
where: short stacking energy: -31.494
Base-Backbone interact. energy: 1.107
local terms energy: -48.567479
where:
bonds (distance) C4'-P energy: -7.202
bonds (distance) P-C4' energy: -18.189
flat angles C4'-P-C4' energy: -3.644
flat angles P-C4'-P energy: -12.353
tors. eta vs tors. theta energy: -7.180
Dist. restrs. and SS energy: 2.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -231.851951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.851951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.127442 (E_RNA)
where:
Base-Base interactions energy: -149.288
where: short stacking energy: -65.414
Base-Backbone interact. energy: -0.723
local terms energy: -83.419278
where:
bonds (distance) C4'-P energy: -17.016
bonds (distance) P-C4' energy: -20.473
flat angles C4'-P-C4' energy: -14.222
flat angles P-C4'-P energy: -12.763
tors. eta vs tors. theta energy: -18.946
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -222.804277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.804277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.674782 (E_RNA)
where:
Base-Base interactions energy: -151.474
where: short stacking energy: -67.551
Base-Backbone interact. energy: -0.505
local terms energy: -71.742380
where:
bonds (distance) C4'-P energy: -13.503
bonds (distance) P-C4' energy: -17.888
flat angles C4'-P-C4' energy: -12.633
flat angles P-C4'-P energy: -11.041
tors. eta vs tors. theta energy: -16.678
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -220.263982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.263982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.509190 (E_RNA)
where:
Base-Base interactions energy: -145.010
where: short stacking energy: -55.276
Base-Backbone interact. energy: -0.973
local terms energy: -74.525803
where:
bonds (distance) C4'-P energy: -12.959
bonds (distance) P-C4' energy: -18.637
flat angles C4'-P-C4' energy: -17.779
flat angles P-C4'-P energy: -12.960
tors. eta vs tors. theta energy: -12.190
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: 4, replica: 8
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -190.636692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.636692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.330268 (E_RNA)
where:
Base-Base interactions energy: -132.360
where: short stacking energy: -50.619
Base-Backbone interact. energy: -1.372
local terms energy: -58.599095
where:
bonds (distance) C4'-P energy: -13.265
bonds (distance) P-C4' energy: -15.666
flat angles C4'-P-C4' energy: -12.007
flat angles P-C4'-P energy: -7.571
tors. eta vs tors. theta energy: -10.091
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -180.785659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.785659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.087575 (E_RNA)
where:
Base-Base interactions energy: -119.218
where: short stacking energy: -39.352
Base-Backbone interact. energy: -0.863
local terms energy: -63.007231
where:
bonds (distance) C4'-P energy: -20.287
bonds (distance) P-C4' energy: -12.169
flat angles C4'-P-C4' energy: -10.643
flat angles P-C4'-P energy: -8.027
tors. eta vs tors. theta energy: -11.881
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -170.561425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.561425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.884900 (E_RNA)
where:
Base-Base interactions energy: -113.456
where: short stacking energy: -45.465
Base-Backbone interact. energy: -1.115
local terms energy: -57.647109
where:
bonds (distance) C4'-P energy: -14.558
bonds (distance) P-C4' energy: -8.779
flat angles C4'-P-C4' energy: -18.743
flat angles P-C4'-P energy: -3.414
tors. eta vs tors. theta energy: -12.151
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -144.514817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.514817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.924503 (E_RNA)
where:
Base-Base interactions energy: -98.934
where: short stacking energy: -34.998
Base-Backbone interact. energy: -0.118
local terms energy: -49.330195
where:
bonds (distance) C4'-P energy: -12.177
bonds (distance) P-C4' energy: -8.219
flat angles C4'-P-C4' energy: -13.959
flat angles P-C4'-P energy: -5.441
tors. eta vs tors. theta energy: -9.533
Dist. restrs. and SS energy: 3.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -128.329128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.329128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.214596 (E_RNA)
where:
Base-Base interactions energy: -89.293
where: short stacking energy: -32.533
Base-Backbone interact. energy: -0.366
local terms energy: -45.555710
where:
bonds (distance) C4'-P energy: -10.464
bonds (distance) P-C4' energy: -12.944
flat angles C4'-P-C4' energy: -8.728
flat angles P-C4'-P energy: -8.568
tors. eta vs tors. theta energy: -4.852
Dist. restrs. and SS energy: 6.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -220.891353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.891353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.256028 (E_RNA)
where:
Base-Base interactions energy: -146.806
where: short stacking energy: -63.422
Base-Backbone interact. energy: -0.462
local terms energy: -76.111695
where:
bonds (distance) C4'-P energy: -16.902
bonds (distance) P-C4' energy: -13.546
flat angles C4'-P-C4' energy: -14.638
flat angles P-C4'-P energy: -13.488
tors. eta vs tors. theta energy: -17.538
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -231.346193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.346193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.420608 (E_RNA)
where:
Base-Base interactions energy: -148.622
where: short stacking energy: -62.983
Base-Backbone interact. energy: -0.485
local terms energy: -82.313815
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -17.052
flat angles P-C4'-P energy: -15.076
tors. eta vs tors. theta energy: -13.348
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: 6
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -209.860916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.860916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.883235 (E_RNA)
where:
Base-Base interactions energy: -139.568
where: short stacking energy: -50.000
Base-Backbone interact. energy: -1.185
local terms energy: -69.186840
where:
bonds (distance) C4'-P energy: -16.081
bonds (distance) P-C4' energy: -14.343
flat angles C4'-P-C4' energy: -17.214
flat angles P-C4'-P energy: -12.322
tors. eta vs tors. theta energy: -9.227
Dist. restrs. and SS energy: 0.022 (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: 8
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -195.974701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.974701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.437813 (E_RNA)
where:
Base-Base interactions energy: -128.990
where: short stacking energy: -49.748
Base-Backbone interact. energy: -1.160
local terms energy: -67.287733
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -15.002
flat angles C4'-P-C4' energy: -15.125
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -9.054
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -184.063170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.063170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.558678 (E_RNA)
where:
Base-Base interactions energy: -122.833
where: short stacking energy: -44.704
Base-Backbone interact. energy: -0.656
local terms energy: -63.069592
where:
bonds (distance) C4'-P energy: -13.164
bonds (distance) P-C4' energy: -10.666
flat angles C4'-P-C4' energy: -17.618
flat angles P-C4'-P energy: -7.354
tors. eta vs tors. theta energy: -14.267
Dist. restrs. and SS energy: 2.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -175.913709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.913709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.227916 (E_RNA)
where:
Base-Base interactions energy: -118.285
where: short stacking energy: -48.964
Base-Backbone interact. energy: -0.184
local terms energy: -63.310799
where:
bonds (distance) C4'-P energy: -14.895
bonds (distance) P-C4' energy: -15.013
flat angles C4'-P-C4' energy: -15.165
flat angles P-C4'-P energy: -4.700
tors. eta vs tors. theta energy: -13.538
Dist. restrs. and SS energy: 3.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -160.874083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.874083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.919364 (E_RNA)
where:
Base-Base interactions energy: -105.011
where: short stacking energy: -37.824
Base-Backbone interact. energy: -0.423
local terms energy: -57.485334
where:
bonds (distance) C4'-P energy: -10.885
bonds (distance) P-C4' energy: -10.825
flat angles C4'-P-C4' energy: -13.713
flat angles P-C4'-P energy: -12.983
tors. eta vs tors. theta energy: -9.080
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -111.138895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.138895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.090992 (E_RNA)
where:
Base-Base interactions energy: -60.671
where: short stacking energy: -22.822
Base-Backbone interact. energy: -0.986
local terms energy: -58.348279
where:
bonds (distance) C4'-P energy: -18.815
bonds (distance) P-C4' energy: -12.868
flat angles C4'-P-C4' energy: -14.585
flat angles P-C4'-P energy: -10.707
tors. eta vs tors. theta energy: -1.374
Dist. restrs. and SS energy: 7.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -217.854957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.854957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.544844 (E_RNA)
where:
Base-Base interactions energy: -144.682
where: short stacking energy: -56.982
Base-Backbone interact. energy: -0.280
local terms energy: -75.029405
where:
bonds (distance) C4'-P energy: -18.058
bonds (distance) P-C4' energy: -13.001
flat angles C4'-P-C4' energy: -16.931
flat angles P-C4'-P energy: -13.010
tors. eta vs tors. theta energy: -14.029
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -211.816706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.816706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.110781 (E_RNA)
where:
Base-Base interactions energy: -139.302
where: short stacking energy: -53.831
Base-Backbone interact. energy: -0.507
local terms energy: -73.890119
where:
bonds (distance) C4'-P energy: -14.055
bonds (distance) P-C4' energy: -16.508
flat angles C4'-P-C4' energy: -17.483
flat angles P-C4'-P energy: -13.767
tors. eta vs tors. theta energy: -12.078
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -199.129985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.129985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.481253 (E_RNA)
where:
Base-Base interactions energy: -140.028
where: short stacking energy: -49.772
Base-Backbone interact. energy: -1.453
local terms energy: -59.365587
where:
bonds (distance) C4'-P energy: -13.892
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -16.619
flat angles P-C4'-P energy: -1.269
tors. eta vs tors. theta energy: -13.683
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -198.998905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.998905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.903925 (E_RNA)
where:
Base-Base interactions energy: -120.899
where: short stacking energy: -49.782
Base-Backbone interact. energy: -0.529
local terms energy: -78.476457
where:
bonds (distance) C4'-P energy: -16.065
bonds (distance) P-C4' energy: -18.498
flat angles C4'-P-C4' energy: -19.102
flat angles P-C4'-P energy: -11.875
tors. eta vs tors. theta energy: -12.936
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -187.373091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.373091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.839474 (E_RNA)
where:
Base-Base interactions energy: -118.837
where: short stacking energy: -47.275
Base-Backbone interact. energy: -0.563
local terms energy: -70.595251
where:
bonds (distance) C4'-P energy: -13.822
bonds (distance) P-C4' energy: -16.079
flat angles C4'-P-C4' energy: -15.231
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -11.884
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -179.644488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.644488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.862643 (E_RNA)
where:
Base-Base interactions energy: -120.706
where: short stacking energy: -49.729
Base-Backbone interact. energy: -1.183
local terms energy: -60.973592
where:
bonds (distance) C4'-P energy: -14.532
bonds (distance) P-C4' energy: -14.435
flat angles C4'-P-C4' energy: -9.248
flat angles P-C4'-P energy: -11.527
tors. eta vs tors. theta energy: -11.232
Dist. restrs. and SS energy: 3.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -135.031503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.031503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.016524 (E_RNA)
where:
Base-Base interactions energy: -84.860
where: short stacking energy: -33.514
Base-Backbone interact. energy: -0.174
local terms energy: -56.982391
where:
bonds (distance) C4'-P energy: -12.053
bonds (distance) P-C4' energy: -15.402
flat angles C4'-P-C4' energy: -16.899
flat angles P-C4'-P energy: -8.782
tors. eta vs tors. theta energy: -3.846
Dist. restrs. and SS energy: 6.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -144.288603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.288603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.840930 (E_RNA)
where:
Base-Base interactions energy: -102.053
where: short stacking energy: -42.041
Base-Backbone interact. energy: -0.696
local terms energy: -45.316051
where:
bonds (distance) C4'-P energy: -7.115
bonds (distance) P-C4' energy: -15.361
flat angles C4'-P-C4' energy: -6.867
flat angles P-C4'-P energy: -6.419
tors. eta vs tors. theta energy: -9.554
Dist. restrs. and SS energy: 3.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -216.554838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.554838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.079264 (E_RNA)
where:
Base-Base interactions energy: -137.071
where: short stacking energy: -50.630
Base-Backbone interact. energy: -0.476
local terms energy: -79.532627
where:
bonds (distance) C4'-P energy: -17.158
bonds (distance) P-C4' energy: -20.641
flat angles C4'-P-C4' energy: -17.586
flat angles P-C4'-P energy: -12.810
tors. eta vs tors. theta energy: -11.338
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: 2, replica: 5
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -210.928263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.928263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.981790 (E_RNA)
where:
Base-Base interactions energy: -138.032
where: short stacking energy: -52.542
Base-Backbone interact. energy: -0.294
local terms energy: -72.656224
where:
bonds (distance) C4'-P energy: -18.221
bonds (distance) P-C4' energy: -16.195
flat angles C4'-P-C4' energy: -11.861
flat angles P-C4'-P energy: -12.354
tors. eta vs tors. theta energy: -14.026
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: 6
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -223.989419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.989419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.329259 (E_RNA)
where:
Base-Base interactions energy: -144.669
where: short stacking energy: -52.742
Base-Backbone interact. energy: -1.339
local terms energy: -78.321039
where:
bonds (distance) C4'-P energy: -18.735
bonds (distance) P-C4' energy: -19.031
flat angles C4'-P-C4' energy: -17.833
flat angles P-C4'-P energy: -9.366
tors. eta vs tors. theta energy: -13.356
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -199.121932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.121932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.363845 (E_RNA)
where:
Base-Base interactions energy: -130.323
where: short stacking energy: -51.543
Base-Backbone interact. energy: -2.704
local terms energy: -66.336804
where:
bonds (distance) C4'-P energy: -14.263
bonds (distance) P-C4' energy: -16.783
flat angles C4'-P-C4' energy: -14.701
flat angles P-C4'-P energy: -7.467
tors. eta vs tors. theta energy: -13.123
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -179.078883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.078883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.412117 (E_RNA)
where:
Base-Base interactions energy: -122.261
where: short stacking energy: -50.110
Base-Backbone interact. energy: -0.051
local terms energy: -59.279910
where:
bonds (distance) C4'-P energy: -16.231
bonds (distance) P-C4' energy: -11.907
flat angles C4'-P-C4' energy: -12.896
flat angles P-C4'-P energy: -8.881
tors. eta vs tors. theta energy: -9.366
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -181.008180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.008180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.561799 (E_RNA)
where:
Base-Base interactions energy: -107.760
where: short stacking energy: -38.940
Base-Backbone interact. energy: -1.020
local terms energy: -76.591893
where:
bonds (distance) C4'-P energy: -17.350
bonds (distance) P-C4' energy: -17.754
flat angles C4'-P-C4' energy: -10.931
flat angles P-C4'-P energy: -15.480
tors. eta vs tors. theta energy: -15.077
Dist. restrs. and SS energy: 3.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -171.877041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.877041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.267476 (E_RNA)
where:
Base-Base interactions energy: -110.926
where: short stacking energy: -45.044
Base-Backbone interact. energy: -0.313
local terms energy: -66.725470
where:
bonds (distance) C4'-P energy: -15.536
bonds (distance) P-C4' energy: -15.130
flat angles C4'-P-C4' energy: -16.885
flat angles P-C4'-P energy: -9.768
tors. eta vs tors. theta energy: -9.406
Dist. restrs. and SS energy: 5.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -118.178702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.178702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.879298 (E_RNA)
where:
Base-Base interactions energy: -68.509
where: short stacking energy: -23.135
Base-Backbone interact. energy: -0.204
local terms energy: -52.166868
where:
bonds (distance) C4'-P energy: -9.533
bonds (distance) P-C4' energy: -10.523
flat angles C4'-P-C4' energy: -15.590
flat angles P-C4'-P energy: -7.002
tors. eta vs tors. theta energy: -9.518
Dist. restrs. and SS energy: 2.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -220.219385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.219385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.655288 (E_RNA)
where:
Base-Base interactions energy: -141.026
where: short stacking energy: -59.059
Base-Backbone interact. energy: -0.561
local terms energy: -79.068577
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -18.349
flat angles C4'-P-C4' energy: -16.922
flat angles P-C4'-P energy: -8.692
tors. eta vs tors. theta energy: -17.429
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: 1
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -225.354704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.354704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.525417 (E_RNA)
where:
Base-Base interactions energy: -145.896
where: short stacking energy: -63.225
Base-Backbone interact. energy: 0.049
local terms energy: -80.045572
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -16.509
flat angles C4'-P-C4' energy: -18.312
flat angles P-C4'-P energy: -11.641
tors. eta vs tors. theta energy: -17.344
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -219.975055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.975055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.031924 (E_RNA)
where:
Base-Base interactions energy: -148.657
where: short stacking energy: -55.489
Base-Backbone interact. energy: -1.523
local terms energy: -69.970889
where:
bonds (distance) C4'-P energy: -15.801
bonds (distance) P-C4' energy: -17.699
flat angles C4'-P-C4' energy: -12.347
flat angles P-C4'-P energy: -10.945
tors. eta vs tors. theta energy: -13.179
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -192.585314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.585314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.225850 (E_RNA)
where:
Base-Base interactions energy: -115.815
where: short stacking energy: -41.248
Base-Backbone interact. energy: -1.268
local terms energy: -76.142663
where:
bonds (distance) C4'-P energy: -13.686
bonds (distance) P-C4' energy: -18.457
flat angles C4'-P-C4' energy: -19.310
flat angles P-C4'-P energy: -13.122
tors. eta vs tors. theta energy: -11.568
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: 5, replica: 7
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -188.085941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.085941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.440044 (E_RNA)
where:
Base-Base interactions energy: -133.874
where: short stacking energy: -43.655
Base-Backbone interact. energy: -0.167
local terms energy: -54.399363
where:
bonds (distance) C4'-P energy: -15.726
bonds (distance) P-C4' energy: -8.757
flat angles C4'-P-C4' energy: -8.803
flat angles P-C4'-P energy: -11.117
tors. eta vs tors. theta energy: -9.996
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -176.347516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.347516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.240928 (E_RNA)
where:
Base-Base interactions energy: -120.645
where: short stacking energy: -38.794
Base-Backbone interact. energy: 1.366
local terms energy: -58.988938
where:
bonds (distance) C4'-P energy: -16.451
bonds (distance) P-C4' energy: -16.796
flat angles C4'-P-C4' energy: -13.760
flat angles P-C4'-P energy: -3.090
tors. eta vs tors. theta energy: -8.892
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -133.498950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.498950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.450818 (E_RNA)
where:
Base-Base interactions energy: -90.722
where: short stacking energy: -28.714
Base-Backbone interact. energy: -0.347
local terms energy: -45.381133
where:
bonds (distance) C4'-P energy: -13.477
bonds (distance) P-C4' energy: -19.505
flat angles C4'-P-C4' energy: -2.534
flat angles P-C4'-P energy: -4.375
tors. eta vs tors. theta energy: -5.489
Dist. restrs. and SS energy: 2.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -107.217861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.217861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.529590 (E_RNA)
where:
Base-Base interactions energy: -55.920
where: short stacking energy: -14.605
Base-Backbone interact. energy: -0.434
local terms energy: -58.310665
where:
bonds (distance) C4'-P energy: -12.802
bonds (distance) P-C4' energy: -16.294
flat angles C4'-P-C4' energy: -13.490
flat angles P-C4'-P energy: -9.219
tors. eta vs tors. theta energy: -6.505
Dist. restrs. and SS energy: 7.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -223.202805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.202805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.499423 (E_RNA)
where:
Base-Base interactions energy: -154.978
where: short stacking energy: -63.653
Base-Backbone interact. energy: -0.582
local terms energy: -67.940113
where:
bonds (distance) C4'-P energy: -15.293
bonds (distance) P-C4' energy: -14.605
flat angles C4'-P-C4' energy: -11.165
flat angles P-C4'-P energy: -9.888
tors. eta vs tors. theta energy: -16.990
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -222.063164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.063164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.432108 (E_RNA)
where:
Base-Base interactions energy: -139.867
where: short stacking energy: -60.038
Base-Backbone interact. energy: -0.242
local terms energy: -82.743496
where:
bonds (distance) C4'-P energy: -15.416
bonds (distance) P-C4' energy: -19.695
flat angles C4'-P-C4' energy: -19.438
flat angles P-C4'-P energy: -11.869
tors. eta vs tors. theta energy: -16.327
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -206.375976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.375976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.553708 (E_RNA)
where:
Base-Base interactions energy: -133.542
where: short stacking energy: -50.283
Base-Backbone interact. energy: -0.855
local terms energy: -74.105454
where:
bonds (distance) C4'-P energy: -13.114
bonds (distance) P-C4' energy: -20.548
flat angles C4'-P-C4' energy: -15.758
flat angles P-C4'-P energy: -11.276
tors. eta vs tors. theta energy: -13.410
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -194.169372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.169372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.244118 (E_RNA)
where:
Base-Base interactions energy: -133.679
where: short stacking energy: -49.141
Base-Backbone interact. energy: -0.787
local terms energy: -61.589823
where:
bonds (distance) C4'-P energy: -15.728
bonds (distance) P-C4' energy: -15.258
flat angles C4'-P-C4' energy: -9.395
flat angles P-C4'-P energy: -9.194
tors. eta vs tors. theta energy: -12.015
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -174.014342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.014342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.965969 (E_RNA)
where:
Base-Base interactions energy: -118.418
where: short stacking energy: -38.284
Base-Backbone interact. energy: -1.080
local terms energy: -56.467484
where:
bonds (distance) C4'-P energy: -6.659
bonds (distance) P-C4' energy: -13.103
flat angles C4'-P-C4' energy: -18.240
flat angles P-C4'-P energy: -8.104
tors. eta vs tors. theta energy: -10.361
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -181.144247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.144247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.761726 (E_RNA)
where:
Base-Base interactions energy: -112.055
where: short stacking energy: -46.468
Base-Backbone interact. energy: -0.004
local terms energy: -71.703527
where:
bonds (distance) C4'-P energy: -16.860
bonds (distance) P-C4' energy: -18.630
flat angles C4'-P-C4' energy: -15.103
flat angles P-C4'-P energy: -7.493
tors. eta vs tors. theta energy: -13.618
Dist. restrs. and SS energy: 2.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -152.713185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.713185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.542634 (E_RNA)
where:
Base-Base interactions energy: -104.443
where: short stacking energy: -38.658
Base-Backbone interact. energy: -0.271
local terms energy: -52.828504
where:
bonds (distance) C4'-P energy: -12.551
bonds (distance) P-C4' energy: -15.854
flat angles C4'-P-C4' energy: -9.529
flat angles P-C4'-P energy: -6.439
tors. eta vs tors. theta energy: -8.455
Dist. restrs. and SS energy: 4.829 (S_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: -89.458949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.458949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.617795 (E_RNA)
where:
Base-Base interactions energy: -50.396
where: short stacking energy: -19.049
Base-Backbone interact. energy: -0.403
local terms energy: -49.818830
where:
bonds (distance) C4'-P energy: -14.789
bonds (distance) P-C4' energy: -15.692
flat angles C4'-P-C4' energy: -12.393
flat angles P-C4'-P energy: -6.057
tors. eta vs tors. theta energy: -0.887
Dist. restrs. and SS energy: 11.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -225.104108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.104108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.257826 (E_RNA)
where:
Base-Base interactions energy: -147.572
where: short stacking energy: -59.893
Base-Backbone interact. energy: 1.217
local terms energy: -78.909193
where:
bonds (distance) C4'-P energy: -11.942
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -17.895
flat angles P-C4'-P energy: -11.691
tors. eta vs tors. theta energy: -19.707
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -223.756755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.756755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.796743 (E_RNA)
where:
Base-Base interactions energy: -146.237
where: short stacking energy: -54.824
Base-Backbone interact. energy: -0.191
local terms energy: -77.368990
where:
bonds (distance) C4'-P energy: -16.536
bonds (distance) P-C4' energy: -16.826
flat angles C4'-P-C4' energy: -18.245
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -14.462
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: 6
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -195.978251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.978251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.354852 (E_RNA)
where:
Base-Base interactions energy: -127.141
where: short stacking energy: -47.318
Base-Backbone interact. energy: -0.551
local terms energy: -71.149435
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -18.044
flat angles C4'-P-C4' energy: -16.970
flat angles P-C4'-P energy: -10.247
tors. eta vs tors. theta energy: -10.540
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -200.745793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.745793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.134288 (E_RNA)
where:
Base-Base interactions energy: -126.757
where: short stacking energy: -46.406
Base-Backbone interact. energy: -1.705
local terms energy: -73.576988
where:
bonds (distance) C4'-P energy: -15.685
bonds (distance) P-C4' energy: -21.331
flat angles C4'-P-C4' energy: -15.316
flat angles P-C4'-P energy: -9.690
tors. eta vs tors. theta energy: -11.556
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -157.583222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.583222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.247123 (E_RNA)
where:
Base-Base interactions energy: -96.622
where: short stacking energy: -35.898
Base-Backbone interact. energy: -0.068
local terms energy: -66.302134
where:
bonds (distance) C4'-P energy: -14.841
bonds (distance) P-C4' energy: -17.391
flat angles C4'-P-C4' energy: -14.216
flat angles P-C4'-P energy: -6.101
tors. eta vs tors. theta energy: -13.753
Dist. restrs. and SS energy: 4.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -172.084370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.084370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.135005 (E_RNA)
where:
Base-Base interactions energy: -109.866
where: short stacking energy: -25.928
Base-Backbone interact. energy: 1.213
local terms energy: -64.482080
where:
bonds (distance) C4'-P energy: -15.464
bonds (distance) P-C4' energy: -20.405
flat angles C4'-P-C4' energy: -8.782
flat angles P-C4'-P energy: -11.387
tors. eta vs tors. theta energy: -8.445
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -153.899782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.899782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.198082 (E_RNA)
where:
Base-Base interactions energy: -109.860
where: short stacking energy: -34.798
Base-Backbone interact. energy: 0.735
local terms energy: -47.073310
where:
bonds (distance) C4'-P energy: -5.210
bonds (distance) P-C4' energy: -10.076
flat angles C4'-P-C4' energy: -13.724
flat angles P-C4'-P energy: -10.641
tors. eta vs tors. theta energy: -7.421
Dist. restrs. and SS energy: 2.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -131.512719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.512719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.483141 (E_RNA)
where:
Base-Base interactions energy: -85.966
where: short stacking energy: -30.469
Base-Backbone interact. energy: -0.719
local terms energy: -47.071192
where:
bonds (distance) C4'-P energy: -13.506
bonds (distance) P-C4' energy: -17.257
flat angles C4'-P-C4' energy: -11.791
flat angles P-C4'-P energy: -3.728
tors. eta vs tors. theta energy: -0.789
Dist. restrs. and SS energy: 1.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -225.696507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.696507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.976030 (E_RNA)
where:
Base-Base interactions energy: -149.137
where: short stacking energy: -63.879
Base-Backbone interact. energy: 0.111
local terms energy: -77.071035
where:
bonds (distance) C4'-P energy: -14.235
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -14.098
flat angles P-C4'-P energy: -12.524
tors. eta vs tors. theta energy: -16.224
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -229.510141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.510141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.837287 (E_RNA)
where:
Base-Base interactions energy: -151.431
where: short stacking energy: -58.639
Base-Backbone interact. energy: -0.449
local terms energy: -78.174131
where:
bonds (distance) C4'-P energy: -12.860
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -17.814
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -14.711
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -204.523412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.523412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.662752 (E_RNA)
where:
Base-Base interactions energy: -129.427
where: short stacking energy: -47.983
Base-Backbone interact. energy: -1.350
local terms energy: -75.546564
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -16.723
flat angles C4'-P-C4' energy: -15.912
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -13.463
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -203.868164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.868164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.193359 (E_RNA)
where:
Base-Base interactions energy: -133.734
where: short stacking energy: -50.322
Base-Backbone interact. energy: -1.051
local terms energy: -72.736011
where:
bonds (distance) C4'-P energy: -16.566
bonds (distance) P-C4' energy: -14.076
flat angles C4'-P-C4' energy: -17.304
flat angles P-C4'-P energy: -9.719
tors. eta vs tors. theta energy: -15.072
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.328 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -180.540536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.540536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.442608 (E_RNA)
where:
Base-Base interactions energy: -112.448
where: short stacking energy: -48.208
Base-Backbone interact. energy: -0.155
local terms energy: -70.839904
where:
bonds (distance) C4'-P energy: -14.028
bonds (distance) P-C4' energy: -13.012
flat angles C4'-P-C4' energy: -18.501
flat angles P-C4'-P energy: -9.882
tors. eta vs tors. theta energy: -15.417
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: 6, replica: 2
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -160.344626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.344626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.693224 (E_RNA)
where:
Base-Base interactions energy: -113.087
where: short stacking energy: -37.839
Base-Backbone interact. energy: -0.392
local terms energy: -49.214707
where:
bonds (distance) C4'-P energy: -8.824
bonds (distance) P-C4' energy: -9.812
flat angles C4'-P-C4' energy: -13.788
flat angles P-C4'-P energy: -9.067
tors. eta vs tors. theta energy: -7.723
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: 8
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -169.899087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.899087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.977403 (E_RNA)
where:
Base-Base interactions energy: -112.602
where: short stacking energy: -45.138
Base-Backbone interact. energy: 1.326
local terms energy: -59.701072
where:
bonds (distance) C4'-P energy: -16.063
bonds (distance) P-C4' energy: -12.645
flat angles C4'-P-C4' energy: -16.273
flat angles P-C4'-P energy: -6.317
tors. eta vs tors. theta energy: -8.403
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: 8, replica: 3
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -140.703789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.703789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.144374 (E_RNA)
where:
Base-Base interactions energy: -92.227
where: short stacking energy: -32.408
Base-Backbone interact. energy: -0.709
local terms energy: -50.209150
where:
bonds (distance) C4'-P energy: -9.062
bonds (distance) P-C4' energy: -19.873
flat angles C4'-P-C4' energy: -12.500
flat angles P-C4'-P energy: -5.261
tors. eta vs tors. theta energy: -3.513
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -237.720896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.720896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.754456 (E_RNA)
where:
Base-Base interactions energy: -154.681
where: short stacking energy: -59.510
Base-Backbone interact. energy: -0.271
local terms energy: -83.025236
where:
bonds (distance) C4'-P energy: -16.308
bonds (distance) P-C4' energy: -19.020
flat angles C4'-P-C4' energy: -17.612
flat angles P-C4'-P energy: -11.109
tors. eta vs tors. theta energy: -18.977
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -216.301549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.301549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.526777 (E_RNA)
where:
Base-Base interactions energy: -140.988
where: short stacking energy: -59.328
Base-Backbone interact. energy: -0.587
local terms energy: -74.951363
where:
bonds (distance) C4'-P energy: -16.607
bonds (distance) P-C4' energy: -19.771
flat angles C4'-P-C4' energy: -14.995
flat angles P-C4'-P energy: -9.058
tors. eta vs tors. theta energy: -14.519
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: 3, replica: 7
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -211.909948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.909948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.992673 (E_RNA)
where:
Base-Base interactions energy: -139.167
where: short stacking energy: -55.717
Base-Backbone interact. energy: -0.762
local terms energy: -72.079880
where:
bonds (distance) C4'-P energy: -15.528
bonds (distance) P-C4' energy: -16.242
flat angles C4'-P-C4' energy: -17.319
flat angles P-C4'-P energy: -10.213
tors. eta vs tors. theta energy: -12.778
Dist. restrs. and SS energy: 0.083 (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: 6
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -185.201064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.201064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.760372 (E_RNA)
where:
Base-Base interactions energy: -121.120
where: short stacking energy: -47.721
Base-Backbone interact. energy: 2.374
local terms energy: -72.014337
where:
bonds (distance) C4'-P energy: -17.258
bonds (distance) P-C4' energy: -16.059
flat angles C4'-P-C4' energy: -12.211
flat angles P-C4'-P energy: -13.434
tors. eta vs tors. theta energy: -13.052
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: 5, replica: 4
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -180.240145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.240145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.035551 (E_RNA)
where:
Base-Base interactions energy: -121.616
where: short stacking energy: -51.671
Base-Backbone interact. energy: -0.347
local terms energy: -59.535049
where:
bonds (distance) C4'-P energy: -13.686
bonds (distance) P-C4' energy: -15.610
flat angles C4'-P-C4' energy: -11.059
flat angles P-C4'-P energy: -4.926
tors. eta vs tors. theta energy: -14.254
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -159.520287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.520287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.605445 (E_RNA)
where:
Base-Base interactions energy: -95.761
where: short stacking energy: -39.240
Base-Backbone interact. energy: -0.030
local terms energy: -68.704357
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -14.142
flat angles C4'-P-C4' energy: -17.425
flat angles P-C4'-P energy: -12.391
tors. eta vs tors. theta energy: -10.663
Dist. restrs. and SS energy: 4.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -135.038122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.038122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.075603 (E_RNA)
where:
Base-Base interactions energy: -82.128
where: short stacking energy: -27.049
Base-Backbone interact. energy: -0.599
local terms energy: -57.348320
where:
bonds (distance) C4'-P energy: -18.118
bonds (distance) P-C4' energy: -17.646
flat angles C4'-P-C4' energy: -10.408
flat angles P-C4'-P energy: -4.665
tors. eta vs tors. theta energy: -6.512
Dist. restrs. and SS energy: 5.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -150.044408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.044408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.432926 (E_RNA)
where:
Base-Base interactions energy: -92.841
where: short stacking energy: -30.058
Base-Backbone interact. energy: -0.600
local terms energy: -61.992506
where:
bonds (distance) C4'-P energy: -15.477
bonds (distance) P-C4' energy: -17.551
flat angles C4'-P-C4' energy: -11.808
flat angles P-C4'-P energy: -7.382
tors. eta vs tors. theta energy: -9.775
Dist. restrs. and SS energy: 5.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -232.561660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.561660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.869649 (E_RNA)
where:
Base-Base interactions energy: -151.601
where: short stacking energy: -57.677
Base-Backbone interact. energy: -0.298
local terms energy: -80.970633
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -18.260
flat angles C4'-P-C4' energy: -16.188
flat angles P-C4'-P energy: -13.500
tors. eta vs tors. theta energy: -16.970
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: 389
Temperature: 0.964286
Total energy: -209.681007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.681007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.925623 (E_RNA)
where:
Base-Base interactions energy: -137.894
where: short stacking energy: -57.752
Base-Backbone interact. energy: -0.552
local terms energy: -71.604088
where:
bonds (distance) C4'-P energy: -16.284
bonds (distance) P-C4' energy: -14.566
flat angles C4'-P-C4' energy: -12.643
flat angles P-C4'-P energy: -10.109
tors. eta vs tors. theta energy: -18.002
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -210.940838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.940838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.568795 (E_RNA)
where:
Base-Base interactions energy: -140.329
where: short stacking energy: -52.042
Base-Backbone interact. energy: 0.058
local terms energy: -71.345476
where:
bonds (distance) C4'-P energy: -13.961
bonds (distance) P-C4' energy: -16.641
flat angles C4'-P-C4' energy: -13.940
flat angles P-C4'-P energy: -10.148
tors. eta vs tors. theta energy: -16.655
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -188.226262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.226262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.667648 (E_RNA)
where:
Base-Base interactions energy: -128.386
where: short stacking energy: -47.185
Base-Backbone interact. energy: -0.047
local terms energy: -61.234775
where:
bonds (distance) C4'-P energy: -17.668
bonds (distance) P-C4' energy: -12.591
flat angles C4'-P-C4' energy: -9.719
flat angles P-C4'-P energy: -9.425
tors. eta vs tors. theta energy: -11.832
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: 5, replica: 6
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -174.188942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.188942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.092039 (E_RNA)
where:
Base-Base interactions energy: -111.334
where: short stacking energy: -46.338
Base-Backbone interact. energy: -1.349
local terms energy: -64.408531
where:
bonds (distance) C4'-P energy: -14.337
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -15.082
flat angles P-C4'-P energy: -5.522
tors. eta vs tors. theta energy: -10.895
Dist. restrs. and SS energy: 2.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -155.360422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.360422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.358642 (E_RNA)
where:
Base-Base interactions energy: -90.757
where: short stacking energy: -35.867
Base-Backbone interact. energy: -0.121
local terms energy: -67.755341
where:
bonds (distance) C4'-P energy: -19.588
bonds (distance) P-C4' energy: -17.116
flat angles C4'-P-C4' energy: -12.357
flat angles P-C4'-P energy: -10.405
tors. eta vs tors. theta energy: -8.288
Dist. restrs. and SS energy: 2.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -125.607702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.607702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.005582 (E_RNA)
where:
Base-Base interactions energy: -91.104
where: short stacking energy: -27.837
Base-Backbone interact. energy: -0.700
local terms energy: -42.202090
where:
bonds (distance) C4'-P energy: -10.067
bonds (distance) P-C4' energy: -16.878
flat angles C4'-P-C4' energy: -7.057
flat angles P-C4'-P energy: -2.050
tors. eta vs tors. theta energy: -6.151
Dist. restrs. and SS energy: 8.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -137.536071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.536071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.656633 (E_RNA)
where:
Base-Base interactions energy: -81.436
where: short stacking energy: -21.627
Base-Backbone interact. energy: -1.459
local terms energy: -55.760837
where:
bonds (distance) C4'-P energy: -17.775
bonds (distance) P-C4' energy: -14.906
flat angles C4'-P-C4' energy: -11.070
flat angles P-C4'-P energy: -7.650
tors. eta vs tors. theta energy: -4.360
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -220.748976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.748976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.982580 (E_RNA)
where:
Base-Base interactions energy: -138.429
where: short stacking energy: -58.783
Base-Backbone interact. energy: -1.320
local terms energy: -81.784257
where:
bonds (distance) C4'-P energy: -20.367
bonds (distance) P-C4' energy: -17.513
flat angles C4'-P-C4' energy: -16.953
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -14.581
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -230.132607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.132607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.292032 (E_RNA)
where:
Base-Base interactions energy: -150.191
where: short stacking energy: -59.854
Base-Backbone interact. energy: -0.252
local terms energy: -80.748669
where:
bonds (distance) C4'-P energy: -18.616
bonds (distance) P-C4' energy: -15.037
flat angles C4'-P-C4' energy: -14.209
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -20.014
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -212.768890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.768890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.867997 (E_RNA)
where:
Base-Base interactions energy: -137.864
where: short stacking energy: -52.355
Base-Backbone interact. energy: -0.527
local terms energy: -75.509755
where:
bonds (distance) C4'-P energy: -16.611
bonds (distance) P-C4' energy: -17.438
flat angles C4'-P-C4' energy: -10.559
flat angles P-C4'-P energy: -16.188
tors. eta vs tors. theta energy: -14.713
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -187.709197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.709197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.772113 (E_RNA)
where:
Base-Base interactions energy: -129.300
where: short stacking energy: -53.400
Base-Backbone interact. energy: -0.097
local terms energy: -60.374235
where:
bonds (distance) C4'-P energy: -11.619
bonds (distance) P-C4' energy: -15.305
flat angles C4'-P-C4' energy: -13.244
flat angles P-C4'-P energy: -7.300
tors. eta vs tors. theta energy: -12.906
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -176.391033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.391033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.868887 (E_RNA)
where:
Base-Base interactions energy: -112.125
where: short stacking energy: -40.865
Base-Backbone interact. energy: -1.247
local terms energy: -66.496667
where:
bonds (distance) C4'-P energy: -16.878
bonds (distance) P-C4' energy: -14.535
flat angles C4'-P-C4' energy: -16.313
flat angles P-C4'-P energy: -7.477
tors. eta vs tors. theta energy: -11.294
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -150.500953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.500953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.269427 (E_RNA)
where:
Base-Base interactions energy: -91.135
where: short stacking energy: -32.976
Base-Backbone interact. energy: -0.187
local terms energy: -61.946926
where:
bonds (distance) C4'-P energy: -17.174
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -14.450
flat angles P-C4'-P energy: -5.139
tors. eta vs tors. theta energy: -5.462
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: 8
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -157.512664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.512664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.891836 (E_RNA)
where:
Base-Base interactions energy: -98.923
where: short stacking energy: -36.381
Base-Backbone interact. energy: -1.519
local terms energy: -60.608399
where:
bonds (distance) C4'-P energy: -16.835
bonds (distance) P-C4' energy: -16.982
flat angles C4'-P-C4' energy: -11.571
flat angles P-C4'-P energy: -7.545
tors. eta vs tors. theta energy: -7.676
Dist. restrs. and SS energy: 3.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -106.198287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.198287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.781706 (E_RNA)
where:
Base-Base interactions energy: -64.446
where: short stacking energy: -25.300
Base-Backbone interact. energy: -0.935
local terms energy: -46.400485
where:
bonds (distance) C4'-P energy: -12.799
bonds (distance) P-C4' energy: -12.422
flat angles C4'-P-C4' energy: -14.214
flat angles P-C4'-P energy: -2.943
tors. eta vs tors. theta energy: -4.024
Dist. restrs. and SS energy: 5.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -206.146027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.146027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.246164 (E_RNA)
where:
Base-Base interactions energy: -136.146
where: short stacking energy: -47.205
Base-Backbone interact. energy: -0.620
local terms energy: -69.935481
where:
bonds (distance) C4'-P energy: -12.787
bonds (distance) P-C4' energy: -19.831
flat angles C4'-P-C4' energy: -12.105
flat angles P-C4'-P energy: -13.566
tors. eta vs tors. theta energy: -11.646
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -232.832096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.832096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.856305 (E_RNA)
where:
Base-Base interactions energy: -148.988
where: short stacking energy: -67.601
Base-Backbone interact. energy: -0.287
local terms energy: -83.580701
where:
bonds (distance) C4'-P energy: -11.288
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -19.981
flat angles P-C4'-P energy: -12.602
tors. eta vs tors. theta energy: -21.945
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: 3, replica: 5
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -205.316629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.316629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.905783 (E_RNA)
where:
Base-Base interactions energy: -139.628
where: short stacking energy: -54.705
Base-Backbone interact. energy: -0.607
local terms energy: -66.632921
where:
bonds (distance) C4'-P energy: -14.057
bonds (distance) P-C4' energy: -13.123
flat angles C4'-P-C4' energy: -13.066
flat angles P-C4'-P energy: -12.909
tors. eta vs tors. theta energy: -13.478
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -182.109471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.109471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.314134 (E_RNA)
where:
Base-Base interactions energy: -106.209
where: short stacking energy: -33.338
Base-Backbone interact. energy: -0.670
local terms energy: -76.434191
where:
bonds (distance) C4'-P energy: -15.209
bonds (distance) P-C4' energy: -18.527
flat angles C4'-P-C4' energy: -17.223
flat angles P-C4'-P energy: -13.915
tors. eta vs tors. theta energy: -11.560
Dist. restrs. and SS energy: 1.205 (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: 4
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -171.675520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.675520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.151953 (E_RNA)
where:
Base-Base interactions energy: -104.480
where: short stacking energy: -36.312
Base-Backbone interact. energy: -0.076
local terms energy: -68.698200
where:
bonds (distance) C4'-P energy: -18.711
bonds (distance) P-C4' energy: -18.879
flat angles C4'-P-C4' energy: -14.956
flat angles P-C4'-P energy: -4.828
tors. eta vs tors. theta energy: -11.325
Dist. restrs. and SS energy: 1.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -155.316942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.316942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.486946 (E_RNA)
where:
Base-Base interactions energy: -100.293
where: short stacking energy: -37.433
Base-Backbone interact. energy: -0.431
local terms energy: -56.762466
where:
bonds (distance) C4'-P energy: -9.650
bonds (distance) P-C4' energy: -17.213
flat angles C4'-P-C4' energy: -14.367
flat angles P-C4'-P energy: -8.664
tors. eta vs tors. theta energy: -6.869
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -137.018176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.018176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.517983 (E_RNA)
where:
Base-Base interactions energy: -77.800
where: short stacking energy: -37.040
Base-Backbone interact. energy: 0.576
local terms energy: -68.293797
where:
bonds (distance) C4'-P energy: -18.284
bonds (distance) P-C4' energy: -16.950
flat angles C4'-P-C4' energy: -14.350
flat angles P-C4'-P energy: -10.580
tors. eta vs tors. theta energy: -8.130
Dist. restrs. and SS energy: 8.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -115.241289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.241289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.889717 (E_RNA)
where:
Base-Base interactions energy: -66.482
where: short stacking energy: -29.425
Base-Backbone interact. energy: -1.473
local terms energy: -54.934834
where:
bonds (distance) C4'-P energy: -15.563
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -10.504
flat angles P-C4'-P energy: -12.671
tors. eta vs tors. theta energy: 2.489
Dist. restrs. and SS energy: 7.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -235.268591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.268591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.519179 (E_RNA)
where:
Base-Base interactions energy: -160.601
where: short stacking energy: -70.776
Base-Backbone interact. energy: -0.258
local terms energy: -74.659972
where:
bonds (distance) C4'-P energy: -14.902
bonds (distance) P-C4' energy: -18.607
flat angles C4'-P-C4' energy: -12.023
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -17.844
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -209.398309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.398309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.563289 (E_RNA)
where:
Base-Base interactions energy: -137.023
where: short stacking energy: -54.039
Base-Backbone interact. energy: 2.307
local terms energy: -76.468095
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -17.898
flat angles C4'-P-C4' energy: -17.348
flat angles P-C4'-P energy: -11.484
tors. eta vs tors. theta energy: -13.255
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -208.110372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.110372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.122948 (E_RNA)
where:
Base-Base interactions energy: -135.430
where: short stacking energy: -54.592
Base-Backbone interact. energy: -0.916
local terms energy: -71.776933
where:
bonds (distance) C4'-P energy: -14.966
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -15.668
flat angles P-C4'-P energy: -11.051
tors. eta vs tors. theta energy: -11.227
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: 4, replica: 6
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -191.536052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.536052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.711094 (E_RNA)
where:
Base-Base interactions energy: -125.707
where: short stacking energy: -49.894
Base-Backbone interact. energy: -0.685
local terms energy: -67.453686
where:
bonds (distance) C4'-P energy: -12.857
bonds (distance) P-C4' energy: -17.460
flat angles C4'-P-C4' energy: -14.116
flat angles P-C4'-P energy: -11.163
tors. eta vs tors. theta energy: -11.858
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -174.585170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.585170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.813443 (E_RNA)
where:
Base-Base interactions energy: -109.019
where: short stacking energy: -46.158
Base-Backbone interact. energy: -0.297
local terms energy: -67.260105
where:
bonds (distance) C4'-P energy: -10.812
bonds (distance) P-C4' energy: -18.439
flat angles C4'-P-C4' energy: -10.935
flat angles P-C4'-P energy: -13.991
tors. eta vs tors. theta energy: -13.084
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -136.945507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.945507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.094282 (E_RNA)
where:
Base-Base interactions energy: -86.640
where: short stacking energy: -30.582
Base-Backbone interact. energy: -0.145
local terms energy: -60.309800
where:
bonds (distance) C4'-P energy: -17.750
bonds (distance) P-C4' energy: -17.105
flat angles C4'-P-C4' energy: -11.710
flat angles P-C4'-P energy: -5.983
tors. eta vs tors. theta energy: -7.762
Dist. restrs. and SS energy: 10.149 (S_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: -122.405625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.405625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.596469 (E_RNA)
where:
Base-Base interactions energy: -84.360
where: short stacking energy: -24.798
Base-Backbone interact. energy: 0.065
local terms energy: -42.301622
where:
bonds (distance) C4'-P energy: -14.062
bonds (distance) P-C4' energy: -13.901
flat angles C4'-P-C4' energy: -8.356
flat angles P-C4'-P energy: -9.199
tors. eta vs tors. theta energy: 3.216
Dist. restrs. and SS energy: 4.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -133.594224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.594224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.283621 (E_RNA)
where:
Base-Base interactions energy: -88.706
where: short stacking energy: -36.855
Base-Backbone interact. energy: -0.426
local terms energy: -48.231843
where:
bonds (distance) C4'-P energy: -13.301
bonds (distance) P-C4' energy: -11.935
flat angles C4'-P-C4' energy: -12.422
flat angles P-C4'-P energy: -8.623
tors. eta vs tors. theta energy: -1.951
Dist. restrs. and SS energy: 3.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -234.921765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.921765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.227114 (E_RNA)
where:
Base-Base interactions energy: -151.358
where: short stacking energy: -64.677
Base-Backbone interact. energy: -0.274
local terms energy: -83.595291
where:
bonds (distance) C4'-P energy: -15.229
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -17.975
flat angles P-C4'-P energy: -11.121
tors. eta vs tors. theta energy: -20.685
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -214.946322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.946322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.270088 (E_RNA)
where:
Base-Base interactions energy: -139.245
where: short stacking energy: -55.584
Base-Backbone interact. energy: -0.250
local terms energy: -75.775292
where:
bonds (distance) C4'-P energy: -13.369
bonds (distance) P-C4' energy: -21.980
flat angles C4'-P-C4' energy: -15.281
flat angles P-C4'-P energy: -12.152
tors. eta vs tors. theta energy: -12.995
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -197.308982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.308982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.706856 (E_RNA)
where:
Base-Base interactions energy: -131.101
where: short stacking energy: -49.945
Base-Backbone interact. energy: -0.891
local terms energy: -66.403193
where:
bonds (distance) C4'-P energy: -14.309
bonds (distance) P-C4' energy: -16.982
flat angles C4'-P-C4' energy: -15.251
flat angles P-C4'-P energy: -7.129
tors. eta vs tors. theta energy: -12.732
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -186.231491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.231491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.487169 (E_RNA)
where:
Base-Base interactions energy: -119.781
where: short stacking energy: -39.113
Base-Backbone interact. energy: 0.739
local terms energy: -67.444954
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -16.628
flat angles C4'-P-C4' energy: -14.171
flat angles P-C4'-P energy: -10.154
tors. eta vs tors. theta energy: -8.899
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -178.599214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.599214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.408945 (E_RNA)
where:
Base-Base interactions energy: -111.394
where: short stacking energy: -56.708
Base-Backbone interact. energy: -0.330
local terms energy: -70.392351
where:
bonds (distance) C4'-P energy: -19.270
bonds (distance) P-C4' energy: -15.069
flat angles C4'-P-C4' energy: -14.990
flat angles P-C4'-P energy: -8.574
tors. eta vs tors. theta energy: -12.490
Dist. restrs. and SS energy: 2.810 (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: 8
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -136.624791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.624791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.235020 (E_RNA)
where:
Base-Base interactions energy: -83.645
where: short stacking energy: -29.198
Base-Backbone interact. energy: -0.716
local terms energy: -57.874792
where:
bonds (distance) C4'-P energy: -10.061
bonds (distance) P-C4' energy: -19.317
flat angles C4'-P-C4' energy: -11.650
flat angles P-C4'-P energy: -10.297
tors. eta vs tors. theta energy: -6.550
Dist. restrs. and SS energy: 5.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -119.718475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.718475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.792031 (E_RNA)
where:
Base-Base interactions energy: -72.150
where: short stacking energy: -27.164
Base-Backbone interact. energy: -0.256
local terms energy: -58.386907
where:
bonds (distance) C4'-P energy: -10.814
bonds (distance) P-C4' energy: -15.091
flat angles C4'-P-C4' energy: -16.166
flat angles P-C4'-P energy: -9.172
tors. eta vs tors. theta energy: -7.143
Dist. restrs. and SS energy: 11.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -93.838856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.838856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.047647 (E_RNA)
where:
Base-Base interactions energy: -53.108
where: short stacking energy: -26.080
Base-Backbone interact. energy: -0.625
local terms energy: -55.314489
where:
bonds (distance) C4'-P energy: -16.478
bonds (distance) P-C4' energy: -15.061
flat angles C4'-P-C4' energy: -13.305
flat angles P-C4'-P energy: -5.301
tors. eta vs tors. theta energy: -5.170
Dist. restrs. and SS energy: 15.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -221.597921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.597921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.976312 (E_RNA)
where:
Base-Base interactions energy: -137.883
where: short stacking energy: -58.027
Base-Backbone interact. energy: -0.233
local terms energy: -84.118354
where:
bonds (distance) C4'-P energy: -15.492
bonds (distance) P-C4' energy: -20.218
flat angles C4'-P-C4' energy: -18.391
flat angles P-C4'-P energy: -14.772
tors. eta vs tors. theta energy: -15.245
Dist. restrs. and SS energy: 0.378 (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: 1
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -233.812443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.812443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.006142 (E_RNA)
where:
Base-Base interactions energy: -153.354
where: short stacking energy: -67.555
Base-Backbone interact. energy: -0.083
local terms energy: -80.568947
where:
bonds (distance) C4'-P energy: -17.574
bonds (distance) P-C4' energy: -17.319
flat angles C4'-P-C4' energy: -16.262
flat angles P-C4'-P energy: -10.966
tors. eta vs tors. theta energy: -18.449
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: 394
Temperature: 1.028571
Total energy: -205.897286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.897286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.149586 (E_RNA)
where:
Base-Base interactions energy: -134.577
where: short stacking energy: -55.211
Base-Backbone interact. energy: -0.305
local terms energy: -71.402988
where:
bonds (distance) C4'-P energy: -12.019
bonds (distance) P-C4' energy: -15.434
flat angles C4'-P-C4' energy: -16.285
flat angles P-C4'-P energy: -13.284
tors. eta vs tors. theta energy: -14.380
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -185.135181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.135181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.424954 (E_RNA)
where:
Base-Base interactions energy: -129.804
where: short stacking energy: -45.706
Base-Backbone interact. energy: -1.184
local terms energy: -54.436645
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -11.104
flat angles C4'-P-C4' energy: -12.420
flat angles P-C4'-P energy: -6.238
tors. eta vs tors. theta energy: -7.748
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: 394
Temperature: 1.157143
Total energy: -122.825118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.825118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.184412 (E_RNA)
where:
Base-Base interactions energy: -81.506
where: short stacking energy: -30.789
Base-Backbone interact. energy: -0.086
local terms energy: -48.592261
where:
bonds (distance) C4'-P energy: -14.124
bonds (distance) P-C4' energy: -6.913
flat angles C4'-P-C4' energy: -13.238
flat angles P-C4'-P energy: -9.551
tors. eta vs tors. theta energy: -4.766
Dist. restrs. and SS energy: 7.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -180.642795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.642795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.321598 (E_RNA)
where:
Base-Base interactions energy: -125.981
where: short stacking energy: -55.024
Base-Backbone interact. energy: -0.251
local terms energy: -60.921568
where:
bonds (distance) C4'-P energy: -9.412
bonds (distance) P-C4' energy: -15.043
flat angles C4'-P-C4' energy: -13.304
flat angles P-C4'-P energy: -8.489
tors. eta vs tors. theta energy: -14.674
Dist. restrs. and SS energy: 5.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -118.695023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.695023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.862691 (E_RNA)
where:
Base-Base interactions energy: -71.888
where: short stacking energy: -35.211
Base-Backbone interact. energy: -0.545
local terms energy: -53.429320
where:
bonds (distance) C4'-P energy: -16.696
bonds (distance) P-C4' energy: -13.646
flat angles C4'-P-C4' energy: -8.652
flat angles P-C4'-P energy: -7.164
tors. eta vs tors. theta energy: -7.271
Dist. restrs. and SS energy: 7.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -110.660233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.660233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.701580 (E_RNA)
where:
Base-Base interactions energy: -72.444
where: short stacking energy: -25.638
Base-Backbone interact. energy: -0.201
local terms energy: -48.073765
where:
bonds (distance) C4'-P energy: -14.451
bonds (distance) P-C4' energy: -13.509
flat angles C4'-P-C4' energy: -4.861
flat angles P-C4'-P energy: -10.456
tors. eta vs tors. theta energy: -4.797
Dist. restrs. and SS energy: 9.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -218.973672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.973672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.300066 (E_RNA)
where:
Base-Base interactions energy: -143.062
where: short stacking energy: -59.879
Base-Backbone interact. energy: -0.284
local terms energy: -75.961262
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -16.159
flat angles C4'-P-C4' energy: -19.727
flat angles P-C4'-P energy: -9.841
tors. eta vs tors. theta energy: -15.519
Dist. restrs. and SS energy: 0.326 (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: 6
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -209.040585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.040585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.208331 (E_RNA)
where:
Base-Base interactions energy: -146.032
where: short stacking energy: -58.787
Base-Backbone interact. energy: 0.038
local terms energy: -66.810323
where:
bonds (distance) C4'-P energy: -16.218
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -13.838
flat angles P-C4'-P energy: -6.251
tors. eta vs tors. theta energy: -10.521
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.596 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -232.967488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.967488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.341536 (E_RNA)
where:
Base-Base interactions energy: -150.915
where: short stacking energy: -64.558
Base-Backbone interact. energy: -0.106
local terms energy: -82.770996
where:
bonds (distance) C4'-P energy: -17.954
bonds (distance) P-C4' energy: -13.128
flat angles C4'-P-C4' energy: -18.974
flat angles P-C4'-P energy: -12.576
tors. eta vs tors. theta energy: -20.139
Dist. restrs. and SS energy: 0.374 (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: 7
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -196.489374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.489374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.654886 (E_RNA)
where:
Base-Base interactions energy: -132.805
where: short stacking energy: -45.018
Base-Backbone interact. energy: -0.808
local terms energy: -63.042052
where:
bonds (distance) C4'-P energy: -16.015
bonds (distance) P-C4' energy: -11.446
flat angles C4'-P-C4' energy: -17.747
flat angles P-C4'-P energy: -9.706
tors. eta vs tors. theta energy: -8.127
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -133.955324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.955324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.987932 (E_RNA)
where:
Base-Base interactions energy: -82.230
where: short stacking energy: -35.205
Base-Backbone interact. energy: -0.828
local terms energy: -56.929765
where:
bonds (distance) C4'-P energy: -12.775
bonds (distance) P-C4' energy: -17.077
flat angles C4'-P-C4' energy: -11.805
flat angles P-C4'-P energy: -7.785
tors. eta vs tors. theta energy: -7.487
Dist. restrs. and SS energy: 6.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -176.921594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.921594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.319975 (E_RNA)
where:
Base-Base interactions energy: -115.841
where: short stacking energy: -55.595
Base-Backbone interact. energy: -0.216
local terms energy: -62.263005
where:
bonds (distance) C4'-P energy: -15.724
bonds (distance) P-C4' energy: -13.673
flat angles C4'-P-C4' energy: -12.089
flat angles P-C4'-P energy: -7.510
tors. eta vs tors. theta energy: -13.266
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -125.679069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.679069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.384723 (E_RNA)
where:
Base-Base interactions energy: -64.034
where: short stacking energy: -34.251
Base-Backbone interact. energy: -0.433
local terms energy: -69.917113
where:
bonds (distance) C4'-P energy: -13.134
bonds (distance) P-C4' energy: -20.451
flat angles C4'-P-C4' energy: -14.004
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -6.062
Dist. restrs. and SS energy: 8.706 (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: 395
Temperature: 1.350000
Total energy: -139.841424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.841424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.429275 (E_RNA)
where:
Base-Base interactions energy: -84.117
where: short stacking energy: -40.009
Base-Backbone interact. energy: -0.106
local terms energy: -65.205975
where:
bonds (distance) C4'-P energy: -15.151
bonds (distance) P-C4' energy: -17.132
flat angles C4'-P-C4' energy: -16.922
flat angles P-C4'-P energy: -8.627
tors. eta vs tors. theta energy: -7.374
Dist. restrs. and SS energy: 9.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -220.584340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.584340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.681525 (E_RNA)
where:
Base-Base interactions energy: -144.517
where: short stacking energy: -61.583
Base-Backbone interact. energy: -0.805
local terms energy: -77.412129
where:
bonds (distance) C4'-P energy: -16.165
bonds (distance) P-C4' energy: -19.925
flat angles C4'-P-C4' energy: -15.967
flat angles P-C4'-P energy: -10.508
tors. eta vs tors. theta energy: -14.848
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -220.260249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.260249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.834946 (E_RNA)
where:
Base-Base interactions energy: -144.624
where: short stacking energy: -59.417
Base-Backbone interact. energy: -0.623
local terms energy: -75.588264
where:
bonds (distance) C4'-P energy: -17.391
bonds (distance) P-C4' energy: -17.590
flat angles C4'-P-C4' energy: -14.395
flat angles P-C4'-P energy: -10.203
tors. eta vs tors. theta energy: -16.009
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: 3, replica: 1
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -224.469502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.469502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.645730 (E_RNA)
where:
Base-Base interactions energy: -150.142
where: short stacking energy: -61.958
Base-Backbone interact. energy: -0.198
local terms energy: -78.034481
where:
bonds (distance) C4'-P energy: -13.733
bonds (distance) P-C4' energy: -16.500
flat angles C4'-P-C4' energy: -15.069
flat angles P-C4'-P energy: -11.953
tors. eta vs tors. theta energy: -20.780
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.729 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -184.997863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.997863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.312794 (E_RNA)
where:
Base-Base interactions energy: -129.629
where: short stacking energy: -41.745
Base-Backbone interact. energy: 0.576
local terms energy: -56.322662
where:
bonds (distance) C4'-P energy: -4.803
bonds (distance) P-C4' energy: -19.882
flat angles C4'-P-C4' energy: -12.564
flat angles P-C4'-P energy: -8.201
tors. eta vs tors. theta energy: -10.872
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -181.542846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.542846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.346327 (E_RNA)
where:
Base-Base interactions energy: -123.002
where: short stacking energy: -47.992
Base-Backbone interact. energy: 0.779
local terms energy: -61.140963
where:
bonds (distance) C4'-P energy: -6.667
bonds (distance) P-C4' energy: -18.741
flat angles C4'-P-C4' energy: -12.634
flat angles P-C4'-P energy: -10.369
tors. eta vs tors. theta energy: -12.730
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -167.231350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.231350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.745848 (E_RNA)
where:
Base-Base interactions energy: -114.862
where: short stacking energy: -39.363
Base-Backbone interact. energy: -1.025
local terms energy: -54.858130
where:
bonds (distance) C4'-P energy: -9.042
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -11.766
flat angles P-C4'-P energy: -9.887
tors. eta vs tors. theta energy: -8.749
Dist. restrs. and SS energy: 3.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -150.238176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.238176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.149683 (E_RNA)
where:
Base-Base interactions energy: -102.220
where: short stacking energy: -39.614
Base-Backbone interact. energy: -0.042
local terms energy: -52.589746
where:
bonds (distance) C4'-P energy: -10.721
bonds (distance) P-C4' energy: -10.084
flat angles C4'-P-C4' energy: -13.367
flat angles P-C4'-P energy: -11.200
tors. eta vs tors. theta energy: -7.217
Dist. restrs. and SS energy: 2.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -108.297220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.297220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.272460 (E_RNA)
where:
Base-Base interactions energy: -66.322
where: short stacking energy: -9.263
Base-Backbone interact. energy: -0.518
local terms energy: -48.432451
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -14.489
flat angles C4'-P-C4' energy: -15.858
flat angles P-C4'-P energy: -4.519
tors. eta vs tors. theta energy: 2.333
Dist. restrs. and SS energy: 6.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -227.673942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.673942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.753314 (E_RNA)
where:
Base-Base interactions energy: -149.230
where: short stacking energy: -63.956
Base-Backbone interact. energy: -0.489
local terms energy: -80.125418
where:
bonds (distance) C4'-P energy: -14.753
bonds (distance) P-C4' energy: -17.989
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -15.219
tors. eta vs tors. theta energy: -15.081
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -216.411460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.411460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.547014 (E_RNA)
where:
Base-Base interactions energy: -138.308
where: short stacking energy: -49.518
Base-Backbone interact. energy: -0.049
local terms energy: -78.652707
where:
bonds (distance) C4'-P energy: -15.170
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -19.422
flat angles P-C4'-P energy: -12.005
tors. eta vs tors. theta energy: -14.128
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -210.430497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.430497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.574628 (E_RNA)
where:
Base-Base interactions energy: -136.804
where: short stacking energy: -58.274
Base-Backbone interact. energy: -0.442
local terms energy: -73.328384
where:
bonds (distance) C4'-P energy: -14.822
bonds (distance) P-C4' energy: -17.031
flat angles C4'-P-C4' energy: -12.950
flat angles P-C4'-P energy: -14.102
tors. eta vs tors. theta energy: -14.423
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -198.527599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.527599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.359437 (E_RNA)
where:
Base-Base interactions energy: -130.381
where: short stacking energy: -56.000
Base-Backbone interact. energy: -0.019
local terms energy: -69.149557
where:
bonds (distance) C4'-P energy: -17.217
bonds (distance) P-C4' energy: -18.604
flat angles C4'-P-C4' energy: -10.485
flat angles P-C4'-P energy: -5.831
tors. eta vs tors. theta energy: -17.014
Dist. restrs. and SS energy: 0.832 (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: 7
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -190.859264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.859264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.260308 (E_RNA)
where:
Base-Base interactions energy: -129.856
where: short stacking energy: -47.597
Base-Backbone interact. energy: -0.419
local terms energy: -60.984854
where:
bonds (distance) C4'-P energy: -15.341
bonds (distance) P-C4' energy: -13.937
flat angles C4'-P-C4' energy: -13.875
flat angles P-C4'-P energy: -10.090
tors. eta vs tors. theta energy: -7.742
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -177.838097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.838097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.984033 (E_RNA)
where:
Base-Base interactions energy: -116.365
where: short stacking energy: -43.334
Base-Backbone interact. energy: -0.338
local terms energy: -64.280923
where:
bonds (distance) C4'-P energy: -15.048
bonds (distance) P-C4' energy: -18.932
flat angles C4'-P-C4' energy: -13.594
flat angles P-C4'-P energy: -9.278
tors. eta vs tors. theta energy: -7.429
Dist. restrs. and SS energy: 3.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -155.818626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.818626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.817547 (E_RNA)
where:
Base-Base interactions energy: -101.221
where: short stacking energy: -38.929
Base-Backbone interact. energy: 0.278
local terms energy: -62.874610
where:
bonds (distance) C4'-P energy: -13.189
bonds (distance) P-C4' energy: -18.211
flat angles C4'-P-C4' energy: -12.719
flat angles P-C4'-P energy: -8.555
tors. eta vs tors. theta energy: -10.201
Dist. restrs. and SS energy: 7.999 (S_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: 397
Temperature: 1.350000
Total energy: -106.877992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.877992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.094462 (E_RNA)
where:
Base-Base interactions energy: -56.581
where: short stacking energy: -15.374
Base-Backbone interact. energy: 0.480
local terms energy: -59.589981
where:
bonds (distance) C4'-P energy: -17.699
bonds (distance) P-C4' energy: -16.774
flat angles C4'-P-C4' energy: -13.156
flat angles P-C4'-P energy: -10.501
tors. eta vs tors. theta energy: -1.460
Dist. restrs. and SS energy: 8.216 (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: 1
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -228.563943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.563943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.653404 (E_RNA)
where:
Base-Base interactions energy: -149.439
where: short stacking energy: -58.677
Base-Backbone interact. energy: -0.122
local terms energy: -80.366004
where:
bonds (distance) C4'-P energy: -19.091
bonds (distance) P-C4' energy: -17.148
flat angles C4'-P-C4' energy: -15.623
flat angles P-C4'-P energy: -11.722
tors. eta vs tors. theta energy: -16.782
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -209.556156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.556156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.678780 (E_RNA)
where:
Base-Base interactions energy: -136.329
where: short stacking energy: -57.065
Base-Backbone interact. energy: -0.558
local terms energy: -72.792148
where:
bonds (distance) C4'-P energy: -11.665
bonds (distance) P-C4' energy: -16.259
flat angles C4'-P-C4' energy: -14.771
flat angles P-C4'-P energy: -14.848
tors. eta vs tors. theta energy: -15.248
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: 3, replica: 4
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -210.499253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.499253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.638930 (E_RNA)
where:
Base-Base interactions energy: -136.934
where: short stacking energy: -60.264
Base-Backbone interact. energy: -0.167
local terms energy: -76.113635
where:
bonds (distance) C4'-P energy: -16.583
bonds (distance) P-C4' energy: -17.241
flat angles C4'-P-C4' energy: -14.096
flat angles P-C4'-P energy: -9.625
tors. eta vs tors. theta energy: -18.569
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -193.054719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.054719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.771259 (E_RNA)
where:
Base-Base interactions energy: -126.903
where: short stacking energy: -47.880
Base-Backbone interact. energy: -0.413
local terms energy: -67.455420
where:
bonds (distance) C4'-P energy: -14.944
bonds (distance) P-C4' energy: -14.996
flat angles C4'-P-C4' energy: -12.640
flat angles P-C4'-P energy: -10.259
tors. eta vs tors. theta energy: -14.617
Dist. restrs. and SS energy: 1.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -187.271243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.271243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.864380 (E_RNA)
where:
Base-Base interactions energy: -127.949
where: short stacking energy: -47.831
Base-Backbone interact. energy: -0.511
local terms energy: -61.404070
where:
bonds (distance) C4'-P energy: -15.519
bonds (distance) P-C4' energy: -9.992
flat angles C4'-P-C4' energy: -16.789
flat angles P-C4'-P energy: -7.071
tors. eta vs tors. theta energy: -12.032
Dist. restrs. and SS energy: 2.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -184.026512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.026512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.478968 (E_RNA)
where:
Base-Base interactions energy: -127.645
where: short stacking energy: -43.942
Base-Backbone interact. energy: -0.344
local terms energy: -57.082811
where:
bonds (distance) C4'-P energy: -9.321
bonds (distance) P-C4' energy: -12.923
flat angles C4'-P-C4' energy: -14.805
flat angles P-C4'-P energy: -10.902
tors. eta vs tors. theta energy: -9.133
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -158.279500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.279500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.387599 (E_RNA)
where:
Base-Base interactions energy: -104.277
where: short stacking energy: -45.092
Base-Backbone interact. energy: 0.564
local terms energy: -59.674009
where:
bonds (distance) C4'-P energy: -9.081
bonds (distance) P-C4' energy: -16.850
flat angles C4'-P-C4' energy: -11.453
flat angles P-C4'-P energy: -10.658
tors. eta vs tors. theta energy: -11.631
Dist. restrs. and SS energy: 5.108 (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: 3
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -88.439461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.439461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.885049 (E_RNA)
where:
Base-Base interactions energy: -55.712
where: short stacking energy: -18.865
Base-Backbone interact. energy: 0.348
local terms energy: -44.521133
where:
bonds (distance) C4'-P energy: -13.279
bonds (distance) P-C4' energy: -13.343
flat angles C4'-P-C4' energy: -11.350
flat angles P-C4'-P energy: -8.651
tors. eta vs tors. theta energy: 2.102
Dist. restrs. and SS energy: 11.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -224.244221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.244221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.427638 (E_RNA)
where:
Base-Base interactions energy: -144.842
where: short stacking energy: -56.719
Base-Backbone interact. energy: -0.097
local terms energy: -79.775435
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -19.112
flat angles P-C4'-P energy: -8.044
tors. eta vs tors. theta energy: -17.657
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -216.747803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.747803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.905039 (E_RNA)
where:
Base-Base interactions energy: -140.203
where: short stacking energy: -60.521
Base-Backbone interact. energy: -0.269
local terms energy: -77.532595
where:
bonds (distance) C4'-P energy: -14.474
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -17.591
flat angles P-C4'-P energy: -10.887
tors. eta vs tors. theta energy: -17.069
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -214.215995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.215995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.299232 (E_RNA)
where:
Base-Base interactions energy: -147.109
where: short stacking energy: -59.748
Base-Backbone interact. energy: -0.713
local terms energy: -66.477142
where:
bonds (distance) C4'-P energy: -15.410
bonds (distance) P-C4' energy: -11.880
flat angles C4'-P-C4' energy: -12.942
flat angles P-C4'-P energy: -10.379
tors. eta vs tors. theta energy: -15.866
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -191.620848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.620848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.305253 (E_RNA)
where:
Base-Base interactions energy: -120.399
where: short stacking energy: -39.171
Base-Backbone interact. energy: -0.955
local terms energy: -70.951997
where:
bonds (distance) C4'-P energy: -17.871
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -10.676
flat angles P-C4'-P energy: -15.066
tors. eta vs tors. theta energy: -7.971
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -195.129932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.129932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.262269 (E_RNA)
where:
Base-Base interactions energy: -123.156
where: short stacking energy: -46.632
Base-Backbone interact. energy: 2.517
local terms energy: -74.623490
where:
bonds (distance) C4'-P energy: -13.527
bonds (distance) P-C4' energy: -18.837
flat angles C4'-P-C4' energy: -16.904
flat angles P-C4'-P energy: -7.706
tors. eta vs tors. theta energy: -17.650
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -184.436958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.436958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.993043 (E_RNA)
where:
Base-Base interactions energy: -122.957
where: short stacking energy: -41.983
Base-Backbone interact. energy: -0.932
local terms energy: -62.104824
where:
bonds (distance) C4'-P energy: -11.251
bonds (distance) P-C4' energy: -14.296
flat angles C4'-P-C4' energy: -18.826
flat angles P-C4'-P energy: -9.966
tors. eta vs tors. theta energy: -7.765
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -128.578786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.578786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.498893 (E_RNA)
where:
Base-Base interactions energy: -83.411
where: short stacking energy: -17.967
Base-Backbone interact. energy: -0.354
local terms energy: -48.733177
where:
bonds (distance) C4'-P energy: -10.299
bonds (distance) P-C4' energy: -14.107
flat angles C4'-P-C4' energy: -10.311
flat angles P-C4'-P energy: -11.016
tors. eta vs tors. theta energy: -3.001
Dist. restrs. and SS energy: 3.920 (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: 3
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -51.136935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -51.136935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -69.369182 (E_RNA)
where:
Base-Base interactions energy: -21.254
where: short stacking energy: -7.378
Base-Backbone interact. energy: 2.875
local terms energy: -50.990975
where:
bonds (distance) C4'-P energy: -18.013
bonds (distance) P-C4' energy: -18.010
flat angles C4'-P-C4' energy: -10.258
flat angles P-C4'-P energy: -10.941
tors. eta vs tors. theta energy: 6.231
Dist. restrs. and SS energy: 18.232 (S_DIST_RNA)
chem. 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: -215.928573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.928573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.101134 (E_RNA)
where:
Base-Base interactions energy: -149.492
where: short stacking energy: -59.550
Base-Backbone interact. energy: -0.032
local terms energy: -66.577750
where:
bonds (distance) C4'-P energy: -12.416
bonds (distance) P-C4' energy: -14.990
flat angles C4'-P-C4' energy: -15.652
flat angles P-C4'-P energy: -10.870
tors. eta vs tors. theta energy: -12.650
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -222.085372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.085372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.477606 (E_RNA)
where:
Base-Base interactions energy: -144.602
where: short stacking energy: -64.604
Base-Backbone interact. energy: -0.132
local terms energy: -78.504815
where:
bonds (distance) C4'-P energy: -15.921
bonds (distance) P-C4' energy: -18.301
flat angles C4'-P-C4' energy: -17.714
flat angles P-C4'-P energy: -8.923
tors. eta vs tors. theta energy: -17.646
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -199.879419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.879419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.584290 (E_RNA)
where:
Base-Base interactions energy: -127.459
where: short stacking energy: -50.567
Base-Backbone interact. energy: -0.492
local terms energy: -72.634055
where:
bonds (distance) C4'-P energy: -16.608
bonds (distance) P-C4' energy: -14.787
flat angles C4'-P-C4' energy: -15.970
flat angles P-C4'-P energy: -10.790
tors. eta vs tors. theta energy: -14.479
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: 8
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -184.760561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.760561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.510596 (E_RNA)
where:
Base-Base interactions energy: -129.122
where: short stacking energy: -38.491
Base-Backbone interact. energy: -0.600
local terms energy: -55.788770
where:
bonds (distance) C4'-P energy: -16.247
bonds (distance) P-C4' energy: -16.382
flat angles C4'-P-C4' energy: -4.139
flat angles P-C4'-P energy: -12.370
tors. eta vs tors. theta energy: -6.651
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -189.040757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.040757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.073933 (E_RNA)
where:
Base-Base interactions energy: -123.877
where: short stacking energy: -46.867
Base-Backbone interact. energy: -0.839
local terms energy: -65.358205
where:
bonds (distance) C4'-P energy: -15.999
bonds (distance) P-C4' energy: -12.830
flat angles C4'-P-C4' energy: -10.854
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -12.699
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -188.284377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.284377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.627917 (E_RNA)
where:
Base-Base interactions energy: -119.248
where: short stacking energy: -49.608
Base-Backbone interact. energy: -0.316
local terms energy: -69.063332
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -11.723
flat angles C4'-P-C4' energy: -15.171
flat angles P-C4'-P energy: -11.100
tors. eta vs tors. theta energy: -16.962
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: 7, replica: 2
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -143.796391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.796391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.354265 (E_RNA)
where:
Base-Base interactions energy: -87.603
where: short stacking energy: -35.537
Base-Backbone interact. energy: 0.782
local terms energy: -61.533513
where:
bonds (distance) C4'-P energy: -10.306
bonds (distance) P-C4' energy: -19.162
flat angles C4'-P-C4' energy: -16.892
flat angles P-C4'-P energy: -10.885
tors. eta vs tors. theta energy: -4.289
Dist. restrs. and SS energy: 4.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -78.399112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.399112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.982983 (E_RNA)
where:
Base-Base interactions energy: -39.762
where: short stacking energy: -10.291
Base-Backbone interact. energy: -0.325
local terms energy: -55.334111
where:
bonds (distance) C4'-P energy: -15.035
bonds (distance) P-C4' energy: -15.966
flat angles C4'-P-C4' energy: -16.138
flat angles P-C4'-P energy: -9.314
tors. eta vs tors. theta energy: 1.119
Dist. restrs. and SS energy: 14.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.438 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -233.969579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.969579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.177042 (E_RNA)
where:
Base-Base interactions energy: -157.112
where: short stacking energy: -65.899
Base-Backbone interact. energy: -0.052
local terms energy: -77.719465
where:
bonds (distance) C4'-P energy: -16.508
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -18.299
flat angles P-C4'-P energy: -8.953
tors. eta vs tors. theta energy: -13.804
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -212.066622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.066622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.290031 (E_RNA)
where:
Base-Base interactions energy: -137.176
where: short stacking energy: -56.130
Base-Backbone interact. energy: -0.464
local terms energy: -75.824476
where:
bonds (distance) C4'-P energy: -13.349
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -14.830
flat angles P-C4'-P energy: -10.942
tors. eta vs tors. theta energy: -18.269
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -208.482707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.482707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.875751 (E_RNA)
where:
Base-Base interactions energy: -137.707
where: short stacking energy: -58.468
Base-Backbone interact. energy: 0.398
local terms energy: -71.566254
where:
bonds (distance) C4'-P energy: -16.050
bonds (distance) P-C4' energy: -17.191
flat angles C4'-P-C4' energy: -18.169
flat angles P-C4'-P energy: -8.892
tors. eta vs tors. theta energy: -11.264
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: 7
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -193.671746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.671746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.718382 (E_RNA)
where:
Base-Base interactions energy: -132.679
where: short stacking energy: -48.195
Base-Backbone interact. energy: -0.762
local terms energy: -60.276874
where:
bonds (distance) C4'-P energy: -16.735
bonds (distance) P-C4' energy: -13.717
flat angles C4'-P-C4' energy: -12.851
flat angles P-C4'-P energy: -8.548
tors. eta vs tors. theta energy: -8.426
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -198.881856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.881856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.361737 (E_RNA)
where:
Base-Base interactions energy: -129.957
where: short stacking energy: -48.929
Base-Backbone interact. energy: -0.550
local terms energy: -68.855050
where:
bonds (distance) C4'-P energy: -12.805
bonds (distance) P-C4' energy: -17.610
flat angles C4'-P-C4' energy: -14.867
flat angles P-C4'-P energy: -9.434
tors. eta vs tors. theta energy: -14.139
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -172.732736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.732736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.085882 (E_RNA)
where:
Base-Base interactions energy: -111.670
where: short stacking energy: -37.755
Base-Backbone interact. energy: 0.024
local terms energy: -63.439859
where:
bonds (distance) C4'-P energy: -13.875
bonds (distance) P-C4' energy: -16.860
flat angles C4'-P-C4' energy: -15.974
flat angles P-C4'-P energy: -7.142
tors. eta vs tors. theta energy: -9.588
Dist. restrs. and SS energy: 2.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -134.687264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.687264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.742786 (E_RNA)
where:
Base-Base interactions energy: -84.897
where: short stacking energy: -34.510
Base-Backbone interact. energy: -0.207
local terms energy: -52.638497
where:
bonds (distance) C4'-P energy: -14.247
bonds (distance) P-C4' energy: -14.549
flat angles C4'-P-C4' energy: -12.861
flat angles P-C4'-P energy: -4.823
tors. eta vs tors. theta energy: -6.159
Dist. restrs. and SS energy: 3.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -80.220517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.220517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.672650 (E_RNA)
where:
Base-Base interactions energy: -42.900
where: short stacking energy: -14.678
Base-Backbone interact. energy: -0.476
local terms energy: -49.854931
where:
bonds (distance) C4'-P energy: -12.662
bonds (distance) P-C4' energy: -14.956
flat angles C4'-P-C4' energy: -14.453
flat angles P-C4'-P energy: -2.900
tors. eta vs tors. theta energy: -4.884
Dist. restrs. and SS energy: 11.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -226.814650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.814650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.010913 (E_RNA)
where:
Base-Base interactions energy: -146.546
where: short stacking energy: -59.696
Base-Backbone interact. energy: -0.618
local terms energy: -80.501727
where:
bonds (distance) C4'-P energy: -17.366
bonds (distance) P-C4' energy: -17.890
flat angles C4'-P-C4' energy: -16.928
flat angles P-C4'-P energy: -10.680
tors. eta vs tors. theta energy: -17.638
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -222.843080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.843080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.146767 (E_RNA)
where:
Base-Base interactions energy: -143.509
where: short stacking energy: -63.001
Base-Backbone interact. energy: -0.286
local terms energy: -79.508575
where:
bonds (distance) C4'-P energy: -16.041
bonds (distance) P-C4' energy: -19.940
flat angles C4'-P-C4' energy: -19.435
flat angles P-C4'-P energy: -9.242
tors. eta vs tors. theta energy: -14.851
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -205.627374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.627374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.894380 (E_RNA)
where:
Base-Base interactions energy: -136.214
where: short stacking energy: -51.207
Base-Backbone interact. energy: -1.761
local terms energy: -67.918890
where:
bonds (distance) C4'-P energy: -10.351
bonds (distance) P-C4' energy: -17.284
flat angles C4'-P-C4' energy: -18.773
flat angles P-C4'-P energy: -9.692
tors. eta vs tors. theta energy: -11.819
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -212.343205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.343205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.073830 (E_RNA)
where:
Base-Base interactions energy: -142.527
where: short stacking energy: -63.024
Base-Backbone interact. energy: -0.223
local terms energy: -71.392273
where:
bonds (distance) C4'-P energy: -15.900
bonds (distance) P-C4' energy: -15.680
flat angles C4'-P-C4' energy: -15.868
flat angles P-C4'-P energy: -12.825
tors. eta vs tors. theta energy: -11.120
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -185.678695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.678695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.741795 (E_RNA)
where:
Base-Base interactions energy: -124.334
where: short stacking energy: -45.784
Base-Backbone interact. energy: -1.504
local terms energy: -59.904441
where:
bonds (distance) C4'-P energy: -18.761
bonds (distance) P-C4' energy: -14.052
flat angles C4'-P-C4' energy: -11.204
flat angles P-C4'-P energy: -8.660
tors. eta vs tors. theta energy: -7.227
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: 6, replica: 5
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -173.717666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.717666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.482448 (E_RNA)
where:
Base-Base interactions energy: -114.894
where: short stacking energy: -40.146
Base-Backbone interact. energy: -0.218
local terms energy: -60.370673
where:
bonds (distance) C4'-P energy: -10.289
bonds (distance) P-C4' energy: -12.401
flat angles C4'-P-C4' energy: -13.289
flat angles P-C4'-P energy: -12.551
tors. eta vs tors. theta energy: -11.840
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -149.895793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.895793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.392966 (E_RNA)
where:
Base-Base interactions energy: -85.364
where: short stacking energy: -26.902
Base-Backbone interact. energy: -0.154
local terms energy: -69.746013
where:
bonds (distance) C4'-P energy: -17.714
bonds (distance) P-C4' energy: -16.666
flat angles C4'-P-C4' energy: -14.419
flat angles P-C4'-P energy: -8.572
tors. eta vs tors. theta energy: -12.375
Dist. restrs. and SS energy: 4.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -80.269584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.269584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.675740 (E_RNA)
where:
Base-Base interactions energy: -40.144
where: short stacking energy: -18.060
Base-Backbone interact. energy: 0.602
local terms energy: -52.612699
where:
bonds (distance) C4'-P energy: -14.903
bonds (distance) P-C4' energy: -13.035
flat angles C4'-P-C4' energy: -13.734
flat angles P-C4'-P energy: -7.915
tors. eta vs tors. theta energy: -3.026
Dist. restrs. and SS energy: 11.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -221.612760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.612760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.856999 (E_RNA)
where:
Base-Base interactions energy: -137.777
where: short stacking energy: -53.778
Base-Backbone interact. energy: 0.274
local terms energy: -84.924680
where:
bonds (distance) C4'-P energy: -18.909
bonds (distance) P-C4' energy: -19.386
flat angles C4'-P-C4' energy: -17.641
flat angles P-C4'-P energy: -16.096
tors. eta vs tors. theta energy: -12.894
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -210.558720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.558720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.673382 (E_RNA)
where:
Base-Base interactions energy: -139.295
where: short stacking energy: -57.493
Base-Backbone interact. energy: -1.336
local terms energy: -70.358074
where:
bonds (distance) C4'-P energy: -12.355
bonds (distance) P-C4' energy: -20.426
flat angles C4'-P-C4' energy: -14.780
flat angles P-C4'-P energy: -12.014
tors. eta vs tors. theta energy: -10.782
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -218.668007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.668007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.185025 (E_RNA)
where:
Base-Base interactions energy: -145.636
where: short stacking energy: -58.469
Base-Backbone interact. energy: -0.089
local terms energy: -75.339901
where:
bonds (distance) C4'-P energy: -16.918
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -14.459
flat angles P-C4'-P energy: -8.919
tors. eta vs tors. theta energy: -16.300
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -209.146633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.146633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.339322 (E_RNA)
where:
Base-Base interactions energy: -139.563
where: short stacking energy: -52.327
Base-Backbone interact. energy: -0.014
local terms energy: -71.042339
where:
bonds (distance) C4'-P energy: -11.333
bonds (distance) P-C4' energy: -17.155
flat angles C4'-P-C4' energy: -12.042
flat angles P-C4'-P energy: -12.684
tors. eta vs tors. theta energy: -17.828
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -166.523706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.355810 (E_RNA)
where:
Base-Base interactions energy: -108.678
where: short stacking energy: -35.237
Base-Backbone interact. energy: -0.654
local terms energy: -58.023690
where:
bonds (distance) C4'-P energy: -16.065
bonds (distance) P-C4' energy: -15.803
flat angles C4'-P-C4' energy: -16.163
flat angles P-C4'-P energy: -3.504
tors. eta vs tors. theta energy: -6.488
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -152.716981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.716981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.126460 (E_RNA)
where:
Base-Base interactions energy: -100.202
where: short stacking energy: -36.365
Base-Backbone interact. energy: -0.234
local terms energy: -54.197029
where:
bonds (distance) C4'-P energy: -17.427
bonds (distance) P-C4' energy: -13.833
flat angles C4'-P-C4' energy: -10.288
flat angles P-C4'-P energy: -8.086
tors. eta vs tors. theta energy: -4.562
Dist. restrs. and SS energy: 1.409 (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: 403
Temperature: 1.285714
Total energy: -174.534596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.534596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.927593 (E_RNA)
where:
Base-Base interactions energy: -110.519
where: short stacking energy: -40.465
Base-Backbone interact. energy: -0.121
local terms energy: -65.287352
where:
bonds (distance) C4'-P energy: -8.420
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -17.253
flat angles P-C4'-P energy: -8.880
tors. eta vs tors. theta energy: -12.493
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -57.093910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -57.093910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -73.970728 (E_RNA)
where:
Base-Base interactions energy: -37.923
where: short stacking energy: -16.215
Base-Backbone interact. energy: -0.329
local terms energy: -35.718747
where:
bonds (distance) C4'-P energy: -6.113
bonds (distance) P-C4' energy: -15.597
flat angles C4'-P-C4' energy: -10.371
flat angles P-C4'-P energy: -4.827
tors. eta vs tors. theta energy: 1.189
Dist. restrs. and SS energy: 16.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -222.216426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.216426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.588550 (E_RNA)
where:
Base-Base interactions energy: -140.890
where: short stacking energy: -53.967
Base-Backbone interact. energy: -1.105
local terms energy: -80.593753
where:
bonds (distance) C4'-P energy: -16.425
bonds (distance) P-C4' energy: -19.335
flat angles C4'-P-C4' energy: -16.285
flat angles P-C4'-P energy: -11.918
tors. eta vs tors. theta energy: -16.630
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: 2, replica: 7
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -207.780774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.780774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.948481 (E_RNA)
where:
Base-Base interactions energy: -140.516
where: short stacking energy: -54.570
Base-Backbone interact. energy: -1.114
local terms energy: -66.343275
where:
bonds (distance) C4'-P energy: -15.283
bonds (distance) P-C4' energy: -13.612
flat angles C4'-P-C4' energy: -15.648
flat angles P-C4'-P energy: -11.329
tors. eta vs tors. theta energy: -10.472
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -209.319539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.319539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.322275 (E_RNA)
where:
Base-Base interactions energy: -138.663
where: short stacking energy: -66.949
Base-Backbone interact. energy: 0.711
local terms energy: -73.370802
where:
bonds (distance) C4'-P energy: -6.080
bonds (distance) P-C4' energy: -19.520
flat angles C4'-P-C4' energy: -15.099
flat angles P-C4'-P energy: -13.182
tors. eta vs tors. theta energy: -19.490
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -225.774457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.774457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.176478 (E_RNA)
where:
Base-Base interactions energy: -154.620
where: short stacking energy: -63.314
Base-Backbone interact. energy: -0.195
local terms energy: -71.692621
where:
bonds (distance) C4'-P energy: -10.030
bonds (distance) P-C4' energy: -16.270
flat angles C4'-P-C4' energy: -15.630
flat angles P-C4'-P energy: -10.301
tors. eta vs tors. theta energy: -19.461
Dist. restrs. and SS energy: 0.402 (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: 8
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -182.483848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.483848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.202084 (E_RNA)
where:
Base-Base interactions energy: -114.677
where: short stacking energy: -44.109
Base-Backbone interact. energy: -0.641
local terms energy: -67.884244
where:
bonds (distance) C4'-P energy: -20.205
bonds (distance) P-C4' energy: -15.388
flat angles C4'-P-C4' energy: -13.155
flat angles P-C4'-P energy: -9.857
tors. eta vs tors. theta energy: -9.279
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -166.507544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.507544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.215437 (E_RNA)
where:
Base-Base interactions energy: -116.193
where: short stacking energy: -43.883
Base-Backbone interact. energy: -0.178
local terms energy: -51.930601
where:
bonds (distance) C4'-P energy: -10.989
bonds (distance) P-C4' energy: -16.291
flat angles C4'-P-C4' energy: -12.140
flat angles P-C4'-P energy: -6.504
tors. eta vs tors. theta energy: -6.006
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -166.884977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.884977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.304368 (E_RNA)
where:
Base-Base interactions energy: -108.828
where: short stacking energy: -44.331
Base-Backbone interact. energy: -0.187
local terms energy: -61.289004
where:
bonds (distance) C4'-P energy: -16.345
bonds (distance) P-C4' energy: -14.678
flat angles C4'-P-C4' energy: -11.974
flat angles P-C4'-P energy: -7.524
tors. eta vs tors. theta energy: -10.767
Dist. restrs. and SS energy: 3.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -76.689855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.689855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.808182 (E_RNA)
where:
Base-Base interactions energy: -45.999
where: short stacking energy: -22.556
Base-Backbone interact. energy: -0.459
local terms energy: -42.350319
where:
bonds (distance) C4'-P energy: -11.625
bonds (distance) P-C4' energy: -15.928
flat angles C4'-P-C4' energy: -12.345
flat angles P-C4'-P energy: -5.179
tors. eta vs tors. theta energy: 2.727
Dist. restrs. and SS energy: 12.118 (S_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: 405
Temperature: 0.900000
Total energy: -223.906159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.906159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.958932 (E_RNA)
where:
Base-Base interactions energy: -148.046
where: short stacking energy: -61.021
Base-Backbone interact. energy: -0.273
local terms energy: -77.504519
where:
bonds (distance) C4'-P energy: -16.798
bonds (distance) P-C4' energy: -19.683
flat angles C4'-P-C4' energy: -15.469
flat angles P-C4'-P energy: -10.671
tors. eta vs tors. theta energy: -14.885
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -228.135654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.135654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.666999 (E_RNA)
where:
Base-Base interactions energy: -144.141
where: short stacking energy: -66.834
Base-Backbone interact. energy: 0.122
local terms energy: -85.647812
where:
bonds (distance) C4'-P energy: -14.690
bonds (distance) P-C4' energy: -21.450
flat angles C4'-P-C4' energy: -18.278
flat angles P-C4'-P energy: -12.867
tors. eta vs tors. theta energy: -18.364
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -200.441242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.441242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.651947 (E_RNA)
where:
Base-Base interactions energy: -138.286
where: short stacking energy: -57.201
Base-Backbone interact. energy: -0.472
local terms energy: -62.820025
where:
bonds (distance) C4'-P energy: -14.848
bonds (distance) P-C4' energy: -12.317
flat angles C4'-P-C4' energy: -14.514
flat angles P-C4'-P energy: -9.585
tors. eta vs tors. theta energy: -11.556
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -216.469084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.469084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.728906 (E_RNA)
where:
Base-Base interactions energy: -144.123
where: short stacking energy: -63.157
Base-Backbone interact. energy: -0.129
local terms energy: -73.190694
where:
bonds (distance) C4'-P energy: -16.136
bonds (distance) P-C4' energy: -11.238
flat angles C4'-P-C4' energy: -16.775
flat angles P-C4'-P energy: -11.034
tors. eta vs tors. theta energy: -18.007
Dist. restrs. and SS energy: 0.260 (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: 405
Temperature: 1.157143
Total energy: -182.675278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.675278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.142041 (E_RNA)
where:
Base-Base interactions energy: -120.687
where: short stacking energy: -40.539
Base-Backbone interact. energy: -0.910
local terms energy: -61.544868
where:
bonds (distance) C4'-P energy: -14.393
bonds (distance) P-C4' energy: -15.442
flat angles C4'-P-C4' energy: -19.213
flat angles P-C4'-P energy: -6.803
tors. eta vs tors. theta energy: -5.694
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: 2
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -171.038029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.038029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.391817 (E_RNA)
where:
Base-Base interactions energy: -106.298
where: short stacking energy: -35.250
Base-Backbone interact. energy: -0.238
local terms energy: -66.616918
where:
bonds (distance) C4'-P energy: -17.076
bonds (distance) P-C4' energy: -12.879
flat angles C4'-P-C4' energy: -17.502
flat angles P-C4'-P energy: -5.313
tors. eta vs tors. theta energy: -13.847
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -165.225260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.225260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.529671 (E_RNA)
where:
Base-Base interactions energy: -121.404
where: short stacking energy: -50.341
Base-Backbone interact. energy: -0.050
local terms energy: -46.038566
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -9.649
flat angles C4'-P-C4' energy: -12.391
flat angles P-C4'-P energy: -5.886
tors. eta vs tors. theta energy: -10.843
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -93.960962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.960962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.833855 (E_RNA)
where:
Base-Base interactions energy: -61.947
where: short stacking energy: -16.276
Base-Backbone interact. energy: -0.708
local terms energy: -40.179434
where:
bonds (distance) C4'-P energy: -7.608
bonds (distance) P-C4' energy: -17.760
flat angles C4'-P-C4' energy: -11.758
flat angles P-C4'-P energy: -6.339
tors. eta vs tors. theta energy: 3.286
Dist. restrs. and SS energy: 8.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -230.492123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.492123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.638515 (E_RNA)
where:
Base-Base interactions energy: -150.516
where: short stacking energy: -64.829
Base-Backbone interact. energy: -0.602
local terms energy: -80.521402
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -14.227
flat angles C4'-P-C4' energy: -18.396
flat angles P-C4'-P energy: -12.024
tors. eta vs tors. theta energy: -17.856
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -219.553655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.553655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.803032 (E_RNA)
where:
Base-Base interactions energy: -142.765
where: short stacking energy: -61.136
Base-Backbone interact. energy: 1.117
local terms energy: -78.155024
where:
bonds (distance) C4'-P energy: -13.563
bonds (distance) P-C4' energy: -17.636
flat angles C4'-P-C4' energy: -16.212
flat angles P-C4'-P energy: -12.827
tors. eta vs tors. theta energy: -17.917
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: 1
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -231.438434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.438434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.554459 (E_RNA)
where:
Base-Base interactions energy: -152.901
where: short stacking energy: -61.199
Base-Backbone interact. energy: -0.147
local terms energy: -80.144418
where:
bonds (distance) C4'-P energy: -14.008
bonds (distance) P-C4' energy: -15.506
flat angles C4'-P-C4' energy: -20.258
flat angles P-C4'-P energy: -12.905
tors. eta vs tors. theta energy: -17.467
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -204.751052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.751052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.804692 (E_RNA)
where:
Base-Base interactions energy: -134.033
where: short stacking energy: -51.604
Base-Backbone interact. energy: 0.360
local terms energy: -71.262836
where:
bonds (distance) C4'-P energy: -14.415
bonds (distance) P-C4' energy: -9.524
flat angles C4'-P-C4' energy: -18.670
flat angles P-C4'-P energy: -12.396
tors. eta vs tors. theta energy: -16.258
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -172.971327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.971327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.414154 (E_RNA)
where:
Base-Base interactions energy: -121.119
where: short stacking energy: -42.685
Base-Backbone interact. energy: -0.597
local terms energy: -51.698174
where:
bonds (distance) C4'-P energy: -11.918
bonds (distance) P-C4' energy: -15.465
flat angles C4'-P-C4' energy: -10.789
flat angles P-C4'-P energy: -3.910
tors. eta vs tors. theta energy: -9.616
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -183.842303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.842303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.340153 (E_RNA)
where:
Base-Base interactions energy: -127.474
where: short stacking energy: -54.972
Base-Backbone interact. energy: -0.151
local terms energy: -57.762673
where:
bonds (distance) C4'-P energy: -19.567
bonds (distance) P-C4' energy: -8.095
flat angles C4'-P-C4' energy: -12.195
flat angles P-C4'-P energy: -9.797
tors. eta vs tors. theta energy: -8.108
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -167.636764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.636764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.023293 (E_RNA)
where:
Base-Base interactions energy: -118.054
where: short stacking energy: -45.222
Base-Backbone interact. energy: -0.254
local terms energy: -53.715298
where:
bonds (distance) C4'-P energy: -15.021
bonds (distance) P-C4' energy: -15.618
flat angles C4'-P-C4' energy: 0.904
flat angles P-C4'-P energy: -8.049
tors. eta vs tors. theta energy: -15.931
Dist. restrs. and SS energy: 4.387 (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: 3
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -124.960869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.960869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.050416 (E_RNA)
where:
Base-Base interactions energy: -88.452
where: short stacking energy: -32.552
Base-Backbone interact. energy: 0.261
local terms energy: -48.859589
where:
bonds (distance) C4'-P energy: -8.956
bonds (distance) P-C4' energy: -16.533
flat angles C4'-P-C4' energy: -12.790
flat angles P-C4'-P energy: -9.881
tors. eta vs tors. theta energy: -0.700
Dist. restrs. and SS energy: 12.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -234.103882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.103882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.494339 (E_RNA)
where:
Base-Base interactions energy: -146.922
where: short stacking energy: -71.874
Base-Backbone interact. energy: -0.409
local terms energy: -90.218776
where:
bonds (distance) C4'-P energy: -18.934
bonds (distance) P-C4' energy: -19.700
flat angles C4'-P-C4' energy: -21.339
flat angles P-C4'-P energy: -11.069
tors. eta vs tors. theta energy: -19.177
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -232.235790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.235790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.391146 (E_RNA)
where:
Base-Base interactions energy: -155.088
where: short stacking energy: -69.975
Base-Backbone interact. energy: -0.360
local terms energy: -77.481583
where:
bonds (distance) C4'-P energy: -14.309
bonds (distance) P-C4' energy: -15.173
flat angles C4'-P-C4' energy: -19.246
flat angles P-C4'-P energy: -8.050
tors. eta vs tors. theta energy: -20.703
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -214.376955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.376955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.581813 (E_RNA)
where:
Base-Base interactions energy: -136.056
where: short stacking energy: -56.688
Base-Backbone interact. energy: -0.540
local terms energy: -79.648431
where:
bonds (distance) C4'-P energy: -15.258
bonds (distance) P-C4' energy: -20.849
flat angles C4'-P-C4' energy: -18.640
flat angles P-C4'-P energy: -6.393
tors. eta vs tors. theta energy: -18.508
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -194.775713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.775713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.362069 (E_RNA)
where:
Base-Base interactions energy: -124.589
where: short stacking energy: -52.677
Base-Backbone interact. energy: -0.532
local terms energy: -71.396476
where:
bonds (distance) C4'-P energy: -9.107
bonds (distance) P-C4' energy: -18.917
flat angles C4'-P-C4' energy: -17.153
flat angles P-C4'-P energy: -10.671
tors. eta vs tors. theta energy: -15.549
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -178.948624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.948624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.094425 (E_RNA)
where:
Base-Base interactions energy: -126.027
where: short stacking energy: -47.102
Base-Backbone interact. energy: -0.855
local terms energy: -52.211604
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -13.273
flat angles C4'-P-C4' energy: -8.573
flat angles P-C4'-P energy: -13.906
tors. eta vs tors. theta energy: -8.756
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: 6, replica: 2
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -205.484631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.484631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.765864 (E_RNA)
where:
Base-Base interactions energy: -132.566
where: short stacking energy: -51.460
Base-Backbone interact. energy: -0.158
local terms energy: -73.042205
where:
bonds (distance) C4'-P energy: -13.667
bonds (distance) P-C4' energy: -17.260
flat angles C4'-P-C4' energy: -15.950
flat angles P-C4'-P energy: -9.031
tors. eta vs tors. theta energy: -17.134
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: 7, replica: 5
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -154.515384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.515384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.893147 (E_RNA)
where:
Base-Base interactions energy: -99.461
where: short stacking energy: -33.755
Base-Backbone interact. energy: 0.165
local terms energy: -59.390460
where:
bonds (distance) C4'-P energy: -13.477
bonds (distance) P-C4' energy: -7.666
flat angles C4'-P-C4' energy: -10.945
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -13.720
Dist. restrs. and SS energy: 3.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -130.101443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.101443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.660137 (E_RNA)
where:
Base-Base interactions energy: -89.617
where: short stacking energy: -32.737
Base-Backbone interact. energy: -0.158
local terms energy: -43.884640
where:
bonds (distance) C4'-P energy: -14.386
bonds (distance) P-C4' energy: -10.672
flat angles C4'-P-C4' energy: -3.159
flat angles P-C4'-P energy: -11.093
tors. eta vs tors. theta energy: -4.575
Dist. restrs. and SS energy: 3.559 (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: 1
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -234.588284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.588284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.845113 (E_RNA)
where:
Base-Base interactions energy: -154.313
where: short stacking energy: -71.419
Base-Backbone interact. energy: -0.238
local terms energy: -81.273712
where:
bonds (distance) C4'-P energy: -15.238
bonds (distance) P-C4' energy: -15.468
flat angles C4'-P-C4' energy: -16.538
flat angles P-C4'-P energy: -13.391
tors. eta vs tors. theta energy: -20.639
Dist. restrs. and SS energy: 0.257 (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: 4
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -222.314482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.314482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.183863 (E_RNA)
where:
Base-Base interactions energy: -145.198
where: short stacking energy: -56.063
Base-Backbone interact. energy: -0.262
local terms energy: -78.723826
where:
bonds (distance) C4'-P energy: -17.908
bonds (distance) P-C4' energy: -17.964
flat angles C4'-P-C4' energy: -14.897
flat angles P-C4'-P energy: -12.650
tors. eta vs tors. theta energy: -15.305
Dist. restrs. and SS energy: 1.869 (S_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: -209.962583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.962583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.265441 (E_RNA)
where:
Base-Base interactions energy: -128.031
where: short stacking energy: -50.862
Base-Backbone interact. energy: -0.708
local terms energy: -81.578947
where:
bonds (distance) C4'-P energy: -17.598
bonds (distance) P-C4' energy: -18.037
flat angles C4'-P-C4' energy: -17.814
flat angles P-C4'-P energy: -12.404
tors. eta vs tors. theta energy: -15.726
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -211.084981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.084981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.547499 (E_RNA)
where:
Base-Base interactions energy: -137.995
where: short stacking energy: -55.460
Base-Backbone interact. energy: -0.096
local terms energy: -74.246161
where:
bonds (distance) C4'-P energy: -14.570
bonds (distance) P-C4' energy: -14.755
flat angles C4'-P-C4' energy: -14.820
flat angles P-C4'-P energy: -11.999
tors. eta vs tors. theta energy: -18.102
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -206.972606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.972606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.326668 (E_RNA)
where:
Base-Base interactions energy: -136.522
where: short stacking energy: -60.635
Base-Backbone interact. energy: -0.332
local terms energy: -70.472885
where:
bonds (distance) C4'-P energy: -15.752
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -17.327
flat angles P-C4'-P energy: -12.143
tors. eta vs tors. theta energy: -16.418
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -184.348017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.348017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.513404 (E_RNA)
where:
Base-Base interactions energy: -119.419
where: short stacking energy: -47.157
Base-Backbone interact. energy: -0.691
local terms energy: -64.403776
where:
bonds (distance) C4'-P energy: -14.741
bonds (distance) P-C4' energy: -16.031
flat angles C4'-P-C4' energy: -11.867
flat angles P-C4'-P energy: -7.673
tors. eta vs tors. theta energy: -14.091
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: 7, replica: 5
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -135.627892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.627892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.164637 (E_RNA)
where:
Base-Base interactions energy: -82.424
where: short stacking energy: -32.507
Base-Backbone interact. energy: -0.203
local terms energy: -58.537361
where:
bonds (distance) C4'-P energy: -14.917
bonds (distance) P-C4' energy: -15.972
flat angles C4'-P-C4' energy: -16.943
flat angles P-C4'-P energy: -3.907
tors. eta vs tors. theta energy: -6.798
Dist. restrs. and SS energy: 5.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -114.349610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.349610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.698382 (E_RNA)
where:
Base-Base interactions energy: -73.744
where: short stacking energy: -30.229
Base-Backbone interact. energy: -0.099
local terms energy: -43.855613
where:
bonds (distance) C4'-P energy: -9.043
bonds (distance) P-C4' energy: -8.492
flat angles C4'-P-C4' energy: -10.108
flat angles P-C4'-P energy: -7.836
tors. eta vs tors. theta energy: -8.376
Dist. restrs. and SS energy: 3.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -238.063840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.063840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.176206 (E_RNA)
where:
Base-Base interactions energy: -161.227
where: short stacking energy: -72.637
Base-Backbone interact. energy: -0.182
local terms energy: -78.567122
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -15.915
flat angles C4'-P-C4' energy: -17.975
flat angles P-C4'-P energy: -10.429
tors. eta vs tors. theta energy: -18.191
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -219.855763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.855763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.181213 (E_RNA)
where:
Base-Base interactions energy: -145.572
where: short stacking energy: -63.606
Base-Backbone interact. energy: 1.543
local terms energy: -77.086009
where:
bonds (distance) C4'-P energy: -17.585
bonds (distance) P-C4' energy: -15.468
flat angles C4'-P-C4' energy: -13.470
flat angles P-C4'-P energy: -11.850
tors. eta vs tors. theta energy: -18.714
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -213.823529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.823529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.234282 (E_RNA)
where:
Base-Base interactions energy: -147.390
where: short stacking energy: -71.821
Base-Backbone interact. energy: -0.362
local terms energy: -67.481963
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -11.245
flat angles C4'-P-C4' energy: -14.594
flat angles P-C4'-P energy: -7.372
tors. eta vs tors. theta energy: -18.380
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -206.261433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.261433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.784503 (E_RNA)
where:
Base-Base interactions energy: -128.767
where: short stacking energy: -49.679
Base-Backbone interact. energy: -0.194
local terms energy: -78.182050
where:
bonds (distance) C4'-P energy: -15.398
bonds (distance) P-C4' energy: -15.236
flat angles C4'-P-C4' energy: -18.870
flat angles P-C4'-P energy: -13.255
tors. eta vs tors. theta energy: -15.423
Dist. restrs. and SS energy: 0.523 (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: 7
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -193.801005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.801005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.196235 (E_RNA)
where:
Base-Base interactions energy: -129.117
where: short stacking energy: -37.874
Base-Backbone interact. energy: -1.562
local terms energy: -66.753558
where:
bonds (distance) C4'-P energy: -13.648
bonds (distance) P-C4' energy: -14.928
flat angles C4'-P-C4' energy: -15.245
flat angles P-C4'-P energy: -12.872
tors. eta vs tors. theta energy: -10.061
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.237 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -176.487323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.487323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.008763 (E_RNA)
where:
Base-Base interactions energy: -127.387
where: short stacking energy: -49.024
Base-Backbone interact. energy: -0.799
local terms energy: -48.822502
where:
bonds (distance) C4'-P energy: -13.110
bonds (distance) P-C4' energy: -13.913
flat angles C4'-P-C4' energy: -5.068
flat angles P-C4'-P energy: -6.511
tors. eta vs tors. theta energy: -10.221
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -136.263894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.263894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.879867 (E_RNA)
where:
Base-Base interactions energy: -91.906
where: short stacking energy: -31.856
Base-Backbone interact. energy: -0.233
local terms energy: -49.741704
where:
bonds (distance) C4'-P energy: -13.860
bonds (distance) P-C4' energy: -9.495
flat angles C4'-P-C4' energy: -9.917
flat angles P-C4'-P energy: -7.393
tors. eta vs tors. theta energy: -9.077
Dist. restrs. and SS energy: 5.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -130.757580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.757580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.577066 (E_RNA)
where:
Base-Base interactions energy: -89.213
where: short stacking energy: -26.701
Base-Backbone interact. energy: -0.074
local terms energy: -44.009353
where:
bonds (distance) C4'-P energy: -8.133
bonds (distance) P-C4' energy: -11.342
flat angles C4'-P-C4' energy: -9.254
flat angles P-C4'-P energy: -13.222
tors. eta vs tors. theta energy: -2.058
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -236.238985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.238985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.316548 (E_RNA)
where:
Base-Base interactions energy: -152.041
where: short stacking energy: -67.850
Base-Backbone interact. energy: -0.241
local terms energy: -84.035066
where:
bonds (distance) C4'-P energy: -17.270
bonds (distance) P-C4' energy: -18.621
flat angles C4'-P-C4' energy: -19.559
flat angles P-C4'-P energy: -8.955
tors. eta vs tors. theta energy: -19.629
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -222.957958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.957958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.258347 (E_RNA)
where:
Base-Base interactions energy: -140.191
where: short stacking energy: -56.609
Base-Backbone interact. energy: -0.024
local terms energy: -83.311792
where:
bonds (distance) C4'-P energy: -17.927
bonds (distance) P-C4' energy: -19.159
flat angles C4'-P-C4' energy: -16.879
flat angles P-C4'-P energy: -10.498
tors. eta vs tors. theta energy: -18.849
Dist. restrs. and SS energy: 0.300 (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: 2
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -206.371378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.371378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.515186 (E_RNA)
where:
Base-Base interactions energy: -135.745
where: short stacking energy: -51.327
Base-Backbone interact. energy: -0.206
local terms energy: -71.052587
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -9.946
flat angles C4'-P-C4' energy: -14.069
flat angles P-C4'-P energy: -13.419
tors. eta vs tors. theta energy: -17.922
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -213.430471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.430471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.281119 (E_RNA)
where:
Base-Base interactions energy: -141.794
where: short stacking energy: -64.128
Base-Backbone interact. energy: -0.259
local terms energy: -72.446238
where:
bonds (distance) C4'-P energy: -9.851
bonds (distance) P-C4' energy: -13.909
flat angles C4'-P-C4' energy: -15.116
flat angles P-C4'-P energy: -14.460
tors. eta vs tors. theta energy: -19.109
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -183.455540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.455540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.895797 (E_RNA)
where:
Base-Base interactions energy: -125.913
where: short stacking energy: -34.836
Base-Backbone interact. energy: -0.674
local terms energy: -60.428993
where:
bonds (distance) C4'-P energy: -7.119
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -14.864
flat angles P-C4'-P energy: -10.353
tors. eta vs tors. theta energy: -8.501
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.120 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -182.367716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.367716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.389690 (E_RNA)
where:
Base-Base interactions energy: -127.594
where: short stacking energy: -42.612
Base-Backbone interact. energy: -0.831
local terms energy: -53.965026
where:
bonds (distance) C4'-P energy: -13.059
bonds (distance) P-C4' energy: -20.637
flat angles C4'-P-C4' energy: -11.330
flat angles P-C4'-P energy: -5.437
tors. eta vs tors. theta energy: -3.501
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: 7, replica: 5
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -146.223576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.223576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.969027 (E_RNA)
where:
Base-Base interactions energy: -95.039
where: short stacking energy: -36.221
Base-Backbone interact. energy: -0.402
local terms energy: -54.528395
where:
bonds (distance) C4'-P energy: -11.592
bonds (distance) P-C4' energy: -20.788
flat angles C4'-P-C4' energy: -7.363
flat angles P-C4'-P energy: -11.735
tors. eta vs tors. theta energy: -3.050
Dist. restrs. and SS energy: 3.745 (S_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: 410
Temperature: 1.350000
Total energy: -161.351766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.351766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.254348 (E_RNA)
where:
Base-Base interactions energy: -106.507
where: short stacking energy: -37.010
Base-Backbone interact. energy: -0.361
local terms energy: -56.386421
where:
bonds (distance) C4'-P energy: -13.042
bonds (distance) P-C4' energy: -14.756
flat angles C4'-P-C4' energy: -17.342
flat angles P-C4'-P energy: -5.884
tors. eta vs tors. theta energy: -5.362
Dist. restrs. and SS energy: 1.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -234.477449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.477449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.677891 (E_RNA)
where:
Base-Base interactions energy: -161.705
where: short stacking energy: -66.942
Base-Backbone interact. energy: -0.376
local terms energy: -73.085138
where:
bonds (distance) C4'-P energy: -13.154
bonds (distance) P-C4' energy: -14.412
flat angles C4'-P-C4' energy: -14.682
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -17.338
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -230.074235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.074235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.152661 (E_RNA)
where:
Base-Base interactions energy: -152.965
where: short stacking energy: -65.711
Base-Backbone interact. energy: -0.348
local terms energy: -76.839064
where:
bonds (distance) C4'-P energy: -11.086
bonds (distance) P-C4' energy: -18.303
flat angles C4'-P-C4' energy: -16.233
flat angles P-C4'-P energy: -13.301
tors. eta vs tors. theta energy: -17.917
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: 411
Temperature: 1.028571
Total energy: -209.796259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.796259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.500851 (E_RNA)
where:
Base-Base interactions energy: -137.558
where: short stacking energy: -54.448
Base-Backbone interact. energy: -0.268
local terms energy: -72.674790
where:
bonds (distance) C4'-P energy: -15.377
bonds (distance) P-C4' energy: -18.554
flat angles C4'-P-C4' energy: -7.715
flat angles P-C4'-P energy: -15.772
tors. eta vs tors. theta energy: -15.257
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: 4
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -213.793697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.793697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.728644 (E_RNA)
where:
Base-Base interactions energy: -140.425
where: short stacking energy: -55.257
Base-Backbone interact. energy: 0.460
local terms energy: -75.763087
where:
bonds (distance) C4'-P energy: -18.143
bonds (distance) P-C4' energy: -15.260
flat angles C4'-P-C4' energy: -16.468
flat angles P-C4'-P energy: -7.882
tors. eta vs tors. theta energy: -18.010
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: 5, replica: 7
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -188.494441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.494441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.912157 (E_RNA)
where:
Base-Base interactions energy: -128.180
where: short stacking energy: -48.139
Base-Backbone interact. energy: -0.856
local terms energy: -60.754140
where:
bonds (distance) C4'-P energy: -10.887
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -17.314
flat angles P-C4'-P energy: -11.069
tors. eta vs tors. theta energy: -5.719
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -178.411584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.411584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.113811 (E_RNA)
where:
Base-Base interactions energy: -118.031
where: short stacking energy: -45.674
Base-Backbone interact. energy: -0.773
local terms energy: -60.309755
where:
bonds (distance) C4'-P energy: -9.145
bonds (distance) P-C4' energy: -19.032
flat angles C4'-P-C4' energy: -16.351
flat angles P-C4'-P energy: -8.731
tors. eta vs tors. theta energy: -7.052
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: 5
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -159.123023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.123023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.975336 (E_RNA)
where:
Base-Base interactions energy: -104.054
where: short stacking energy: -32.765
Base-Backbone interact. energy: 0.147
local terms energy: -58.067481
where:
bonds (distance) C4'-P energy: -10.803
bonds (distance) P-C4' energy: -16.797
flat angles C4'-P-C4' energy: -15.723
flat angles P-C4'-P energy: -7.578
tors. eta vs tors. theta energy: -7.166
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -162.914902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.914902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.019730 (E_RNA)
where:
Base-Base interactions energy: -100.227
where: short stacking energy: -37.745
Base-Backbone interact. energy: -0.596
local terms energy: -64.196721
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -14.917
flat angles C4'-P-C4' energy: -16.598
flat angles P-C4'-P energy: -7.813
tors. eta vs tors. theta energy: -9.041
Dist. restrs. and SS energy: 2.105 (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: 2
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -225.514053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.514053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.613066 (E_RNA)
where:
Base-Base interactions energy: -146.490
where: short stacking energy: -58.910
Base-Backbone interact. energy: -0.702
local terms energy: -78.420579
where:
bonds (distance) C4'-P energy: -17.912
bonds (distance) P-C4' energy: -14.963
flat angles C4'-P-C4' energy: -17.243
flat angles P-C4'-P energy: -15.294
tors. eta vs tors. theta energy: -13.009
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -229.261699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.261699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.518591 (E_RNA)
where:
Base-Base interactions energy: -151.972
where: short stacking energy: -59.833
Base-Backbone interact. energy: -0.266
local terms energy: -77.280119
where:
bonds (distance) C4'-P energy: -16.671
bonds (distance) P-C4' energy: -12.833
flat angles C4'-P-C4' energy: -18.529
flat angles P-C4'-P energy: -10.617
tors. eta vs tors. theta energy: -18.631
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -212.842881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.842881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.880508 (E_RNA)
where:
Base-Base interactions energy: -149.811
where: short stacking energy: -60.153
Base-Backbone interact. energy: 0.293
local terms energy: -63.362196
where:
bonds (distance) C4'-P energy: -6.630
bonds (distance) P-C4' energy: -13.562
flat angles C4'-P-C4' energy: -18.238
flat angles P-C4'-P energy: -12.216
tors. eta vs tors. theta energy: -12.716
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -194.855850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.855850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.685047 (E_RNA)
where:
Base-Base interactions energy: -131.099
where: short stacking energy: -55.125
Base-Backbone interact. energy: -0.106
local terms energy: -65.607705
where:
bonds (distance) C4'-P energy: -11.312
bonds (distance) P-C4' energy: -15.559
flat angles C4'-P-C4' energy: -10.458
flat angles P-C4'-P energy: -14.051
tors. eta vs tors. theta energy: -14.228
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -189.269836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.269836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.770661 (E_RNA)
where:
Base-Base interactions energy: -127.154
where: short stacking energy: -42.962
Base-Backbone interact. energy: -0.786
local terms energy: -63.894682
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -17.468
flat angles C4'-P-C4' energy: -12.659
flat angles P-C4'-P energy: -8.853
tors. eta vs tors. theta energy: -7.392
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -176.757728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.757728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.484847 (E_RNA)
where:
Base-Base interactions energy: -116.980
where: short stacking energy: -41.914
Base-Backbone interact. energy: -1.241
local terms energy: -59.457375
where:
bonds (distance) C4'-P energy: -11.988
bonds (distance) P-C4' energy: -13.757
flat angles C4'-P-C4' energy: -12.925
flat angles P-C4'-P energy: -10.187
tors. eta vs tors. theta energy: -10.600
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -166.669479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.669479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.037886 (E_RNA)
where:
Base-Base interactions energy: -106.531
where: short stacking energy: -42.364
Base-Backbone interact. energy: -0.508
local terms energy: -64.998203
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -10.715
flat angles C4'-P-C4' energy: -13.385
flat angles P-C4'-P energy: -10.131
tors. eta vs tors. theta energy: -11.022
Dist. restrs. and SS energy: 5.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -140.920343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.920343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.129633 (E_RNA)
where:
Base-Base interactions energy: -103.041
where: short stacking energy: -40.847
Base-Backbone interact. energy: 0.314
local terms energy: -41.402965
where:
bonds (distance) C4'-P energy: -13.918
bonds (distance) P-C4' energy: -12.352
flat angles C4'-P-C4' energy: -8.143
flat angles P-C4'-P energy: 2.515
tors. eta vs tors. theta energy: -9.505
Dist. restrs. and SS energy: 3.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -227.019442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.019442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.153741 (E_RNA)
where:
Base-Base interactions energy: -151.340
where: short stacking energy: -62.514
Base-Backbone interact. energy: -0.438
local terms energy: -75.477651
where:
bonds (distance) C4'-P energy: -12.438
bonds (distance) P-C4' energy: -18.023
flat angles C4'-P-C4' energy: -17.494
flat angles P-C4'-P energy: -13.402
tors. eta vs tors. theta energy: -14.122
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -223.232629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.232629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.263514 (E_RNA)
where:
Base-Base interactions energy: -151.054
where: short stacking energy: -65.283
Base-Backbone interact. energy: -0.368
local terms energy: -72.271996
where:
bonds (distance) C4'-P energy: -16.947
bonds (distance) P-C4' energy: -16.177
flat angles C4'-P-C4' energy: -12.600
flat angles P-C4'-P energy: -12.462
tors. eta vs tors. theta energy: -14.087
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -215.088835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.088835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.301892 (E_RNA)
where:
Base-Base interactions energy: -144.414
where: short stacking energy: -51.253
Base-Backbone interact. energy: -0.025
local terms energy: -70.863328
where:
bonds (distance) C4'-P energy: -15.255
bonds (distance) P-C4' energy: -17.138
flat angles C4'-P-C4' energy: -16.391
flat angles P-C4'-P energy: -8.880
tors. eta vs tors. theta energy: -13.199
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -188.842852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.842852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.959881 (E_RNA)
where:
Base-Base interactions energy: -128.751
where: short stacking energy: -45.833
Base-Backbone interact. energy: -0.211
local terms energy: -61.969434
where:
bonds (distance) C4'-P energy: -15.491
bonds (distance) P-C4' energy: -12.565
flat angles C4'-P-C4' energy: -12.488
flat angles P-C4'-P energy: -11.233
tors. eta vs tors. theta energy: -10.193
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -197.960505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.960505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.492741 (E_RNA)
where:
Base-Base interactions energy: -128.771
where: short stacking energy: -57.469
Base-Backbone interact. energy: -0.045
local terms energy: -73.535066
where:
bonds (distance) C4'-P energy: -18.657
bonds (distance) P-C4' energy: -9.379
flat angles C4'-P-C4' energy: -18.522
flat angles P-C4'-P energy: -12.819
tors. eta vs tors. theta energy: -14.158
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -185.958134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.958134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.877609 (E_RNA)
where:
Base-Base interactions energy: -125.704
where: short stacking energy: -52.549
Base-Backbone interact. energy: -0.843
local terms energy: -60.331517
where:
bonds (distance) C4'-P energy: -12.906
bonds (distance) P-C4' energy: -9.344
flat angles C4'-P-C4' energy: -17.337
flat angles P-C4'-P energy: -11.775
tors. eta vs tors. theta energy: -8.969
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: 8
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -159.590873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.590873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.865315 (E_RNA)
where:
Base-Base interactions energy: -88.069
where: short stacking energy: -35.765
Base-Backbone interact. energy: -0.722
local terms energy: -75.073467
where:
bonds (distance) C4'-P energy: -16.455
bonds (distance) P-C4' energy: -19.463
flat angles C4'-P-C4' energy: -18.379
flat angles P-C4'-P energy: -13.710
tors. eta vs tors. theta energy: -7.067
Dist. restrs. and SS energy: 4.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -135.956385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.956385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.439401 (E_RNA)
where:
Base-Base interactions energy: -86.877
where: short stacking energy: -27.423
Base-Backbone interact. energy: 0.387
local terms energy: -51.949802
where:
bonds (distance) C4'-P energy: -8.473
bonds (distance) P-C4' energy: -18.636
flat angles C4'-P-C4' energy: -12.498
flat angles P-C4'-P energy: -9.066
tors. eta vs tors. theta energy: -3.277
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: 1
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -244.747112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.747112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.945325 (E_RNA)
where:
Base-Base interactions energy: -156.375
where: short stacking energy: -70.911
Base-Backbone interact. energy: -0.326
local terms energy: -88.656580
where:
bonds (distance) C4'-P energy: -15.325
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -19.194
flat angles P-C4'-P energy: -15.702
tors. eta vs tors. theta energy: -19.577
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -222.813592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.813592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.902045 (E_RNA)
where:
Base-Base interactions energy: -145.479
where: short stacking energy: -58.895
Base-Backbone interact. energy: -0.372
local terms energy: -77.050879
where:
bonds (distance) C4'-P energy: -17.123
bonds (distance) P-C4' energy: -18.222
flat angles C4'-P-C4' energy: -13.467
flat angles P-C4'-P energy: -11.893
tors. eta vs tors. theta energy: -16.346
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -203.259031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.259031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.585076 (E_RNA)
where:
Base-Base interactions energy: -138.175
where: short stacking energy: -50.763
Base-Backbone interact. energy: -0.539
local terms energy: -64.871239
where:
bonds (distance) C4'-P energy: -14.200
bonds (distance) P-C4' energy: -17.037
flat angles C4'-P-C4' energy: -10.146
flat angles P-C4'-P energy: -10.419
tors. eta vs tors. theta energy: -13.069
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -193.000115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.000115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.087850 (E_RNA)
where:
Base-Base interactions energy: -129.706
where: short stacking energy: -47.509
Base-Backbone interact. energy: -1.010
local terms energy: -63.372212
where:
bonds (distance) C4'-P energy: -11.301
bonds (distance) P-C4' energy: -16.547
flat angles C4'-P-C4' energy: -17.275
flat angles P-C4'-P energy: -9.582
tors. eta vs tors. theta energy: -8.667
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: 4
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -188.586189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.586189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.987843 (E_RNA)
where:
Base-Base interactions energy: -116.631
where: short stacking energy: -51.149
Base-Backbone interact. energy: -0.056
local terms energy: -75.812694
where:
bonds (distance) C4'-P energy: -13.086
bonds (distance) P-C4' energy: -20.218
flat angles C4'-P-C4' energy: -17.784
flat angles P-C4'-P energy: -12.319
tors. eta vs tors. theta energy: -12.406
Dist. restrs. and SS energy: 3.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -153.245439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.245439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.702546 (E_RNA)
where:
Base-Base interactions energy: -100.681
where: short stacking energy: -51.961
Base-Backbone interact. energy: 0.806
local terms energy: -57.827491
where:
bonds (distance) C4'-P energy: -9.717
bonds (distance) P-C4' energy: -8.482
flat angles C4'-P-C4' energy: -17.383
flat angles P-C4'-P energy: -9.500
tors. eta vs tors. theta energy: -12.745
Dist. restrs. and SS energy: 4.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -158.846565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.846565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.596301 (E_RNA)
where:
Base-Base interactions energy: -106.707
where: short stacking energy: -35.230
Base-Backbone interact. energy: 1.414
local terms energy: -54.694084
where:
bonds (distance) C4'-P energy: -13.545
bonds (distance) P-C4' energy: -11.299
flat angles C4'-P-C4' energy: -14.769
flat angles P-C4'-P energy: -12.702
tors. eta vs tors. theta energy: -2.378
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -121.388645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.388645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.272927 (E_RNA)
where:
Base-Base interactions energy: -88.262
where: short stacking energy: -40.948
Base-Backbone interact. energy: -1.400
local terms energy: -35.610402
where:
bonds (distance) C4'-P energy: -2.092
bonds (distance) P-C4' energy: -10.014
flat angles C4'-P-C4' energy: -12.102
flat angles P-C4'-P energy: -2.928
tors. eta vs tors. theta energy: -8.474
Dist. restrs. and SS energy: 3.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -237.511677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.511677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.952477 (E_RNA)
where:
Base-Base interactions energy: -152.486
where: short stacking energy: -70.527
Base-Backbone interact. energy: -1.322
local terms energy: -84.144579
where:
bonds (distance) C4'-P energy: -16.793
bonds (distance) P-C4' energy: -19.432
flat angles C4'-P-C4' energy: -17.571
flat angles P-C4'-P energy: -11.023
tors. eta vs tors. theta energy: -19.325
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -215.008476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.008476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.178012 (E_RNA)
where:
Base-Base interactions energy: -137.435
where: short stacking energy: -48.672
Base-Backbone interact. energy: -0.826
local terms energy: -77.294891
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -15.123
flat angles P-C4'-P energy: -9.529
tors. eta vs tors. theta energy: -16.992
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -209.650812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.650812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.696252 (E_RNA)
where:
Base-Base interactions energy: -137.270
where: short stacking energy: -48.486
Base-Backbone interact. energy: -0.566
local terms energy: -72.191699
where:
bonds (distance) C4'-P energy: -16.673
bonds (distance) P-C4' energy: -16.075
flat angles C4'-P-C4' energy: -15.717
flat angles P-C4'-P energy: -7.741
tors. eta vs tors. theta energy: -15.985
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -181.344141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.344141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.441405 (E_RNA)
where:
Base-Base interactions energy: -113.247
where: short stacking energy: -51.027
Base-Backbone interact. energy: -0.010
local terms energy: -70.203706
where:
bonds (distance) C4'-P energy: -17.712
bonds (distance) P-C4' energy: -12.355
flat angles C4'-P-C4' energy: -17.803
flat angles P-C4'-P energy: -10.018
tors. eta vs tors. theta energy: -12.315
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -195.573239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.573239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.584656 (E_RNA)
where:
Base-Base interactions energy: -128.992
where: short stacking energy: -41.352
Base-Backbone interact. energy: -1.176
local terms energy: -66.734155
where:
bonds (distance) C4'-P energy: -14.529
bonds (distance) P-C4' energy: -17.607
flat angles C4'-P-C4' energy: -15.681
flat angles P-C4'-P energy: -9.479
tors. eta vs tors. theta energy: -9.438
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -158.942260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.942260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.748299 (E_RNA)
where:
Base-Base interactions energy: -97.465
where: short stacking energy: -51.068
Base-Backbone interact. energy: -0.446
local terms energy: -64.836675
where:
bonds (distance) C4'-P energy: -13.821
bonds (distance) P-C4' energy: -12.796
flat angles C4'-P-C4' energy: -14.108
flat angles P-C4'-P energy: -10.122
tors. eta vs tors. theta energy: -13.990
Dist. restrs. and SS energy: 3.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -161.209628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.209628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.731634 (E_RNA)
where:
Base-Base interactions energy: -108.304
where: short stacking energy: -38.633
Base-Backbone interact. energy: -0.514
local terms energy: -53.913780
where:
bonds (distance) C4'-P energy: -11.937
bonds (distance) P-C4' energy: -14.360
flat angles C4'-P-C4' energy: -7.656
flat angles P-C4'-P energy: -12.405
tors. eta vs tors. theta energy: -7.556
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -123.870704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.870704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.063717 (E_RNA)
where:
Base-Base interactions energy: -73.574
where: short stacking energy: -24.404
Base-Backbone interact. energy: -1.009
local terms energy: -55.481300
where:
bonds (distance) C4'-P energy: -12.040
bonds (distance) P-C4' energy: -15.064
flat angles C4'-P-C4' energy: -11.802
flat angles P-C4'-P energy: -11.724
tors. eta vs tors. theta energy: -4.852
Dist. restrs. and SS energy: 6.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -242.868794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.868794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.607011 (E_RNA)
where:
Base-Base interactions energy: -159.056
where: short stacking energy: -70.699
Base-Backbone interact. energy: -1.015
local terms energy: -83.536136
where:
bonds (distance) C4'-P energy: -14.637
bonds (distance) P-C4' energy: -17.543
flat angles C4'-P-C4' energy: -15.006
flat angles P-C4'-P energy: -13.852
tors. eta vs tors. theta energy: -22.498
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -213.569982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.569982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.925837 (E_RNA)
where:
Base-Base interactions energy: -139.973
where: short stacking energy: -48.544
Base-Backbone interact. energy: 1.504
local terms energy: -75.456223
where:
bonds (distance) C4'-P energy: -12.603
bonds (distance) P-C4' energy: -19.682
flat angles C4'-P-C4' energy: -20.089
flat angles P-C4'-P energy: -10.582
tors. eta vs tors. theta energy: -12.499
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: 2
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -220.660603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.660603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.847500 (E_RNA)
where:
Base-Base interactions energy: -141.305
where: short stacking energy: -57.875
Base-Backbone interact. energy: 1.034
local terms energy: -80.914644
where:
bonds (distance) C4'-P energy: -17.121
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -17.216
flat angles P-C4'-P energy: -11.721
tors. eta vs tors. theta energy: -16.929
Dist. restrs. and SS energy: 0.187 (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: 4
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -197.599838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.599838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.023564 (E_RNA)
where:
Base-Base interactions energy: -130.600
where: short stacking energy: -56.614
Base-Backbone interact. energy: -0.004
local terms energy: -69.331734
where:
bonds (distance) C4'-P energy: -13.263
bonds (distance) P-C4' energy: -11.405
flat angles C4'-P-C4' energy: -14.266
flat angles P-C4'-P energy: -12.602
tors. eta vs tors. theta energy: -17.795
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -196.265205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.265205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.677897 (E_RNA)
where:
Base-Base interactions energy: -130.313
where: short stacking energy: -42.214
Base-Backbone interact. energy: -1.092
local terms energy: -66.744617
where:
bonds (distance) C4'-P energy: -9.808
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -18.128
flat angles P-C4'-P energy: -10.755
tors. eta vs tors. theta energy: -8.758
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -136.205576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.205576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.287337 (E_RNA)
where:
Base-Base interactions energy: -86.316
where: short stacking energy: -33.708
Base-Backbone interact. energy: -0.519
local terms energy: -53.451535
where:
bonds (distance) C4'-P energy: -12.107
bonds (distance) P-C4' energy: -13.669
flat angles C4'-P-C4' energy: -7.278
flat angles P-C4'-P energy: -10.477
tors. eta vs tors. theta energy: -9.920
Dist. restrs. and SS energy: 4.082 (S_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: -140.739755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.739755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.774737 (E_RNA)
where:
Base-Base interactions energy: -89.063
where: short stacking energy: -34.644
Base-Backbone interact. energy: -1.326
local terms energy: -54.385447
where:
bonds (distance) C4'-P energy: -13.013
bonds (distance) P-C4' energy: -14.042
flat angles C4'-P-C4' energy: -14.051
flat angles P-C4'-P energy: -7.368
tors. eta vs tors. theta energy: -5.912
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: 5
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -144.574634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.574634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.080380 (E_RNA)
where:
Base-Base interactions energy: -91.324
where: short stacking energy: -32.166
Base-Backbone interact. energy: 1.197
local terms energy: -58.953476
where:
bonds (distance) C4'-P energy: -11.639
bonds (distance) P-C4' energy: -15.485
flat angles C4'-P-C4' energy: -15.928
flat angles P-C4'-P energy: -11.885
tors. eta vs tors. theta energy: -4.016
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: 1, replica: 1
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -249.846559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.846559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.102885 (E_RNA)
where:
Base-Base interactions energy: -164.909
where: short stacking energy: -72.894
Base-Backbone interact. energy: -0.270
local terms energy: -84.923391
where:
bonds (distance) C4'-P energy: -15.991
bonds (distance) P-C4' energy: -16.842
flat angles C4'-P-C4' energy: -16.761
flat angles P-C4'-P energy: -15.136
tors. eta vs tors. theta energy: -20.193
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: 6
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -215.207813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.207813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.515691 (E_RNA)
where:
Base-Base interactions energy: -134.375
where: short stacking energy: -47.763
Base-Backbone interact. energy: -0.960
local terms energy: -80.180592
where:
bonds (distance) C4'-P energy: -18.195
bonds (distance) P-C4' energy: -19.788
flat angles C4'-P-C4' energy: -18.557
flat angles P-C4'-P energy: -10.740
tors. eta vs tors. theta energy: -12.901
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: 2
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -219.964781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.964781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.101741 (E_RNA)
where:
Base-Base interactions energy: -140.651
where: short stacking energy: -56.299
Base-Backbone interact. energy: -0.661
local terms energy: -78.790262
where:
bonds (distance) C4'-P energy: -15.970
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -17.963
flat angles P-C4'-P energy: -10.120
tors. eta vs tors. theta energy: -16.965
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -204.059292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.059292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.318076 (E_RNA)
where:
Base-Base interactions energy: -132.412
where: short stacking energy: -51.491
Base-Backbone interact. energy: -2.182
local terms energy: -69.723748
where:
bonds (distance) C4'-P energy: -14.246
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -15.027
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -10.579
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -188.258774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.258774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.570834 (E_RNA)
where:
Base-Base interactions energy: -119.257
where: short stacking energy: -51.198
Base-Backbone interact. energy: -0.105
local terms energy: -73.122063
where:
bonds (distance) C4'-P energy: -15.513
bonds (distance) P-C4' energy: -18.628
flat angles C4'-P-C4' energy: -13.573
flat angles P-C4'-P energy: -5.476
tors. eta vs tors. theta energy: -19.932
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -140.767382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.767382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.353545 (E_RNA)
where:
Base-Base interactions energy: -87.603
where: short stacking energy: -41.782
Base-Backbone interact. energy: -0.458
local terms energy: -58.292290
where:
bonds (distance) C4'-P energy: -16.128
bonds (distance) P-C4' energy: -14.117
flat angles C4'-P-C4' energy: -11.254
flat angles P-C4'-P energy: -9.105
tors. eta vs tors. theta energy: -7.688
Dist. restrs. and SS energy: 5.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -129.658651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.658651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.374541 (E_RNA)
where:
Base-Base interactions energy: -80.352
where: short stacking energy: -26.267
Base-Backbone interact. energy: -1.097
local terms energy: -55.925294
where:
bonds (distance) C4'-P energy: -14.406
bonds (distance) P-C4' energy: -15.456
flat angles C4'-P-C4' energy: -11.768
flat angles P-C4'-P energy: -8.636
tors. eta vs tors. theta energy: -5.659
Dist. restrs. and SS energy: 7.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -142.098045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.098045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.370822 (E_RNA)
where:
Base-Base interactions energy: -88.172
where: short stacking energy: -22.315
Base-Backbone interact. energy: 2.548
local terms energy: -58.746292
where:
bonds (distance) C4'-P energy: -15.218
bonds (distance) P-C4' energy: -17.720
flat angles C4'-P-C4' energy: -12.613
flat angles P-C4'-P energy: -8.800
tors. eta vs tors. theta energy: -4.396
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: 1
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -254.543150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.543150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.635984 (E_RNA)
where:
Base-Base interactions energy: -165.567
where: short stacking energy: -73.301
Base-Backbone interact. energy: -0.351
local terms energy: -88.718079
where:
bonds (distance) C4'-P energy: -15.145
bonds (distance) P-C4' energy: -15.880
flat angles C4'-P-C4' energy: -19.118
flat angles P-C4'-P energy: -16.119
tors. eta vs tors. theta energy: -22.456
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -226.136260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.136260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.246270 (E_RNA)
where:
Base-Base interactions energy: -149.831
where: short stacking energy: -60.727
Base-Backbone interact. energy: 1.603
local terms energy: -78.247888
where:
bonds (distance) C4'-P energy: -15.892
bonds (distance) P-C4' energy: -16.843
flat angles C4'-P-C4' energy: -19.017
flat angles P-C4'-P energy: -11.285
tors. eta vs tors. theta energy: -15.212
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -211.283783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.283783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.724354 (E_RNA)
where:
Base-Base interactions energy: -140.117
where: short stacking energy: -55.390
Base-Backbone interact. energy: -1.127
local terms energy: -70.479688
where:
bonds (distance) C4'-P energy: -15.944
bonds (distance) P-C4' energy: -13.048
flat angles C4'-P-C4' energy: -16.354
flat angles P-C4'-P energy: -10.606
tors. eta vs tors. theta energy: -14.528
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -202.974150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.974150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.220895 (E_RNA)
where:
Base-Base interactions energy: -131.778
where: short stacking energy: -47.930
Base-Backbone interact. energy: -0.449
local terms energy: -71.096346
where:
bonds (distance) C4'-P energy: -13.909
bonds (distance) P-C4' energy: -16.373
flat angles C4'-P-C4' energy: -17.888
flat angles P-C4'-P energy: -10.929
tors. eta vs tors. theta energy: -11.997
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -154.268522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.268522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.602855 (E_RNA)
where:
Base-Base interactions energy: -98.906
where: short stacking energy: -36.764
Base-Backbone interact. energy: -0.874
local terms energy: -58.822973
where:
bonds (distance) C4'-P energy: -14.852
bonds (distance) P-C4' energy: -11.012
flat angles C4'-P-C4' energy: -15.596
flat angles P-C4'-P energy: -12.761
tors. eta vs tors. theta energy: -4.602
Dist. restrs. and SS energy: 4.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -199.134126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.134126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.587745 (E_RNA)
where:
Base-Base interactions energy: -134.915
where: short stacking energy: -59.481
Base-Backbone interact. energy: -0.099
local terms energy: -68.468139
where:
bonds (distance) C4'-P energy: -12.697
bonds (distance) P-C4' energy: -14.070
flat angles C4'-P-C4' energy: -16.283
flat angles P-C4'-P energy: -2.924
tors. eta vs tors. theta energy: -22.493
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.894 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -168.193918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.193918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.272959 (E_RNA)
where:
Base-Base interactions energy: -109.886
where: short stacking energy: -36.022
Base-Backbone interact. energy: -0.490
local terms energy: -58.896945
where:
bonds (distance) C4'-P energy: -16.416
bonds (distance) P-C4' energy: -13.123
flat angles C4'-P-C4' energy: -17.751
flat angles P-C4'-P energy: -2.932
tors. eta vs tors. theta energy: -8.675
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -105.209357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.209357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.627783 (E_RNA)
where:
Base-Base interactions energy: -65.696
where: short stacking energy: -7.644
Base-Backbone interact. energy: 0.482
local terms energy: -52.959372
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -6.547
flat angles P-C4'-P energy: -11.527
tors. eta vs tors. theta energy: 1.161
Dist. restrs. and SS energy: 12.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -241.471701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.471701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.658056 (E_RNA)
where:
Base-Base interactions energy: -157.254
where: short stacking energy: -69.777
Base-Backbone interact. energy: -0.391
local terms energy: -84.013304
where:
bonds (distance) C4'-P energy: -14.644
bonds (distance) P-C4' energy: -18.008
flat angles C4'-P-C4' energy: -17.986
flat angles P-C4'-P energy: -12.129
tors. eta vs tors. theta energy: -21.247
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -226.235583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.235583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.848368 (E_RNA)
where:
Base-Base interactions energy: -150.637
where: short stacking energy: -58.589
Base-Backbone interact. energy: -0.290
local terms energy: -75.921409
where:
bonds (distance) C4'-P energy: -16.429
bonds (distance) P-C4' energy: -14.813
flat angles C4'-P-C4' energy: -16.803
flat angles P-C4'-P energy: -12.993
tors. eta vs tors. theta energy: -14.883
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -207.178772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.178772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.485367 (E_RNA)
where:
Base-Base interactions energy: -136.441
where: short stacking energy: -56.590
Base-Backbone interact. energy: -0.294
local terms energy: -70.751193
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -14.423
flat angles C4'-P-C4' energy: -16.810
flat angles P-C4'-P energy: -9.027
tors. eta vs tors. theta energy: -14.236
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: 4, replica: 2
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -197.351209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.351209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.039811 (E_RNA)
where:
Base-Base interactions energy: -129.314
where: short stacking energy: -50.259
Base-Backbone interact. energy: 2.234
local terms energy: -74.709552
where:
bonds (distance) C4'-P energy: -16.650
bonds (distance) P-C4' energy: -17.942
flat angles C4'-P-C4' energy: -13.338
flat angles P-C4'-P energy: -13.366
tors. eta vs tors. theta energy: -13.413
Dist. restrs. and SS energy: 3.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -189.959969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.959969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.263303 (E_RNA)
where:
Base-Base interactions energy: -128.757
where: short stacking energy: -48.704
Base-Backbone interact. energy: -0.577
local terms energy: -61.577816
where:
bonds (distance) C4'-P energy: -18.408
bonds (distance) P-C4' energy: -19.665
flat angles C4'-P-C4' energy: -9.363
flat angles P-C4'-P energy: -3.736
tors. eta vs tors. theta energy: -10.406
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -179.851815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.851815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.934650 (E_RNA)
where:
Base-Base interactions energy: -116.328
where: short stacking energy: -42.955
Base-Backbone interact. energy: -0.629
local terms energy: -62.977362
where:
bonds (distance) C4'-P energy: -13.562
bonds (distance) P-C4' energy: -18.575
flat angles C4'-P-C4' energy: -11.681
flat angles P-C4'-P energy: -10.363
tors. eta vs tors. theta energy: -8.796
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -182.816407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.816407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.151877 (E_RNA)
where:
Base-Base interactions energy: -117.704
where: short stacking energy: -53.791
Base-Backbone interact. energy: -0.075
local terms energy: -68.544480
where:
bonds (distance) C4'-P energy: -14.820
bonds (distance) P-C4' energy: -17.090
flat angles C4'-P-C4' energy: -14.430
flat angles P-C4'-P energy: -8.729
tors. eta vs tors. theta energy: -13.475
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -97.800538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.800538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.739019 (E_RNA)
where:
Base-Base interactions energy: -57.029
where: short stacking energy: -12.172
Base-Backbone interact. energy: -1.348
local terms energy: -51.362104
where:
bonds (distance) C4'-P energy: -14.960
bonds (distance) P-C4' energy: -14.586
flat angles C4'-P-C4' energy: -8.119
flat angles P-C4'-P energy: -8.278
tors. eta vs tors. theta energy: -5.419
Dist. restrs. and SS energy: 11.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -246.646211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.646211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.668963 (E_RNA)
where:
Base-Base interactions energy: -161.255
where: short stacking energy: -68.876
Base-Backbone interact. energy: -1.109
local terms energy: -84.305285
where:
bonds (distance) C4'-P energy: -15.441
bonds (distance) P-C4' energy: -18.473
flat angles C4'-P-C4' energy: -16.969
flat angles P-C4'-P energy: -12.118
tors. eta vs tors. theta energy: -21.304
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -220.202681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.202681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.565040 (E_RNA)
where:
Base-Base interactions energy: -149.378
where: short stacking energy: -60.661
Base-Backbone interact. energy: -1.536
local terms energy: -69.650406
where:
bonds (distance) C4'-P energy: -7.858
bonds (distance) P-C4' energy: -17.129
flat angles C4'-P-C4' energy: -15.211
flat angles P-C4'-P energy: -14.113
tors. eta vs tors. theta energy: -15.340
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: 3, replica: 6
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -212.586700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.586700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.962053 (E_RNA)
where:
Base-Base interactions energy: -138.065
where: short stacking energy: -50.736
Base-Backbone interact. energy: -0.901
local terms energy: -73.995879
where:
bonds (distance) C4'-P energy: -12.733
bonds (distance) P-C4' energy: -17.092
flat angles C4'-P-C4' energy: -18.480
flat angles P-C4'-P energy: -10.762
tors. eta vs tors. theta energy: -14.929
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: 4, replica: 2
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -198.209373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.209373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.745393 (E_RNA)
where:
Base-Base interactions energy: -127.345
where: short stacking energy: -53.741
Base-Backbone interact. energy: -0.257
local terms energy: -75.827919
where:
bonds (distance) C4'-P energy: -18.947
bonds (distance) P-C4' energy: -17.749
flat angles C4'-P-C4' energy: -16.776
flat angles P-C4'-P energy: -10.919
tors. eta vs tors. theta energy: -11.437
Dist. restrs. and SS energy: 4.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -184.861983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.861983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.118589 (E_RNA)
where:
Base-Base interactions energy: -127.692
where: short stacking energy: -54.926
Base-Backbone interact. energy: -0.566
local terms energy: -58.313934
where:
bonds (distance) C4'-P energy: -15.299
bonds (distance) P-C4' energy: -15.310
flat angles C4'-P-C4' energy: -17.021
flat angles P-C4'-P energy: 0.536
tors. eta vs tors. theta energy: -11.220
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -180.691184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.691184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.150527 (E_RNA)
where:
Base-Base interactions energy: -128.677
where: short stacking energy: -46.335
Base-Backbone interact. energy: 0.066
local terms energy: -52.687054
where:
bonds (distance) C4'-P energy: -15.758
bonds (distance) P-C4' energy: -9.161
flat angles C4'-P-C4' energy: -11.193
flat angles P-C4'-P energy: -8.017
tors. eta vs tors. theta energy: -8.559
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -198.951328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.951328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.292554 (E_RNA)
where:
Base-Base interactions energy: -134.897
where: short stacking energy: -52.118
Base-Backbone interact. energy: -0.321
local terms energy: -66.806497
where:
bonds (distance) C4'-P energy: -11.935
bonds (distance) P-C4' energy: -14.749
flat angles C4'-P-C4' energy: -15.765
flat angles P-C4'-P energy: -7.262
tors. eta vs tors. theta energy: -17.096
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -104.516299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.516299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.367172 (E_RNA)
where:
Base-Base interactions energy: -61.481
where: short stacking energy: -31.394
Base-Backbone interact. energy: -0.645
local terms energy: -49.571757
where:
bonds (distance) C4'-P energy: -12.406
bonds (distance) P-C4' energy: -19.103
flat angles C4'-P-C4' energy: -13.149
flat angles P-C4'-P energy: -1.469
tors. eta vs tors. theta energy: -3.445
Dist. restrs. and SS energy: 6.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -243.884752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.884752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.420986 (E_RNA)
where:
Base-Base interactions energy: -164.537
where: short stacking energy: -71.851
Base-Backbone interact. energy: -0.286
local terms energy: -79.597997
where:
bonds (distance) C4'-P energy: -17.217
bonds (distance) P-C4' energy: -19.404
flat angles C4'-P-C4' energy: -12.488
flat angles P-C4'-P energy: -10.107
tors. eta vs tors. theta energy: -20.383
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -212.049489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.049489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.505369 (E_RNA)
where:
Base-Base interactions energy: -147.405
where: short stacking energy: -60.646
Base-Backbone interact. energy: -1.119
local terms energy: -64.897126
where:
bonds (distance) C4'-P energy: -11.446
bonds (distance) P-C4' energy: -15.378
flat angles C4'-P-C4' energy: -12.422
flat angles P-C4'-P energy: -12.285
tors. eta vs tors. theta energy: -13.366
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -214.355492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.355492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.096118 (E_RNA)
where:
Base-Base interactions energy: -134.540
where: short stacking energy: -49.443
Base-Backbone interact. energy: -0.971
local terms energy: -79.584840
where:
bonds (distance) C4'-P energy: -18.532
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -17.141
flat angles P-C4'-P energy: -11.037
tors. eta vs tors. theta energy: -15.969
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -208.005165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.005165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.752363 (E_RNA)
where:
Base-Base interactions energy: -141.938
where: short stacking energy: -62.069
Base-Backbone interact. energy: 0.552
local terms energy: -68.136996
where:
bonds (distance) C4'-P energy: -12.530
bonds (distance) P-C4' energy: -17.566
flat angles C4'-P-C4' energy: -9.376
flat angles P-C4'-P energy: -9.040
tors. eta vs tors. theta energy: -19.625
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -187.634393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.634393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.054135 (E_RNA)
where:
Base-Base interactions energy: -121.272
where: short stacking energy: -45.988
Base-Backbone interact. energy: -0.334
local terms energy: -67.465167
where:
bonds (distance) C4'-P energy: -13.427
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -14.463
flat angles P-C4'-P energy: -10.950
tors. eta vs tors. theta energy: -10.739
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -200.145870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.145870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.593982 (E_RNA)
where:
Base-Base interactions energy: -132.241
where: short stacking energy: -58.005
Base-Backbone interact. energy: -0.066
local terms energy: -69.300454
where:
bonds (distance) C4'-P energy: -12.867
bonds (distance) P-C4' energy: -16.233
flat angles C4'-P-C4' energy: -10.820
flat angles P-C4'-P energy: -12.314
tors. eta vs tors. theta energy: -17.068
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -171.406657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.406657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.266763 (E_RNA)
where:
Base-Base interactions energy: -115.195
where: short stacking energy: -42.061
Base-Backbone interact. energy: -0.887
local terms energy: -57.722147
where:
bonds (distance) C4'-P energy: -13.520
bonds (distance) P-C4' energy: -15.780
flat angles C4'-P-C4' energy: -11.790
flat angles P-C4'-P energy: -8.736
tors. eta vs tors. theta energy: -7.896
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -105.439816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.439816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.004021 (E_RNA)
where:
Base-Base interactions energy: -66.260
where: short stacking energy: -24.137
Base-Backbone interact. energy: -0.588
local terms energy: -46.155868
where:
bonds (distance) C4'-P energy: -14.642
bonds (distance) P-C4' energy: -11.723
flat angles C4'-P-C4' energy: -8.645
flat angles P-C4'-P energy: -6.962
tors. eta vs tors. theta energy: -4.185
Dist. restrs. and SS energy: 7.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -251.183206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.183206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.297942 (E_RNA)
where:
Base-Base interactions energy: -163.721
where: short stacking energy: -72.426
Base-Backbone interact. energy: -0.230
local terms energy: -88.325621
where:
bonds (distance) C4'-P energy: -17.950
bonds (distance) P-C4' energy: -17.576
flat angles C4'-P-C4' energy: -18.472
flat angles P-C4'-P energy: -13.096
tors. eta vs tors. theta energy: -21.231
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -215.577844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.577844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.690716 (E_RNA)
where:
Base-Base interactions energy: -138.257
where: short stacking energy: -52.874
Base-Backbone interact. energy: 0.441
local terms energy: -77.930675
where:
bonds (distance) C4'-P energy: -18.385
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: -17.085
flat angles P-C4'-P energy: -12.149
tors. eta vs tors. theta energy: -9.532
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -216.799434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.799434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.408047 (E_RNA)
where:
Base-Base interactions energy: -138.097
where: short stacking energy: -51.014
Base-Backbone interact. energy: -0.404
local terms energy: -79.500131
where:
bonds (distance) C4'-P energy: -19.202
bonds (distance) P-C4' energy: -15.536
flat angles C4'-P-C4' energy: -15.293
flat angles P-C4'-P energy: -14.610
tors. eta vs tors. theta energy: -14.858
Dist. restrs. and SS energy: 0.609 (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: 6
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -207.749202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.749202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.160236 (E_RNA)
where:
Base-Base interactions energy: -137.258
where: short stacking energy: -62.592
Base-Backbone interact. energy: -0.999
local terms energy: -69.902877
where:
bonds (distance) C4'-P energy: -16.746
bonds (distance) P-C4' energy: -13.908
flat angles C4'-P-C4' energy: -17.686
flat angles P-C4'-P energy: -9.746
tors. eta vs tors. theta energy: -11.818
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -207.487565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.487565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.472064 (E_RNA)
where:
Base-Base interactions energy: -125.172
where: short stacking energy: -54.471
Base-Backbone interact. energy: -0.797
local terms energy: -83.292784
where:
bonds (distance) C4'-P energy: -17.291
bonds (distance) P-C4' energy: -20.740
flat angles C4'-P-C4' energy: -19.173
flat angles P-C4'-P energy: -9.351
tors. eta vs tors. theta energy: -16.738
Dist. restrs. and SS energy: 0.984 (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: 5
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -167.994433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.994433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.051261 (E_RNA)
where:
Base-Base interactions energy: -106.548
where: short stacking energy: -39.349
Base-Backbone interact. energy: -0.574
local terms energy: -65.540249
where:
bonds (distance) C4'-P energy: -14.708
bonds (distance) P-C4' energy: -15.633
flat angles C4'-P-C4' energy: -14.498
flat angles P-C4'-P energy: -6.279
tors. eta vs tors. theta energy: -14.421
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -153.190172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.190172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.208883 (E_RNA)
where:
Base-Base interactions energy: -101.236
where: short stacking energy: -36.226
Base-Backbone interact. energy: -0.927
local terms energy: -53.117098
where:
bonds (distance) C4'-P energy: -10.977
bonds (distance) P-C4' energy: -17.010
flat angles C4'-P-C4' energy: -12.477
flat angles P-C4'-P energy: -5.391
tors. eta vs tors. theta energy: -7.262
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -131.267678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.267678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.592863 (E_RNA)
where:
Base-Base interactions energy: -81.140
where: short stacking energy: -35.852
Base-Backbone interact. energy: -2.016
local terms energy: -53.436986
where:
bonds (distance) C4'-P energy: -15.462
bonds (distance) P-C4' energy: -13.011
flat angles C4'-P-C4' energy: -10.140
flat angles P-C4'-P energy: -8.986
tors. eta vs tors. theta energy: -5.839
Dist. restrs. and SS energy: 5.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -249.821531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.821531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.909775 (E_RNA)
where:
Base-Base interactions energy: -163.375
where: short stacking energy: -72.882
Base-Backbone interact. energy: -0.321
local terms energy: -86.693544
where:
bonds (distance) C4'-P energy: -18.366
bonds (distance) P-C4' energy: -16.636
flat angles C4'-P-C4' energy: -18.455
flat angles P-C4'-P energy: -13.741
tors. eta vs tors. theta energy: -19.497
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -213.500272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.500272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.973295 (E_RNA)
where:
Base-Base interactions energy: -134.935
where: short stacking energy: -44.777
Base-Backbone interact. energy: -0.249
local terms energy: -79.349592
where:
bonds (distance) C4'-P energy: -15.091
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -17.217
flat angles P-C4'-P energy: -15.070
tors. eta vs tors. theta energy: -12.659
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -208.947558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.947558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.518781 (E_RNA)
where:
Base-Base interactions energy: -137.555
where: short stacking energy: -53.656
Base-Backbone interact. energy: -1.392
local terms energy: -70.571137
where:
bonds (distance) C4'-P energy: -13.205
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -16.054
flat angles P-C4'-P energy: -11.129
tors. eta vs tors. theta energy: -11.850
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: 6
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -200.867624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.867624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.543867 (E_RNA)
where:
Base-Base interactions energy: -133.108
where: short stacking energy: -48.104
Base-Backbone interact. energy: -1.023
local terms energy: -68.412964
where:
bonds (distance) C4'-P energy: -12.506
bonds (distance) P-C4' energy: -14.382
flat angles C4'-P-C4' energy: -18.091
flat angles P-C4'-P energy: -12.243
tors. eta vs tors. theta energy: -11.191
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -217.438563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.438563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.648059 (E_RNA)
where:
Base-Base interactions energy: -151.781
where: short stacking energy: -60.989
Base-Backbone interact. energy: -0.095
local terms energy: -68.986150
where:
bonds (distance) C4'-P energy: -8.691
bonds (distance) P-C4' energy: -18.377
flat angles C4'-P-C4' energy: -17.271
flat angles P-C4'-P energy: -8.264
tors. eta vs tors. theta energy: -16.384
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -171.334502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.334502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.203552 (E_RNA)
where:
Base-Base interactions energy: -115.866
where: short stacking energy: -50.025
Base-Backbone interact. energy: -0.640
local terms energy: -58.698256
where:
bonds (distance) C4'-P energy: -13.309
bonds (distance) P-C4' energy: -15.247
flat angles C4'-P-C4' energy: -8.920
flat angles P-C4'-P energy: -5.440
tors. eta vs tors. theta energy: -15.783
Dist. restrs. and SS energy: 3.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -161.860293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.860293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.117663 (E_RNA)
where:
Base-Base interactions energy: -107.564
where: short stacking energy: -40.907
Base-Backbone interact. energy: -0.964
local terms energy: -56.589810
where:
bonds (distance) C4'-P energy: -12.198
bonds (distance) P-C4' energy: -14.656
flat angles C4'-P-C4' energy: -10.002
flat angles P-C4'-P energy: -12.345
tors. eta vs tors. theta energy: -7.388
Dist. restrs. and SS energy: 3.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -103.700873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.700873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.806686 (E_RNA)
where:
Base-Base interactions energy: -58.585
where: short stacking energy: -13.758
Base-Backbone interact. energy: 0.631
local terms energy: -53.247506
where:
bonds (distance) C4'-P energy: -11.934
bonds (distance) P-C4' energy: -13.204
flat angles C4'-P-C4' energy: -13.566
flat angles P-C4'-P energy: -9.993
tors. eta vs tors. theta energy: -4.551
Dist. restrs. and SS energy: 7.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -239.512250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.512250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.748707 (E_RNA)
where:
Base-Base interactions energy: -153.555
where: short stacking energy: -67.544
Base-Backbone interact. energy: -0.333
local terms energy: -86.739748
where:
bonds (distance) C4'-P energy: -14.178
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -16.644
flat angles P-C4'-P energy: -16.394
tors. eta vs tors. theta energy: -21.868
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -220.284815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.284815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.600044 (E_RNA)
where:
Base-Base interactions energy: -143.556
where: short stacking energy: -59.907
Base-Backbone interact. energy: -0.359
local terms energy: -78.470369
where:
bonds (distance) C4'-P energy: -13.294
bonds (distance) P-C4' energy: -20.848
flat angles C4'-P-C4' energy: -14.988
flat angles P-C4'-P energy: -12.437
tors. eta vs tors. theta energy: -16.903
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -204.831658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.831658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.875858 (E_RNA)
where:
Base-Base interactions energy: -138.430
where: short stacking energy: -53.281
Base-Backbone interact. energy: 0.973
local terms energy: -67.419745
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -16.406
flat angles C4'-P-C4' energy: -11.906
flat angles P-C4'-P energy: -10.501
tors. eta vs tors. theta energy: -12.128
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -214.205101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.205101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.205101 (E_RNA)
where:
Base-Base interactions energy: -143.998
where: short stacking energy: -61.650
Base-Backbone interact. energy: 2.255
local terms energy: -72.461596
where:
bonds (distance) C4'-P energy: -13.834
bonds (distance) P-C4' energy: -16.222
flat angles C4'-P-C4' energy: -17.327
flat angles P-C4'-P energy: -9.835
tors. eta vs tors. theta energy: -15.243
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -213.676162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.676162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.426520 (E_RNA)
where:
Base-Base interactions energy: -141.109
where: short stacking energy: -54.765
Base-Backbone interact. energy: -0.153
local terms energy: -76.121891
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -17.983
flat angles C4'-P-C4' energy: -13.257
flat angles P-C4'-P energy: -13.038
tors. eta vs tors. theta energy: -16.850
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.957 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -182.268712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.268712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.656106 (E_RNA)
where:
Base-Base interactions energy: -124.699
where: short stacking energy: -50.056
Base-Backbone interact. energy: 1.429
local terms energy: -59.385221
where:
bonds (distance) C4'-P energy: -13.590
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -15.980
flat angles P-C4'-P energy: -4.272
tors. eta vs tors. theta energy: -8.679
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: 7, replica: 8
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -175.487572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.487572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.772896 (E_RNA)
where:
Base-Base interactions energy: -115.070
where: short stacking energy: -41.230
Base-Backbone interact. energy: -0.994
local terms energy: -61.709051
where:
bonds (distance) C4'-P energy: -11.798
bonds (distance) P-C4' energy: -15.289
flat angles C4'-P-C4' energy: -14.899
flat angles P-C4'-P energy: -6.792
tors. eta vs tors. theta energy: -12.931
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -121.805638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.805638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.989755 (E_RNA)
where:
Base-Base interactions energy: -74.194
where: short stacking energy: -26.648
Base-Backbone interact. energy: -0.381
local terms energy: -56.920533
where:
bonds (distance) C4'-P energy: -14.545
bonds (distance) P-C4' energy: -12.847
flat angles C4'-P-C4' energy: -18.197
flat angles P-C4'-P energy: -8.353
tors. eta vs tors. theta energy: -2.979
Dist. restrs. and SS energy: 9.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -243.279531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.279531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.437410 (E_RNA)
where:
Base-Base interactions energy: -154.755
where: short stacking energy: -68.665
Base-Backbone interact. energy: -0.132
local terms energy: -88.677164
where:
bonds (distance) C4'-P energy: -17.870
bonds (distance) P-C4' energy: -18.742
flat angles C4'-P-C4' energy: -17.824
flat angles P-C4'-P energy: -15.540
tors. eta vs tors. theta energy: -18.702
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -232.315123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.315123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.456789 (E_RNA)
where:
Base-Base interactions energy: -153.447
where: short stacking energy: -69.239
Base-Backbone interact. energy: -0.236
local terms energy: -81.185925
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -18.368
flat angles C4'-P-C4' energy: -13.164
flat angles P-C4'-P energy: -13.068
tors. eta vs tors. theta energy: -20.310
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -208.701577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.701577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.817518 (E_RNA)
where:
Base-Base interactions energy: -140.525
where: short stacking energy: -57.403
Base-Backbone interact. energy: -0.853
local terms energy: -67.439949
where:
bonds (distance) C4'-P energy: -13.872
bonds (distance) P-C4' energy: -14.391
flat angles C4'-P-C4' energy: -10.001
flat angles P-C4'-P energy: -12.474
tors. eta vs tors. theta energy: -16.703
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -208.395517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.395517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.684230 (E_RNA)
where:
Base-Base interactions energy: -138.218
where: short stacking energy: -53.324
Base-Backbone interact. energy: -0.156
local terms energy: -74.138257
where:
bonds (distance) C4'-P energy: -14.903
bonds (distance) P-C4' energy: -15.337
flat angles C4'-P-C4' energy: -18.701
flat angles P-C4'-P energy: -9.407
tors. eta vs tors. theta energy: -15.790
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.829 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -192.895276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.895276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.944256 (E_RNA)
where:
Base-Base interactions energy: -118.594
where: short stacking energy: -40.536
Base-Backbone interact. energy: -1.779
local terms energy: -72.570889
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -14.342
flat angles P-C4'-P energy: -9.465
tors. eta vs tors. theta energy: -11.566
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -173.435457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.435457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.883047 (E_RNA)
where:
Base-Base interactions energy: -111.926
where: short stacking energy: -33.571
Base-Backbone interact. energy: -0.407
local terms energy: -61.549676
where:
bonds (distance) C4'-P energy: -16.289
bonds (distance) P-C4' energy: -10.145
flat angles C4'-P-C4' energy: -15.545
flat angles P-C4'-P energy: -10.613
tors. eta vs tors. theta energy: -8.958
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: 8
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -165.855207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.855207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.039420 (E_RNA)
where:
Base-Base interactions energy: -112.907
where: short stacking energy: -35.770
Base-Backbone interact. energy: 1.914
local terms energy: -56.046112
where:
bonds (distance) C4'-P energy: -10.108
bonds (distance) P-C4' energy: -15.722
flat angles C4'-P-C4' energy: -14.699
flat angles P-C4'-P energy: -4.386
tors. eta vs tors. theta energy: -11.132
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: 3
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -113.928547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.928547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.090896 (E_RNA)
where:
Base-Base interactions energy: -80.976
where: short stacking energy: -24.091
Base-Backbone interact. energy: -0.651
local terms energy: -45.121372
where:
bonds (distance) C4'-P energy: -14.331
bonds (distance) P-C4' energy: -13.789
flat angles C4'-P-C4' energy: -7.540
flat angles P-C4'-P energy: -7.501
tors. eta vs tors. theta energy: -1.960
Dist. restrs. and SS energy: 12.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -239.104365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.104365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.654274 (E_RNA)
where:
Base-Base interactions energy: -156.507
where: short stacking energy: -66.934
Base-Backbone interact. energy: -0.023
local terms energy: -83.124137
where:
bonds (distance) C4'-P energy: -13.039
bonds (distance) P-C4' energy: -19.505
flat angles C4'-P-C4' energy: -17.577
flat angles P-C4'-P energy: -13.454
tors. eta vs tors. theta energy: -19.549
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -221.595067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.595067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.052059 (E_RNA)
where:
Base-Base interactions energy: -142.901
where: short stacking energy: -59.956
Base-Backbone interact. energy: -0.499
local terms energy: -78.652117
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -13.776
flat angles C4'-P-C4' energy: -17.345
flat angles P-C4'-P energy: -11.682
tors. eta vs tors. theta energy: -18.985
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: 6
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -202.559263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.559263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.700085 (E_RNA)
where:
Base-Base interactions energy: -136.564
where: short stacking energy: -48.335
Base-Backbone interact. energy: -0.286
local terms energy: -65.850444
where:
bonds (distance) C4'-P energy: -13.751
bonds (distance) P-C4' energy: -21.116
flat angles C4'-P-C4' energy: -11.691
flat angles P-C4'-P energy: -8.829
tors. eta vs tors. theta energy: -10.463
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -224.592970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.592970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.722194 (E_RNA)
where:
Base-Base interactions energy: -146.460
where: short stacking energy: -65.624
Base-Backbone interact. energy: -0.095
local terms energy: -79.163602
where:
bonds (distance) C4'-P energy: -16.086
bonds (distance) P-C4' energy: -16.282
flat angles C4'-P-C4' energy: -15.434
flat angles P-C4'-P energy: -8.822
tors. eta vs tors. theta energy: -22.539
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -184.614945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.614945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.163747 (E_RNA)
where:
Base-Base interactions energy: -127.914
where: short stacking energy: -46.677
Base-Backbone interact. energy: -0.100
local terms energy: -57.150154
where:
bonds (distance) C4'-P energy: -15.399
bonds (distance) P-C4' energy: -17.245
flat angles C4'-P-C4' energy: -5.011
flat angles P-C4'-P energy: -10.689
tors. eta vs tors. theta energy: -8.806
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -174.057763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.057763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.175070 (E_RNA)
where:
Base-Base interactions energy: -119.024
where: short stacking energy: -40.671
Base-Backbone interact. energy: -0.647
local terms energy: -55.492399
where:
bonds (distance) C4'-P energy: -6.142
bonds (distance) P-C4' energy: -16.602
flat angles C4'-P-C4' energy: -11.717
flat angles P-C4'-P energy: -10.581
tors. eta vs tors. theta energy: -10.450
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -185.711973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.711973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.989237 (E_RNA)
where:
Base-Base interactions energy: -117.504
where: short stacking energy: -38.348
Base-Backbone interact. energy: -0.979
local terms energy: -67.505560
where:
bonds (distance) C4'-P energy: -15.677
bonds (distance) P-C4' energy: -14.315
flat angles C4'-P-C4' energy: -14.344
flat angles P-C4'-P energy: -9.491
tors. eta vs tors. theta energy: -13.678
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: 3
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -114.696618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.696618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.237427 (E_RNA)
where:
Base-Base interactions energy: -80.580
where: short stacking energy: -30.006
Base-Backbone interact. energy: -0.369
local terms energy: -43.287992
where:
bonds (distance) C4'-P energy: -14.992
bonds (distance) P-C4' energy: -7.211
flat angles C4'-P-C4' energy: -11.116
flat angles P-C4'-P energy: -5.752
tors. eta vs tors. theta energy: -4.217
Dist. restrs. and SS energy: 9.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -233.859401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.859401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.509110 (E_RNA)
where:
Base-Base interactions energy: -158.834
where: short stacking energy: -67.350
Base-Backbone interact. energy: -0.101
local terms energy: -77.263918
where:
bonds (distance) C4'-P energy: -14.424
bonds (distance) P-C4' energy: -19.321
flat angles C4'-P-C4' energy: -14.090
flat angles P-C4'-P energy: -14.387
tors. eta vs tors. theta energy: -15.042
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -225.292898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.292898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.540298 (E_RNA)
where:
Base-Base interactions energy: -147.411
where: short stacking energy: -62.208
Base-Backbone interact. energy: -0.443
local terms energy: -77.685778
where:
bonds (distance) C4'-P energy: -16.877
bonds (distance) P-C4' energy: -14.877
flat angles C4'-P-C4' energy: -15.167
flat angles P-C4'-P energy: -10.774
tors. eta vs tors. theta energy: -19.990
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -218.404819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.404819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.074542 (E_RNA)
where:
Base-Base interactions energy: -143.115
where: short stacking energy: -59.249
Base-Backbone interact. energy: -0.954
local terms energy: -75.005748
where:
bonds (distance) C4'-P energy: -15.097
bonds (distance) P-C4' energy: -17.110
flat angles C4'-P-C4' energy: -16.254
flat angles P-C4'-P energy: -10.700
tors. eta vs tors. theta energy: -15.845
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: 4
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -242.168118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.168118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.563937 (E_RNA)
where:
Base-Base interactions energy: -155.732
where: short stacking energy: -71.206
Base-Backbone interact. energy: -0.281
local terms energy: -87.001313
where:
bonds (distance) C4'-P energy: -15.755
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -13.444
flat angles P-C4'-P energy: -16.246
tors. eta vs tors. theta energy: -23.170
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -169.874304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.874304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.576525 (E_RNA)
where:
Base-Base interactions energy: -107.029
where: short stacking energy: -37.746
Base-Backbone interact. energy: 0.933
local terms energy: -67.480162
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -13.397
flat angles C4'-P-C4' energy: -17.895
flat angles P-C4'-P energy: -11.112
tors. eta vs tors. theta energy: -6.438
Dist. restrs. and SS energy: 3.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -197.438042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.438042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.731019 (E_RNA)
where:
Base-Base interactions energy: -129.738
where: short stacking energy: -44.739
Base-Backbone interact. energy: -0.935
local terms energy: -67.057809
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -11.685
flat angles C4'-P-C4' energy: -14.131
flat angles P-C4'-P energy: -9.968
tors. eta vs tors. theta energy: -14.222
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: 7
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -165.625282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.625282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.266276 (E_RNA)
where:
Base-Base interactions energy: -116.019
where: short stacking energy: -40.103
Base-Backbone interact. energy: 0.142
local terms energy: -50.389818
where:
bonds (distance) C4'-P energy: -9.277
bonds (distance) P-C4' energy: -15.852
flat angles C4'-P-C4' energy: -10.333
flat angles P-C4'-P energy: -5.751
tors. eta vs tors. theta energy: -9.178
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: 8, replica: 3
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -155.604967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.604967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.771688 (E_RNA)
where:
Base-Base interactions energy: -99.412
where: short stacking energy: -44.145
Base-Backbone interact. energy: -0.059
local terms energy: -60.300909
where:
bonds (distance) C4'-P energy: -16.803
bonds (distance) P-C4' energy: -15.762
flat angles C4'-P-C4' energy: -7.637
flat angles P-C4'-P energy: -9.841
tors. eta vs tors. theta energy: -10.258
Dist. restrs. and SS energy: 4.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -232.784663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.784663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.877910 (E_RNA)
where:
Base-Base interactions energy: -155.172
where: short stacking energy: -65.022
Base-Backbone interact. energy: -0.114
local terms energy: -79.353004
where:
bonds (distance) C4'-P energy: -15.097
bonds (distance) P-C4' energy: -19.404
flat angles C4'-P-C4' energy: -18.260
flat angles P-C4'-P energy: -8.768
tors. eta vs tors. theta energy: -17.823
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -222.195614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.195614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.446993 (E_RNA)
where:
Base-Base interactions energy: -145.417
where: short stacking energy: -60.448
Base-Backbone interact. energy: 1.513
local terms energy: -78.542681
where:
bonds (distance) C4'-P energy: -15.469
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -13.072
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -18.284
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: 3, replica: 6
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -214.951568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.951568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.079399 (E_RNA)
where:
Base-Base interactions energy: -143.141
where: short stacking energy: -55.491
Base-Backbone interact. energy: -0.428
local terms energy: -72.510058
where:
bonds (distance) C4'-P energy: -11.026
bonds (distance) P-C4' energy: -16.879
flat angles C4'-P-C4' energy: -16.865
flat angles P-C4'-P energy: -13.085
tors. eta vs tors. theta energy: -14.655
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -206.878704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.878704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.055311 (E_RNA)
where:
Base-Base interactions energy: -136.120
where: short stacking energy: -53.948
Base-Backbone interact. energy: -0.175
local terms energy: -72.353331
where:
bonds (distance) C4'-P energy: -14.953
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -11.829
flat angles P-C4'-P energy: -8.335
tors. eta vs tors. theta energy: -19.010
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -196.038021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.038021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.484531 (E_RNA)
where:
Base-Base interactions energy: -126.845
where: short stacking energy: -45.668
Base-Backbone interact. energy: -0.355
local terms energy: -69.985681
where:
bonds (distance) C4'-P energy: -13.816
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -16.179
flat angles P-C4'-P energy: -12.076
tors. eta vs tors. theta energy: -10.148
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -181.887267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.887267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.939885 (E_RNA)
where:
Base-Base interactions energy: -118.289
where: short stacking energy: -44.796
Base-Backbone interact. energy: -0.439
local terms energy: -64.212191
where:
bonds (distance) C4'-P energy: -16.410
bonds (distance) P-C4' energy: -17.921
flat angles C4'-P-C4' energy: -12.213
flat angles P-C4'-P energy: -6.581
tors. eta vs tors. theta energy: -11.088
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -152.824931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.824931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.516797 (E_RNA)
where:
Base-Base interactions energy: -98.629
where: short stacking energy: -30.545
Base-Backbone interact. energy: -0.195
local terms energy: -55.692441
where:
bonds (distance) C4'-P energy: -14.808
bonds (distance) P-C4' energy: -13.044
flat angles C4'-P-C4' energy: -12.112
flat angles P-C4'-P energy: -8.403
tors. eta vs tors. theta energy: -7.325
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -170.868852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.868852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.511304 (E_RNA)
where:
Base-Base interactions energy: -120.176
where: short stacking energy: -43.369
Base-Backbone interact. energy: -0.980
local terms energy: -50.355053
where:
bonds (distance) C4'-P energy: -10.891
bonds (distance) P-C4' energy: -11.224
flat angles C4'-P-C4' energy: -8.767
flat angles P-C4'-P energy: -8.410
tors. eta vs tors. theta energy: -11.063
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -245.250163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.250163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.355127 (E_RNA)
where:
Base-Base interactions energy: -156.458
where: short stacking energy: -67.841
Base-Backbone interact. energy: -0.181
local terms energy: -88.828945
where:
bonds (distance) C4'-P energy: -18.881
bonds (distance) P-C4' energy: -19.256
flat angles C4'-P-C4' energy: -17.450
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -18.243
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -224.881083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.881083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.012382 (E_RNA)
where:
Base-Base interactions energy: -146.380
where: short stacking energy: -57.446
Base-Backbone interact. energy: -0.450
local terms energy: -78.231631
where:
bonds (distance) C4'-P energy: -18.164
bonds (distance) P-C4' energy: -18.100
flat angles C4'-P-C4' energy: -17.402
flat angles P-C4'-P energy: -8.354
tors. eta vs tors. theta energy: -16.211
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -199.354956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.354956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.440002 (E_RNA)
where:
Base-Base interactions energy: -141.114
where: short stacking energy: -56.343
Base-Backbone interact. energy: -0.862
local terms energy: -57.463493
where:
bonds (distance) C4'-P energy: -12.951
bonds (distance) P-C4' energy: -17.680
flat angles C4'-P-C4' energy: -8.301
flat angles P-C4'-P energy: -6.873
tors. eta vs tors. theta energy: -11.659
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -212.044183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.044183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.424858 (E_RNA)
where:
Base-Base interactions energy: -141.299
where: short stacking energy: -54.614
Base-Backbone interact. energy: 0.133
local terms energy: -71.261183
where:
bonds (distance) C4'-P energy: -11.226
bonds (distance) P-C4' energy: -15.852
flat angles C4'-P-C4' energy: -18.099
flat angles P-C4'-P energy: -13.241
tors. eta vs tors. theta energy: -12.844
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -201.209002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.209002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.605711 (E_RNA)
where:
Base-Base interactions energy: -129.732
where: short stacking energy: -47.417
Base-Backbone interact. energy: 0.614
local terms energy: -72.551053
where:
bonds (distance) C4'-P energy: -13.574
bonds (distance) P-C4' energy: -17.209
flat angles C4'-P-C4' energy: -17.320
flat angles P-C4'-P energy: -8.617
tors. eta vs tors. theta energy: -15.832
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -174.023556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.023556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.262190 (E_RNA)
where:
Base-Base interactions energy: -116.987
where: short stacking energy: -37.921
Base-Backbone interact. energy: -0.631
local terms energy: -56.644420
where:
bonds (distance) C4'-P energy: -9.082
bonds (distance) P-C4' energy: -11.614
flat angles C4'-P-C4' energy: -12.445
flat angles P-C4'-P energy: -12.558
tors. eta vs tors. theta energy: -10.946
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: 7, replica: 3
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -147.571633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.571633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.398280 (E_RNA)
where:
Base-Base interactions energy: -101.274
where: short stacking energy: -31.623
Base-Backbone interact. energy: 0.460
local terms energy: -49.964056
where:
bonds (distance) C4'-P energy: -13.362
bonds (distance) P-C4' energy: -11.386
flat angles C4'-P-C4' energy: -13.371
flat angles P-C4'-P energy: -5.843
tors. eta vs tors. theta energy: -6.001
Dist. restrs. and SS energy: 2.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -172.869628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.869628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.256715 (E_RNA)
where:
Base-Base interactions energy: -117.238
where: short stacking energy: -40.617
Base-Backbone interact. energy: -1.505
local terms energy: -55.513906
where:
bonds (distance) C4'-P energy: -13.275
bonds (distance) P-C4' energy: -9.900
flat angles C4'-P-C4' energy: -17.204
flat angles P-C4'-P energy: -8.712
tors. eta vs tors. theta energy: -6.423
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: 1, replica: 1
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -240.716078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.716078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.741241 (E_RNA)
where:
Base-Base interactions energy: -158.464
where: short stacking energy: -69.661
Base-Backbone interact. energy: -0.131
local terms energy: -82.238260
where:
bonds (distance) C4'-P energy: -13.636
bonds (distance) P-C4' energy: -16.935
flat angles C4'-P-C4' energy: -18.542
flat angles P-C4'-P energy: -14.458
tors. eta vs tors. theta energy: -18.666
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -233.868921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.868921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.060925 (E_RNA)
where:
Base-Base interactions energy: -150.614
where: short stacking energy: -65.525
Base-Backbone interact. energy: -0.400
local terms energy: -83.363073
where:
bonds (distance) C4'-P energy: -13.891
bonds (distance) P-C4' energy: -21.173
flat angles C4'-P-C4' energy: -20.626
flat angles P-C4'-P energy: -10.248
tors. eta vs tors. theta energy: -17.425
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -194.787148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.787148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.621939 (E_RNA)
where:
Base-Base interactions energy: -131.107
where: short stacking energy: -55.770
Base-Backbone interact. energy: -0.163
local terms energy: -64.673450
where:
bonds (distance) C4'-P energy: -14.152
bonds (distance) P-C4' energy: -16.635
flat angles C4'-P-C4' energy: -13.509
flat angles P-C4'-P energy: -7.608
tors. eta vs tors. theta energy: -12.770
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -208.850712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.850712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.471495 (E_RNA)
where:
Base-Base interactions energy: -130.547
where: short stacking energy: -54.287
Base-Backbone interact. energy: -0.382
local terms energy: -78.542639
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -16.910
flat angles C4'-P-C4' energy: -17.106
flat angles P-C4'-P energy: -12.004
tors. eta vs tors. theta energy: -15.241
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -209.631124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.631124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.438368 (E_RNA)
where:
Base-Base interactions energy: -134.569
where: short stacking energy: -54.715
Base-Backbone interact. energy: -0.504
local terms energy: -75.366069
where:
bonds (distance) C4'-P energy: -19.568
bonds (distance) P-C4' energy: -15.576
flat angles C4'-P-C4' energy: -17.197
flat angles P-C4'-P energy: -9.691
tors. eta vs tors. theta energy: -13.333
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: 6, replica: 5
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -183.978255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.978255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.705528 (E_RNA)
where:
Base-Base interactions energy: -114.384
where: short stacking energy: -35.916
Base-Backbone interact. energy: -1.294
local terms energy: -69.120860
where:
bonds (distance) C4'-P energy: -10.651
bonds (distance) P-C4' energy: -20.445
flat angles C4'-P-C4' energy: -14.356
flat angles P-C4'-P energy: -11.744
tors. eta vs tors. theta energy: -11.926
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -168.377278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.377278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.608928 (E_RNA)
where:
Base-Base interactions energy: -105.735
where: short stacking energy: -34.796
Base-Backbone interact. energy: -0.812
local terms energy: -65.061097
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -15.974
flat angles C4'-P-C4' energy: -16.657
flat angles P-C4'-P energy: -4.085
tors. eta vs tors. theta energy: -10.724
Dist. restrs. and SS energy: 3.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -125.151019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.151019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.586314 (E_RNA)
where:
Base-Base interactions energy: -75.733
where: short stacking energy: -23.920
Base-Backbone interact. energy: -0.237
local terms energy: -54.618101
where:
bonds (distance) C4'-P energy: -12.074
bonds (distance) P-C4' energy: -13.345
flat angles C4'-P-C4' energy: -15.076
flat angles P-C4'-P energy: -13.166
tors. eta vs tors. theta energy: -0.956
Dist. restrs. and SS energy: 5.435 (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: 1
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -244.326383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.326383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.680548 (E_RNA)
where:
Base-Base interactions energy: -159.878
where: short stacking energy: -72.749
Base-Backbone interact. energy: -0.215
local terms energy: -84.853507
where:
bonds (distance) C4'-P energy: -17.250
bonds (distance) P-C4' energy: -18.528
flat angles C4'-P-C4' energy: -18.350
flat angles P-C4'-P energy: -13.826
tors. eta vs tors. theta energy: -16.899
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -225.399609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.399609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.622542 (E_RNA)
where:
Base-Base interactions energy: -147.793
where: short stacking energy: -58.476
Base-Backbone interact. energy: -0.463
local terms energy: -77.366698
where:
bonds (distance) C4'-P energy: -15.636
bonds (distance) P-C4' energy: -20.253
flat angles C4'-P-C4' energy: -16.781
flat angles P-C4'-P energy: -6.776
tors. eta vs tors. theta energy: -17.920
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: 431
Temperature: 1.028571
Total energy: -214.455878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.455878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.535831 (E_RNA)
where:
Base-Base interactions energy: -146.267
where: short stacking energy: -64.786
Base-Backbone interact. energy: -0.235
local terms energy: -70.210431
where:
bonds (distance) C4'-P energy: -17.394
bonds (distance) P-C4' energy: -14.581
flat angles C4'-P-C4' energy: -17.614
flat angles P-C4'-P energy: -8.186
tors. eta vs tors. theta energy: -12.435
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -211.855591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.855591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.101509 (E_RNA)
where:
Base-Base interactions energy: -141.394
where: short stacking energy: -56.319
Base-Backbone interact. energy: -0.627
local terms energy: -70.080892
where:
bonds (distance) C4'-P energy: -11.461
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -15.700
flat angles P-C4'-P energy: -13.363
tors. eta vs tors. theta energy: -11.378
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -190.669990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.669990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.109372 (E_RNA)
where:
Base-Base interactions energy: -135.479
where: short stacking energy: -54.936
Base-Backbone interact. energy: -0.831
local terms energy: -54.799157
where:
bonds (distance) C4'-P energy: -9.851
bonds (distance) P-C4' energy: -9.664
flat angles C4'-P-C4' energy: -15.823
flat angles P-C4'-P energy: -7.726
tors. eta vs tors. theta energy: -11.735
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: 7
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -161.464744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.464744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.336886 (E_RNA)
where:
Base-Base interactions energy: -111.041
where: short stacking energy: -38.593
Base-Backbone interact. energy: -0.786
local terms energy: -53.510569
where:
bonds (distance) C4'-P energy: -8.965
bonds (distance) P-C4' energy: -12.828
flat angles C4'-P-C4' energy: -15.525
flat angles P-C4'-P energy: -6.999
tors. eta vs tors. theta energy: -9.193
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: 7, replica: 5
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -188.581782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.581782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.248389 (E_RNA)
where:
Base-Base interactions energy: -125.814
where: short stacking energy: -52.883
Base-Backbone interact. energy: -0.954
local terms energy: -63.805781
where:
bonds (distance) C4'-P energy: -15.613
bonds (distance) P-C4' energy: -9.053
flat angles C4'-P-C4' energy: -13.194
flat angles P-C4'-P energy: -10.002
tors. eta vs tors. theta energy: -15.944
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -127.584040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.584040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.336375 (E_RNA)
where:
Base-Base interactions energy: -86.043
where: short stacking energy: -31.791
Base-Backbone interact. energy: -0.159
local terms energy: -48.378323
where:
bonds (distance) C4'-P energy: -14.727
bonds (distance) P-C4' energy: -14.647
flat angles C4'-P-C4' energy: -11.174
flat angles P-C4'-P energy: -5.897
tors. eta vs tors. theta energy: -1.933
Dist. restrs. and SS energy: 6.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -230.096212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.096212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.471962 (E_RNA)
where:
Base-Base interactions energy: -154.892
where: short stacking energy: -62.844
Base-Backbone interact. energy: -0.184
local terms energy: -75.662317
where:
bonds (distance) C4'-P energy: -17.746
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -13.749
flat angles P-C4'-P energy: -12.939
tors. eta vs tors. theta energy: -14.591
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -239.341892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.341892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.580846 (E_RNA)
where:
Base-Base interactions energy: -156.898
where: short stacking energy: -71.220
Base-Backbone interact. energy: -0.132
local terms energy: -82.550746
where:
bonds (distance) C4'-P energy: -16.033
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -18.206
flat angles P-C4'-P energy: -11.997
tors. eta vs tors. theta energy: -18.144
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -206.646707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.646707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.935919 (E_RNA)
where:
Base-Base interactions energy: -135.573
where: short stacking energy: -49.011
Base-Backbone interact. energy: -0.301
local terms energy: -71.061786
where:
bonds (distance) C4'-P energy: -11.429
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -15.338
flat angles P-C4'-P energy: -12.514
tors. eta vs tors. theta energy: -13.033
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: 4, replica: 4
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -222.684258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.684258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.984661 (E_RNA)
where:
Base-Base interactions energy: -140.816
where: short stacking energy: -62.644
Base-Backbone interact. energy: 0.294
local terms energy: -82.462754
where:
bonds (distance) C4'-P energy: -16.759
bonds (distance) P-C4' energy: -16.654
flat angles C4'-P-C4' energy: -18.035
flat angles P-C4'-P energy: -13.948
tors. eta vs tors. theta energy: -17.066
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: 8
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -191.198343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.198343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.893456 (E_RNA)
where:
Base-Base interactions energy: -126.600
where: short stacking energy: -40.589
Base-Backbone interact. energy: -1.110
local terms energy: -64.182987
where:
bonds (distance) C4'-P energy: -9.602
bonds (distance) P-C4' energy: -19.245
flat angles C4'-P-C4' energy: -17.263
flat angles P-C4'-P energy: -7.567
tors. eta vs tors. theta energy: -10.505
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: 6, replica: 7
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -159.178509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.178509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.561380 (E_RNA)
where:
Base-Base interactions energy: -105.271
where: short stacking energy: -32.237
Base-Backbone interact. energy: -0.780
local terms energy: -58.511109
where:
bonds (distance) C4'-P energy: -12.202
bonds (distance) P-C4' energy: -11.857
flat angles C4'-P-C4' energy: -14.661
flat angles P-C4'-P energy: -9.150
tors. eta vs tors. theta energy: -10.642
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -177.863427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.863427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.549289 (E_RNA)
where:
Base-Base interactions energy: -128.051
where: short stacking energy: -45.614
Base-Backbone interact. energy: -0.864
local terms energy: -49.634400
where:
bonds (distance) C4'-P energy: -7.591
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -7.436
flat angles P-C4'-P energy: -5.358
tors. eta vs tors. theta energy: -13.835
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: 8, replica: 3
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -130.148130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.148130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.324046 (E_RNA)
where:
Base-Base interactions energy: -74.541
where: short stacking energy: -25.242
Base-Backbone interact. energy: 0.146
local terms energy: -60.240833
where:
bonds (distance) C4'-P energy: -14.669
bonds (distance) P-C4' energy: -15.273
flat angles C4'-P-C4' energy: -15.910
flat angles P-C4'-P energy: -10.418
tors. eta vs tors. theta energy: -3.972
Dist. restrs. and SS energy: 4.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -228.265670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.265670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.697042 (E_RNA)
where:
Base-Base interactions energy: -151.310
where: short stacking energy: -58.159
Base-Backbone interact. energy: -0.951
local terms energy: -76.436559
where:
bonds (distance) C4'-P energy: -16.045
bonds (distance) P-C4' energy: -15.279
flat angles C4'-P-C4' energy: -15.220
flat angles P-C4'-P energy: -14.069
tors. eta vs tors. theta energy: -15.824
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -212.535772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.535772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.783984 (E_RNA)
where:
Base-Base interactions energy: -142.786
where: short stacking energy: -55.092
Base-Backbone interact. energy: 0.133
local terms energy: -70.289107
where:
bonds (distance) C4'-P energy: -14.292
bonds (distance) P-C4' energy: -16.366
flat angles C4'-P-C4' energy: -14.990
flat angles P-C4'-P energy: -11.419
tors. eta vs tors. theta energy: -13.221
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -222.826770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.826770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.411019 (E_RNA)
where:
Base-Base interactions energy: -158.363
where: short stacking energy: -71.695
Base-Backbone interact. energy: -0.120
local terms energy: -65.287770
where:
bonds (distance) C4'-P energy: -13.640
bonds (distance) P-C4' energy: -14.008
flat angles C4'-P-C4' energy: -17.605
flat angles P-C4'-P energy: -4.510
tors. eta vs tors. theta energy: -15.526
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -199.864639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.864639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.433899 (E_RNA)
where:
Base-Base interactions energy: -135.284
where: short stacking energy: -51.676
Base-Backbone interact. energy: -0.783
local terms energy: -64.367045
where:
bonds (distance) C4'-P energy: -14.007
bonds (distance) P-C4' energy: -12.802
flat angles C4'-P-C4' energy: -17.121
flat angles P-C4'-P energy: -6.966
tors. eta vs tors. theta energy: -13.472
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: 5, replica: 4
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -197.284047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.284047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.564912 (E_RNA)
where:
Base-Base interactions energy: -127.512
where: short stacking energy: -52.123
Base-Backbone interact. energy: -0.306
local terms energy: -72.636403
where:
bonds (distance) C4'-P energy: -16.888
bonds (distance) P-C4' energy: -16.086
flat angles C4'-P-C4' energy: -16.231
flat angles P-C4'-P energy: -10.042
tors. eta vs tors. theta energy: -13.390
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.890 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -179.210676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.210676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.887738 (E_RNA)
where:
Base-Base interactions energy: -115.639
where: short stacking energy: -43.067
Base-Backbone interact. energy: -0.945
local terms energy: -63.303667
where:
bonds (distance) C4'-P energy: -9.545
bonds (distance) P-C4' energy: -14.528
flat angles C4'-P-C4' energy: -16.519
flat angles P-C4'-P energy: -12.012
tors. eta vs tors. theta energy: -10.699
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -146.711457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.711457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.458915 (E_RNA)
where:
Base-Base interactions energy: -96.143
where: short stacking energy: -28.735
Base-Backbone interact. energy: -1.667
local terms energy: -57.649082
where:
bonds (distance) C4'-P energy: -19.530
bonds (distance) P-C4' energy: -9.947
flat angles C4'-P-C4' energy: -11.954
flat angles P-C4'-P energy: -9.376
tors. eta vs tors. theta energy: -6.843
Dist. restrs. and SS energy: 8.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -132.044872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.044872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.728503 (E_RNA)
where:
Base-Base interactions energy: -85.421
where: short stacking energy: -17.920
Base-Backbone interact. energy: -0.473
local terms energy: -49.835266
where:
bonds (distance) C4'-P energy: -9.357
bonds (distance) P-C4' energy: -16.329
flat angles C4'-P-C4' energy: -10.003
flat angles P-C4'-P energy: -9.023
tors. eta vs tors. theta energy: -5.123
Dist. restrs. and SS energy: 3.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -226.168187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.168187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.278707 (E_RNA)
where:
Base-Base interactions energy: -144.570
where: short stacking energy: -56.731
Base-Backbone interact. energy: -0.419
local terms energy: -81.480541
where:
bonds (distance) C4'-P energy: -16.931
bonds (distance) P-C4' energy: -17.733
flat angles C4'-P-C4' energy: -17.214
flat angles P-C4'-P energy: -14.941
tors. eta vs tors. theta energy: -14.662
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -218.246925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.246925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.462403 (E_RNA)
where:
Base-Base interactions energy: -141.850
where: short stacking energy: -51.175
Base-Backbone interact. energy: -0.200
local terms energy: -76.412719
where:
bonds (distance) C4'-P energy: -14.210
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -19.338
flat angles P-C4'-P energy: -10.836
tors. eta vs tors. theta energy: -12.043
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: 1
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -226.604536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.604536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.787986 (E_RNA)
where:
Base-Base interactions energy: -145.902
where: short stacking energy: -61.252
Base-Backbone interact. energy: -0.078
local terms energy: -81.331150
where:
bonds (distance) C4'-P energy: -17.209
bonds (distance) P-C4' energy: -19.361
flat angles C4'-P-C4' energy: -16.150
flat angles P-C4'-P energy: -14.581
tors. eta vs tors. theta energy: -14.031
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -202.028775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.028775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.593852 (E_RNA)
where:
Base-Base interactions energy: -137.183
where: short stacking energy: -51.461
Base-Backbone interact. energy: -0.589
local terms energy: -64.821678
where:
bonds (distance) C4'-P energy: -12.657
bonds (distance) P-C4' energy: -17.450
flat angles C4'-P-C4' energy: -8.169
flat angles P-C4'-P energy: -13.942
tors. eta vs tors. theta energy: -12.604
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -198.978483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.978483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.320033 (E_RNA)
where:
Base-Base interactions energy: -136.253
where: short stacking energy: -51.667
Base-Backbone interact. energy: 0.081
local terms energy: -63.168770
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -12.791
flat angles C4'-P-C4' energy: -13.923
flat angles P-C4'-P energy: -4.482
tors. eta vs tors. theta energy: -15.121
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -181.839699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.839699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.406746 (E_RNA)
where:
Base-Base interactions energy: -117.217
where: short stacking energy: -45.892
Base-Backbone interact. energy: -1.689
local terms energy: -63.745147
where:
bonds (distance) C4'-P energy: -12.853
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -12.074
flat angles P-C4'-P energy: -8.942
tors. eta vs tors. theta energy: -10.575
Dist. restrs. and SS energy: 0.567 (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: 434
Temperature: 1.285714
Total energy: -160.835967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.835967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.910081 (E_RNA)
where:
Base-Base interactions energy: -101.909
where: short stacking energy: -39.939
Base-Backbone interact. energy: -0.707
local terms energy: -63.294441
where:
bonds (distance) C4'-P energy: -12.990
bonds (distance) P-C4' energy: -18.719
flat angles C4'-P-C4' energy: -15.231
flat angles P-C4'-P energy: -6.317
tors. eta vs tors. theta energy: -10.037
Dist. restrs. and SS energy: 5.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -162.539914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.539914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.479446 (E_RNA)
where:
Base-Base interactions energy: -111.828
where: short stacking energy: -44.783
Base-Backbone interact. energy: -0.562
local terms energy: -56.089357
where:
bonds (distance) C4'-P energy: -14.124
bonds (distance) P-C4' energy: -14.251
flat angles C4'-P-C4' energy: -13.764
flat angles P-C4'-P energy: -3.931
tors. eta vs tors. theta energy: -10.019
Dist. restrs. and SS energy: 5.940 (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: 2
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -232.517371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.517371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.600070 (E_RNA)
where:
Base-Base interactions energy: -154.791
where: short stacking energy: -65.382
Base-Backbone interact. energy: -0.487
local terms energy: -77.395630
where:
bonds (distance) C4'-P energy: -16.350
bonds (distance) P-C4' energy: -14.668
flat angles C4'-P-C4' energy: -18.624
flat angles P-C4'-P energy: -10.742
tors. eta vs tors. theta energy: -17.012
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -237.935027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.935027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.940980 (E_RNA)
where:
Base-Base interactions energy: -156.006
where: short stacking energy: -68.383
Base-Backbone interact. energy: -0.180
local terms energy: -82.366087
where:
bonds (distance) C4'-P energy: -18.207
bonds (distance) P-C4' energy: -18.174
flat angles C4'-P-C4' energy: -14.149
flat angles P-C4'-P energy: -14.096
tors. eta vs tors. theta energy: -17.740
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -208.505049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.505049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.027932 (E_RNA)
where:
Base-Base interactions energy: -134.884
where: short stacking energy: -53.171
Base-Backbone interact. energy: -0.953
local terms energy: -73.227541
where:
bonds (distance) C4'-P energy: -14.760
bonds (distance) P-C4' energy: -19.749
flat angles C4'-P-C4' energy: -16.053
flat angles P-C4'-P energy: -12.340
tors. eta vs tors. theta energy: -10.325
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -210.414044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.414044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.736601 (E_RNA)
where:
Base-Base interactions energy: -139.406
where: short stacking energy: -57.619
Base-Backbone interact. energy: 0.050
local terms energy: -72.380970
where:
bonds (distance) C4'-P energy: -15.920
bonds (distance) P-C4' energy: -16.924
flat angles C4'-P-C4' energy: -18.332
flat angles P-C4'-P energy: -7.127
tors. eta vs tors. theta energy: -14.077
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -189.023694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.023694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.122718 (E_RNA)
where:
Base-Base interactions energy: -125.086
where: short stacking energy: -42.684
Base-Backbone interact. energy: -0.072
local terms energy: -64.484387
where:
bonds (distance) C4'-P energy: -14.231
bonds (distance) P-C4' energy: -17.403
flat angles C4'-P-C4' energy: -13.195
flat angles P-C4'-P energy: -10.051
tors. eta vs tors. theta energy: -9.605
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -193.913147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.913147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.653050 (E_RNA)
where:
Base-Base interactions energy: -122.186
where: short stacking energy: -42.686
Base-Backbone interact. energy: 0.136
local terms energy: -72.603085
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -17.946
flat angles C4'-P-C4' energy: -16.067
flat angles P-C4'-P energy: -11.767
tors. eta vs tors. theta energy: -9.591
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -129.958311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.958311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.200807 (E_RNA)
where:
Base-Base interactions energy: -82.100
where: short stacking energy: -24.843
Base-Backbone interact. energy: -1.178
local terms energy: -52.923382
where:
bonds (distance) C4'-P energy: -15.008
bonds (distance) P-C4' energy: -13.469
flat angles C4'-P-C4' energy: -10.870
flat angles P-C4'-P energy: -5.691
tors. eta vs tors. theta energy: -7.886
Dist. restrs. and SS energy: 6.242 (S_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: 435
Temperature: 1.350000
Total energy: -122.001915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.001915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.750824 (E_RNA)
where:
Base-Base interactions energy: -79.883
where: short stacking energy: -22.500
Base-Backbone interact. energy: -0.967
local terms energy: -51.250069
where:
bonds (distance) C4'-P energy: -14.688
bonds (distance) P-C4' energy: -13.054
flat angles C4'-P-C4' energy: -12.131
flat angles P-C4'-P energy: -8.275
tors. eta vs tors. theta energy: -3.102
Dist. restrs. and SS energy: 9.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -232.036684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.036684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.443906 (E_RNA)
where:
Base-Base interactions energy: -154.878
where: short stacking energy: -71.025
Base-Backbone interact. energy: -0.189
local terms energy: -77.980167
where:
bonds (distance) C4'-P energy: -15.919
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -13.951
flat angles P-C4'-P energy: -12.140
tors. eta vs tors. theta energy: -17.605
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -234.875705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.875705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.030449 (E_RNA)
where:
Base-Base interactions energy: -146.689
where: short stacking energy: -58.679
Base-Backbone interact. energy: -0.192
local terms energy: -89.176342
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -18.398
flat angles C4'-P-C4' energy: -18.000
flat angles P-C4'-P energy: -14.124
tors. eta vs tors. theta energy: -20.109
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -215.995638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.995638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.489267 (E_RNA)
where:
Base-Base interactions energy: -142.429
where: short stacking energy: -56.673
Base-Backbone interact. energy: -0.632
local terms energy: -73.428373
where:
bonds (distance) C4'-P energy: -15.518
bonds (distance) P-C4' energy: -16.270
flat angles C4'-P-C4' energy: -17.359
flat angles P-C4'-P energy: -10.195
tors. eta vs tors. theta energy: -14.086
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -198.694025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.694025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.442881 (E_RNA)
where:
Base-Base interactions energy: -131.833
where: short stacking energy: -52.761
Base-Backbone interact. energy: -0.406
local terms energy: -67.440728
where:
bonds (distance) C4'-P energy: -14.956
bonds (distance) P-C4' energy: -15.456
flat angles C4'-P-C4' energy: -15.137
flat angles P-C4'-P energy: -14.674
tors. eta vs tors. theta energy: -7.219
Dist. restrs. and SS energy: 0.749 (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: 5
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -179.262859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.262859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.922518 (E_RNA)
where:
Base-Base interactions energy: -124.610
where: short stacking energy: -43.545
Base-Backbone interact. energy: -0.559
local terms energy: -54.998355
where:
bonds (distance) C4'-P energy: -12.355
bonds (distance) P-C4' energy: -15.028
flat angles C4'-P-C4' energy: -10.168
flat angles P-C4'-P energy: -10.815
tors. eta vs tors. theta energy: -6.633
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -189.303768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.303768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.006755 (E_RNA)
where:
Base-Base interactions energy: -125.092
where: short stacking energy: -43.773
Base-Backbone interact. energy: -0.005
local terms energy: -65.485698
where:
bonds (distance) C4'-P energy: -10.973
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -16.530
flat angles P-C4'-P energy: -10.570
tors. eta vs tors. theta energy: -8.336
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -149.420807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.420807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.147237 (E_RNA)
where:
Base-Base interactions energy: -107.282
where: short stacking energy: -42.054
Base-Backbone interact. energy: -1.338
local terms energy: -47.577802
where:
bonds (distance) C4'-P energy: -14.123
bonds (distance) P-C4' energy: -14.728
flat angles C4'-P-C4' energy: -10.178
flat angles P-C4'-P energy: -1.494
tors. eta vs tors. theta energy: -7.054
Dist. restrs. and SS energy: 5.726 (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: 3
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -123.959153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.959153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.570831 (E_RNA)
where:
Base-Base interactions energy: -73.227
where: short stacking energy: -26.703
Base-Backbone interact. energy: -0.208
local terms energy: -54.135897
where:
bonds (distance) C4'-P energy: -13.084
bonds (distance) P-C4' energy: -16.935
flat angles C4'-P-C4' energy: -11.697
flat angles P-C4'-P energy: -7.018
tors. eta vs tors. theta energy: -5.401
Dist. restrs. and SS energy: 3.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -240.175583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.175583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.696384 (E_RNA)
where:
Base-Base interactions energy: -154.934
where: short stacking energy: -69.671
Base-Backbone interact. energy: -0.277
local terms energy: -86.002238
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -19.944
flat angles P-C4'-P energy: -16.284
tors. eta vs tors. theta energy: -18.321
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -227.679056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.679056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.940404 (E_RNA)
where:
Base-Base interactions energy: -147.484
where: short stacking energy: -65.296
Base-Backbone interact. energy: -0.157
local terms energy: -81.631082
where:
bonds (distance) C4'-P energy: -14.852
bonds (distance) P-C4' energy: -18.259
flat angles C4'-P-C4' energy: -19.073
flat angles P-C4'-P energy: -9.693
tors. eta vs tors. theta energy: -19.754
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -199.086056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.086056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.433195 (E_RNA)
where:
Base-Base interactions energy: -135.850
where: short stacking energy: -54.408
Base-Backbone interact. energy: 0.558
local terms energy: -64.647763
where:
bonds (distance) C4'-P energy: -13.233
bonds (distance) P-C4' energy: -17.584
flat angles C4'-P-C4' energy: -13.334
flat angles P-C4'-P energy: -9.983
tors. eta vs tors. theta energy: -10.513
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -175.091501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.091501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.494298 (E_RNA)
where:
Base-Base interactions energy: -117.983
where: short stacking energy: -37.851
Base-Backbone interact. energy: -0.871
local terms energy: -58.401399
where:
bonds (distance) C4'-P energy: -11.771
bonds (distance) P-C4' energy: -14.706
flat angles C4'-P-C4' energy: -10.708
flat angles P-C4'-P energy: -12.903
tors. eta vs tors. theta energy: -8.313
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -183.159322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.159322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.385176 (E_RNA)
where:
Base-Base interactions energy: -121.551
where: short stacking energy: -50.349
Base-Backbone interact. energy: 0.129
local terms energy: -61.962375
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -11.226
flat angles C4'-P-C4' energy: -13.846
flat angles P-C4'-P energy: -9.860
tors. eta vs tors. theta energy: -9.533
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: 6, replica: 7
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -160.024066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.024066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.630848 (E_RNA)
where:
Base-Base interactions energy: -107.899
where: short stacking energy: -43.478
Base-Backbone interact. energy: -1.333
local terms energy: -61.558542
where:
bonds (distance) C4'-P energy: -16.968
bonds (distance) P-C4' energy: -14.509
flat angles C4'-P-C4' energy: -15.441
flat angles P-C4'-P energy: -4.880
tors. eta vs tors. theta energy: -9.760
Dist. restrs. and SS energy: 8.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -177.865822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.865822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.176602 (E_RNA)
where:
Base-Base interactions energy: -113.365
where: short stacking energy: -42.315
Base-Backbone interact. energy: -0.172
local terms energy: -65.503337
where:
bonds (distance) C4'-P energy: -16.605
bonds (distance) P-C4' energy: -12.320
flat angles C4'-P-C4' energy: -14.534
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -8.814
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -126.019426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.019426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.271055 (E_RNA)
where:
Base-Base interactions energy: -65.465
where: short stacking energy: -22.391
Base-Backbone interact. energy: -0.157
local terms energy: -66.649349
where:
bonds (distance) C4'-P energy: -18.536
bonds (distance) P-C4' energy: -18.119
flat angles C4'-P-C4' energy: -16.259
flat angles P-C4'-P energy: -8.306
tors. eta vs tors. theta energy: -5.429
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -236.278964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.278964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.541640 (E_RNA)
where:
Base-Base interactions energy: -155.410
where: short stacking energy: -69.664
Base-Backbone interact. energy: -0.353
local terms energy: -81.218017
where:
bonds (distance) C4'-P energy: -13.226
bonds (distance) P-C4' energy: -15.882
flat angles C4'-P-C4' energy: -19.276
flat angles P-C4'-P energy: -13.446
tors. eta vs tors. theta energy: -19.388
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -230.519475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.519475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.069620 (E_RNA)
where:
Base-Base interactions energy: -151.671
where: short stacking energy: -66.322
Base-Backbone interact. energy: -0.510
local terms energy: -79.042213
where:
bonds (distance) C4'-P energy: -15.515
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -18.529
flat angles P-C4'-P energy: -11.220
tors. eta vs tors. theta energy: -15.330
Dist. restrs. and SS energy: 0.550 (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: 438
Temperature: 1.028571
Total energy: -200.519311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.519311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.868523 (E_RNA)
where:
Base-Base interactions energy: -133.396
where: short stacking energy: -49.839
Base-Backbone interact. energy: -0.645
local terms energy: -68.956106
where:
bonds (distance) C4'-P energy: -15.479
bonds (distance) P-C4' energy: -20.356
flat angles C4'-P-C4' energy: -11.734
flat angles P-C4'-P energy: -10.716
tors. eta vs tors. theta energy: -10.672
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -178.998960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.998960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.083971 (E_RNA)
where:
Base-Base interactions energy: -119.201
where: short stacking energy: -47.206
Base-Backbone interact. energy: 0.795
local terms energy: -62.677558
where:
bonds (distance) C4'-P energy: -11.479
bonds (distance) P-C4' energy: -19.563
flat angles C4'-P-C4' energy: -13.501
flat angles P-C4'-P energy: -6.355
tors. eta vs tors. theta energy: -11.779
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -183.206415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.206415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.560594 (E_RNA)
where:
Base-Base interactions energy: -122.930
where: short stacking energy: -42.422
Base-Backbone interact. energy: 1.464
local terms energy: -62.605365
where:
bonds (distance) C4'-P energy: -17.024
bonds (distance) P-C4' energy: -16.257
flat angles C4'-P-C4' energy: -14.769
flat angles P-C4'-P energy: -6.083
tors. eta vs tors. theta energy: -8.472
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -172.353657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.353657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.068547 (E_RNA)
where:
Base-Base interactions energy: -116.544
where: short stacking energy: -46.572
Base-Backbone interact. energy: -1.202
local terms energy: -62.375061
where:
bonds (distance) C4'-P energy: -15.712
bonds (distance) P-C4' energy: -11.635
flat angles C4'-P-C4' energy: -8.296
flat angles P-C4'-P energy: -9.583
tors. eta vs tors. theta energy: -17.149
Dist. restrs. and SS energy: 5.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -168.222306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.222306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.744524 (E_RNA)
where:
Base-Base interactions energy: -114.250
where: short stacking energy: -49.018
Base-Backbone interact. energy: -0.339
local terms energy: -59.893766
where:
bonds (distance) C4'-P energy: -13.496
bonds (distance) P-C4' energy: -10.618
flat angles C4'-P-C4' energy: -15.005
flat angles P-C4'-P energy: -9.816
tors. eta vs tors. theta energy: -10.959
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.739 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -132.996044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.996044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.589375 (E_RNA)
where:
Base-Base interactions energy: -91.630
where: short stacking energy: -34.338
Base-Backbone interact. energy: -0.158
local terms energy: -46.283512
where:
bonds (distance) C4'-P energy: -12.179
bonds (distance) P-C4' energy: -8.140
flat angles C4'-P-C4' energy: -12.771
flat angles P-C4'-P energy: -9.374
tors. eta vs tors. theta energy: -3.819
Dist. restrs. and SS energy: 4.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -235.862273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.862273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.369304 (E_RNA)
where:
Base-Base interactions energy: -147.493
where: short stacking energy: -65.397
Base-Backbone interact. energy: -0.147
local terms energy: -89.196561
where:
bonds (distance) C4'-P energy: -14.803
bonds (distance) P-C4' energy: -19.320
flat angles C4'-P-C4' energy: -20.231
flat angles P-C4'-P energy: -15.624
tors. eta vs tors. theta energy: -19.219
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -205.006734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.006734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.028041 (E_RNA)
where:
Base-Base interactions energy: -142.080
where: short stacking energy: -52.092
Base-Backbone interact. energy: -0.479
local terms energy: -62.469008
where:
bonds (distance) C4'-P energy: -14.554
bonds (distance) P-C4' energy: -15.740
flat angles C4'-P-C4' energy: -13.098
flat angles P-C4'-P energy: -9.469
tors. eta vs tors. theta energy: -9.607
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -217.588191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.588191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.072757 (E_RNA)
where:
Base-Base interactions energy: -146.830
where: short stacking energy: -61.525
Base-Backbone interact. energy: -0.164
local terms energy: -71.928659
where:
bonds (distance) C4'-P energy: -11.798
bonds (distance) P-C4' energy: -9.596
flat angles C4'-P-C4' energy: -19.531
flat angles P-C4'-P energy: -11.872
tors. eta vs tors. theta energy: -19.133
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -173.039365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.039365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.879495 (E_RNA)
where:
Base-Base interactions energy: -126.791
where: short stacking energy: -51.806
Base-Backbone interact. energy: -0.391
local terms energy: -47.914087
where:
bonds (distance) C4'-P energy: -11.825
bonds (distance) P-C4' energy: -8.766
flat angles C4'-P-C4' energy: -4.590
flat angles P-C4'-P energy: -12.009
tors. eta vs tors. theta energy: -10.723
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -178.931231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.931231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.938670 (E_RNA)
where:
Base-Base interactions energy: -118.989
where: short stacking energy: -43.410
Base-Backbone interact. energy: -0.670
local terms energy: -62.297640
where:
bonds (distance) C4'-P energy: -14.194
bonds (distance) P-C4' energy: -15.457
flat angles C4'-P-C4' energy: -13.768
flat angles P-C4'-P energy: -7.304
tors. eta vs tors. theta energy: -11.575
Dist. restrs. and SS energy: 3.007 (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: 439
Temperature: 1.221429
Total energy: -186.204850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.204850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.405056 (E_RNA)
where:
Base-Base interactions energy: -121.884
where: short stacking energy: -43.291
Base-Backbone interact. energy: -0.650
local terms energy: -66.044680
where:
bonds (distance) C4'-P energy: -16.977
bonds (distance) P-C4' energy: -14.475
flat angles C4'-P-C4' energy: -15.226
flat angles P-C4'-P energy: -11.061
tors. eta vs tors. theta energy: -8.306
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -157.200180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.200180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.480339 (E_RNA)
where:
Base-Base interactions energy: -115.078
where: short stacking energy: -33.791
Base-Backbone interact. energy: -1.089
local terms energy: -50.047524
where:
bonds (distance) C4'-P energy: -10.919
bonds (distance) P-C4' energy: -12.812
flat angles C4'-P-C4' energy: -11.472
flat angles P-C4'-P energy: -7.517
tors. eta vs tors. theta energy: -7.327
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.734 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -130.914410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.914410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.052210 (E_RNA)
where:
Base-Base interactions energy: -89.195
where: short stacking energy: -30.776
Base-Backbone interact. energy: -0.402
local terms energy: -45.455712
where:
bonds (distance) C4'-P energy: -10.286
bonds (distance) P-C4' energy: -17.928
flat angles C4'-P-C4' energy: -13.366
flat angles P-C4'-P energy: -5.468
tors. eta vs tors. theta energy: 1.593
Dist. restrs. and SS energy: 4.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -221.107437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.107437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.278322 (E_RNA)
where:
Base-Base interactions energy: -147.408
where: short stacking energy: -65.290
Base-Backbone interact. energy: -0.502
local terms energy: -74.605288
where:
bonds (distance) C4'-P energy: -12.879
bonds (distance) P-C4' energy: -15.024
flat angles C4'-P-C4' energy: -17.661
flat angles P-C4'-P energy: -16.529
tors. eta vs tors. theta energy: -12.512
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -241.008690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.008690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.332669 (E_RNA)
where:
Base-Base interactions energy: -153.941
where: short stacking energy: -66.350
Base-Backbone interact. energy: -0.478
local terms energy: -87.332389
where:
bonds (distance) C4'-P energy: -19.812
bonds (distance) P-C4' energy: -19.089
flat angles C4'-P-C4' energy: -19.951
flat angles P-C4'-P energy: -9.857
tors. eta vs tors. theta energy: -18.623
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -224.744707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.744707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.006057 (E_RNA)
where:
Base-Base interactions energy: -140.875
where: short stacking energy: -63.561
Base-Backbone interact. energy: -0.182
local terms energy: -84.957175
where:
bonds (distance) C4'-P energy: -16.484
bonds (distance) P-C4' energy: -17.028
flat angles C4'-P-C4' energy: -19.802
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -18.888
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -183.953942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.953942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.019778 (E_RNA)
where:
Base-Base interactions energy: -123.444
where: short stacking energy: -48.343
Base-Backbone interact. energy: -0.316
local terms energy: -61.260125
where:
bonds (distance) C4'-P energy: -13.195
bonds (distance) P-C4' energy: -18.505
flat angles C4'-P-C4' energy: -11.383
flat angles P-C4'-P energy: -4.533
tors. eta vs tors. theta energy: -13.644
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -197.414449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.414449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.389970 (E_RNA)
where:
Base-Base interactions energy: -132.325
where: short stacking energy: -48.799
Base-Backbone interact. energy: 0.890
local terms energy: -67.955087
where:
bonds (distance) C4'-P energy: -16.890
bonds (distance) P-C4' energy: -14.257
flat angles C4'-P-C4' energy: -15.787
flat angles P-C4'-P energy: -8.871
tors. eta vs tors. theta energy: -12.151
Dist. restrs. and SS energy: 1.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -192.022896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.022896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.471709 (E_RNA)
where:
Base-Base interactions energy: -129.582
where: short stacking energy: -48.193
Base-Backbone interact. energy: -0.595
local terms energy: -62.294693
where:
bonds (distance) C4'-P energy: -13.938
bonds (distance) P-C4' energy: -9.043
flat angles C4'-P-C4' energy: -17.703
flat angles P-C4'-P energy: -6.672
tors. eta vs tors. theta energy: -14.939
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -132.542214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.542214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.826910 (E_RNA)
where:
Base-Base interactions energy: -84.513
where: short stacking energy: -31.614
Base-Backbone interact. energy: -0.164
local terms energy: -53.150211
where:
bonds (distance) C4'-P energy: -16.263
bonds (distance) P-C4' energy: -11.574
flat angles C4'-P-C4' energy: -12.995
flat angles P-C4'-P energy: -5.939
tors. eta vs tors. theta energy: -6.378
Dist. restrs. and SS energy: 5.285 (S_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: 440
Temperature: 1.350000
Total energy: -143.143935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.143935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.216626 (E_RNA)
where:
Base-Base interactions energy: -91.245
where: short stacking energy: -37.910
Base-Backbone interact. energy: -0.081
local terms energy: -58.831947
where:
bonds (distance) C4'-P energy: -12.959
bonds (distance) P-C4' energy: -14.783
flat angles C4'-P-C4' energy: -13.485
flat angles P-C4'-P energy: -10.401
tors. eta vs tors. theta energy: -7.204
Dist. restrs. and SS energy: 4.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.941 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -216.308851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.308851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.394025 (E_RNA)
where:
Base-Base interactions energy: -144.864
where: short stacking energy: -56.217
Base-Backbone interact. energy: -0.494
local terms energy: -71.621983
where:
bonds (distance) C4'-P energy: -15.813
bonds (distance) P-C4' energy: -19.543
flat angles C4'-P-C4' energy: -14.962
flat angles P-C4'-P energy: -8.729
tors. eta vs tors. theta energy: -12.575
Dist. restrs. and SS energy: 0.085 (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: 2
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -228.416726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.416726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.968843 (E_RNA)
where:
Base-Base interactions energy: -146.302
where: short stacking energy: -60.691
Base-Backbone interact. energy: -0.401
local terms energy: -82.939408
where:
bonds (distance) C4'-P energy: -14.948
bonds (distance) P-C4' energy: -16.693
flat angles C4'-P-C4' energy: -19.565
flat angles P-C4'-P energy: -13.323
tors. eta vs tors. theta energy: -18.410
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -226.021264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.021264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.743403 (E_RNA)
where:
Base-Base interactions energy: -144.934
where: short stacking energy: -60.347
Base-Backbone interact. energy: -0.155
local terms energy: -81.653772
where:
bonds (distance) C4'-P energy: -15.694
bonds (distance) P-C4' energy: -20.934
flat angles C4'-P-C4' energy: -14.955
flat angles P-C4'-P energy: -14.392
tors. eta vs tors. theta energy: -15.680
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -205.677946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.677946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.758849 (E_RNA)
where:
Base-Base interactions energy: -133.415
where: short stacking energy: -50.765
Base-Backbone interact. energy: -0.192
local terms energy: -72.152227
where:
bonds (distance) C4'-P energy: -17.701
bonds (distance) P-C4' energy: -17.992
flat angles C4'-P-C4' energy: -15.756
flat angles P-C4'-P energy: -9.663
tors. eta vs tors. theta energy: -11.041
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -204.806569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.806569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.299024 (E_RNA)
where:
Base-Base interactions energy: -133.899
where: short stacking energy: -51.646
Base-Backbone interact. energy: -0.635
local terms energy: -71.382069
where:
bonds (distance) C4'-P energy: -14.946
bonds (distance) P-C4' energy: -13.125
flat angles C4'-P-C4' energy: -17.006
flat angles P-C4'-P energy: -9.918
tors. eta vs tors. theta energy: -16.387
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -182.223743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.223743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.973861 (E_RNA)
where:
Base-Base interactions energy: -122.707
where: short stacking energy: -49.495
Base-Backbone interact. energy: -0.516
local terms energy: -65.996529
where:
bonds (distance) C4'-P energy: -7.450
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -16.742
flat angles P-C4'-P energy: -9.537
tors. eta vs tors. theta energy: -12.600
Dist. restrs. and SS energy: 5.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -133.516860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.516860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.672042 (E_RNA)
where:
Base-Base interactions energy: -90.162
where: short stacking energy: -35.920
Base-Backbone interact. energy: 0.141
local terms energy: -54.935529
where:
bonds (distance) C4'-P energy: -12.954
bonds (distance) P-C4' energy: -15.321
flat angles C4'-P-C4' energy: -12.939
flat angles P-C4'-P energy: -4.939
tors. eta vs tors. theta energy: -8.783
Dist. restrs. and SS energy: 11.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -144.273527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.273527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.519069 (E_RNA)
where:
Base-Base interactions energy: -92.544
where: short stacking energy: -31.117
Base-Backbone interact. energy: -0.511
local terms energy: -62.832187
where:
bonds (distance) C4'-P energy: -11.200
bonds (distance) P-C4' energy: -17.021
flat angles C4'-P-C4' energy: -17.467
flat angles P-C4'-P energy: -8.794
tors. eta vs tors. theta energy: -8.350
Dist. restrs. and SS energy: 8.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.368 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -229.123561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.123561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.238351 (E_RNA)
where:
Base-Base interactions energy: -147.155
where: short stacking energy: -59.563
Base-Backbone interact. energy: -0.222
local terms energy: -83.020558
where:
bonds (distance) C4'-P energy: -14.006
bonds (distance) P-C4' energy: -18.897
flat angles C4'-P-C4' energy: -19.013
flat angles P-C4'-P energy: -13.298
tors. eta vs tors. theta energy: -17.807
Dist. restrs. and SS energy: 0.115 (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: 6
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -222.431589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.431589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.557956 (E_RNA)
where:
Base-Base interactions energy: -147.697
where: short stacking energy: -59.021
Base-Backbone interact. energy: -0.441
local terms energy: -76.757068
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -13.194
flat angles P-C4'-P energy: -15.103
tors. eta vs tors. theta energy: -12.385
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -231.467111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.467111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.794863 (E_RNA)
where:
Base-Base interactions energy: -149.087
where: short stacking energy: -57.858
Base-Backbone interact. energy: -0.044
local terms energy: -82.663811
where:
bonds (distance) C4'-P energy: -18.500
bonds (distance) P-C4' energy: -15.357
flat angles C4'-P-C4' energy: -16.996
flat angles P-C4'-P energy: -14.002
tors. eta vs tors. theta energy: -17.810
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -200.221853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.221853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.978343 (E_RNA)
where:
Base-Base interactions energy: -130.533
where: short stacking energy: -56.206
Base-Backbone interact. energy: -0.221
local terms energy: -70.306188
where:
bonds (distance) C4'-P energy: -16.491
bonds (distance) P-C4' energy: -15.999
flat angles C4'-P-C4' energy: -16.941
flat angles P-C4'-P energy: -13.226
tors. eta vs tors. theta energy: -7.650
Dist. restrs. and SS energy: 0.756 (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: 8
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -184.742483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.742483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.172059 (E_RNA)
where:
Base-Base interactions energy: -123.776
where: short stacking energy: -51.506
Base-Backbone interact. energy: -0.989
local terms energy: -62.406547
where:
bonds (distance) C4'-P energy: -15.645
bonds (distance) P-C4' energy: -12.972
flat angles C4'-P-C4' energy: -14.377
flat angles P-C4'-P energy: -9.237
tors. eta vs tors. theta energy: -10.176
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -178.583738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.583738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.757289 (E_RNA)
where:
Base-Base interactions energy: -113.535
where: short stacking energy: -39.549
Base-Backbone interact. energy: -0.399
local terms energy: -67.823191
where:
bonds (distance) C4'-P energy: -14.940
bonds (distance) P-C4' energy: -18.808
flat angles C4'-P-C4' energy: -15.088
flat angles P-C4'-P energy: -8.533
tors. eta vs tors. theta energy: -10.454
Dist. restrs. and SS energy: 3.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -141.537399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.537399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.085906 (E_RNA)
where:
Base-Base interactions energy: -82.758
where: short stacking energy: -26.276
Base-Backbone interact. energy: -0.811
local terms energy: -61.517464
where:
bonds (distance) C4'-P energy: -12.041
bonds (distance) P-C4' energy: -18.057
flat angles C4'-P-C4' energy: -16.856
flat angles P-C4'-P energy: -9.339
tors. eta vs tors. theta energy: -5.224
Dist. restrs. and SS energy: 3.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -133.415241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.415241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.772342 (E_RNA)
where:
Base-Base interactions energy: -87.905
where: short stacking energy: -32.342
Base-Backbone interact. energy: -0.828
local terms energy: -50.414345
where:
bonds (distance) C4'-P energy: -16.161
bonds (distance) P-C4' energy: -5.744
flat angles C4'-P-C4' energy: -15.898
flat angles P-C4'-P energy: -7.503
tors. eta vs tors. theta energy: -5.108
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -229.166447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.166447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.902429 (E_RNA)
where:
Base-Base interactions energy: -147.699
where: short stacking energy: -61.890
Base-Backbone interact. energy: -0.476
local terms energy: -82.776567
where:
bonds (distance) C4'-P energy: -18.951
bonds (distance) P-C4' energy: -20.186
flat angles C4'-P-C4' energy: -14.732
flat angles P-C4'-P energy: -11.270
tors. eta vs tors. theta energy: -17.637
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -230.396239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.396239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.474976 (E_RNA)
where:
Base-Base interactions energy: -158.330
where: short stacking energy: -65.726
Base-Backbone interact. energy: -0.122
local terms energy: -72.342487
where:
bonds (distance) C4'-P energy: -12.825
bonds (distance) P-C4' energy: -13.861
flat angles C4'-P-C4' energy: -17.081
flat angles P-C4'-P energy: -12.884
tors. eta vs tors. theta energy: -15.692
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -197.146875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.146875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.496814 (E_RNA)
where:
Base-Base interactions energy: -138.913
where: short stacking energy: -53.785
Base-Backbone interact. energy: -0.443
local terms energy: -59.938988
where:
bonds (distance) C4'-P energy: -14.530
bonds (distance) P-C4' energy: -14.459
flat angles C4'-P-C4' energy: -14.497
flat angles P-C4'-P energy: -6.297
tors. eta vs tors. theta energy: -10.156
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -210.491622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.491622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.851064 (E_RNA)
where:
Base-Base interactions energy: -143.011
where: short stacking energy: -61.240
Base-Backbone interact. energy: -0.132
local terms energy: -68.497948
where:
bonds (distance) C4'-P energy: -10.546
bonds (distance) P-C4' energy: -18.485
flat angles C4'-P-C4' energy: -14.024
flat angles P-C4'-P energy: -11.893
tors. eta vs tors. theta energy: -13.551
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -175.866881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.866881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.684677 (E_RNA)
where:
Base-Base interactions energy: -105.873
where: short stacking energy: -37.981
Base-Backbone interact. energy: -1.027
local terms energy: -70.784876
where:
bonds (distance) C4'-P energy: -18.127
bonds (distance) P-C4' energy: -16.240
flat angles C4'-P-C4' energy: -16.732
flat angles P-C4'-P energy: -10.862
tors. eta vs tors. theta energy: -8.824
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -183.536729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.536729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.411637 (E_RNA)
where:
Base-Base interactions energy: -124.575
where: short stacking energy: -37.257
Base-Backbone interact. energy: -0.558
local terms energy: -59.278673
where:
bonds (distance) C4'-P energy: -14.224
bonds (distance) P-C4' energy: -15.958
flat angles C4'-P-C4' energy: -12.998
flat angles P-C4'-P energy: -7.676
tors. eta vs tors. theta energy: -8.422
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -152.219176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.219176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.008401 (E_RNA)
where:
Base-Base interactions energy: -98.449
where: short stacking energy: -35.529
Base-Backbone interact. energy: -0.081
local terms energy: -57.479196
where:
bonds (distance) C4'-P energy: -12.410
bonds (distance) P-C4' energy: -18.831
flat angles C4'-P-C4' energy: -11.349
flat angles P-C4'-P energy: -9.500
tors. eta vs tors. theta energy: -5.389
Dist. restrs. and SS energy: 3.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -146.011531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.011531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.699111 (E_RNA)
where:
Base-Base interactions energy: -97.076
where: short stacking energy: -32.522
Base-Backbone interact. energy: 1.563
local terms energy: -53.186144
where:
bonds (distance) C4'-P energy: -11.585
bonds (distance) P-C4' energy: -15.951
flat angles C4'-P-C4' energy: -16.859
flat angles P-C4'-P energy: -2.701
tors. eta vs tors. theta energy: -6.090
Dist. restrs. and SS energy: 2.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -229.274700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.274700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.051404 (E_RNA)
where:
Base-Base interactions energy: -148.063
where: short stacking energy: -64.195
Base-Backbone interact. energy: -0.182
local terms energy: -83.078364
where:
bonds (distance) C4'-P energy: -16.973
bonds (distance) P-C4' energy: -20.444
flat angles C4'-P-C4' energy: -18.110
flat angles P-C4'-P energy: -8.721
tors. eta vs tors. theta energy: -18.829
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -234.125360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.125360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.555658 (E_RNA)
where:
Base-Base interactions energy: -156.225
where: short stacking energy: -66.729
Base-Backbone interact. energy: -0.236
local terms energy: -78.094449
where:
bonds (distance) C4'-P energy: -17.142
bonds (distance) P-C4' energy: -14.454
flat angles C4'-P-C4' energy: -17.169
flat angles P-C4'-P energy: -10.450
tors. eta vs tors. theta energy: -18.880
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: 3, replica: 4
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -212.416220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.416220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.989390 (E_RNA)
where:
Base-Base interactions energy: -141.250
where: short stacking energy: -59.810
Base-Backbone interact. energy: -0.336
local terms energy: -72.688040
where:
bonds (distance) C4'-P energy: -19.804
bonds (distance) P-C4' energy: -15.536
flat angles C4'-P-C4' energy: -16.911
flat angles P-C4'-P energy: -7.924
tors. eta vs tors. theta energy: -12.513
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -196.540931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.540931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.841661 (E_RNA)
where:
Base-Base interactions energy: -126.447
where: short stacking energy: -46.815
Base-Backbone interact. energy: 5.251
local terms energy: -75.856677
where:
bonds (distance) C4'-P energy: -14.353
bonds (distance) P-C4' energy: -18.847
flat angles C4'-P-C4' energy: -14.909
flat angles P-C4'-P energy: -15.625
tors. eta vs tors. theta energy: -12.124
Dist. restrs. and SS energy: 0.301 (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: 5
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -186.437498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.437498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.423536 (E_RNA)
where:
Base-Base interactions energy: -126.425
where: short stacking energy: -44.200
Base-Backbone interact. energy: -0.015
local terms energy: -61.929238
where:
bonds (distance) C4'-P energy: -11.462
bonds (distance) P-C4' energy: -13.233
flat angles C4'-P-C4' energy: -15.481
flat angles P-C4'-P energy: -11.452
tors. eta vs tors. theta energy: -10.300
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -163.901857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.901857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.304722 (E_RNA)
where:
Base-Base interactions energy: -106.403
where: short stacking energy: -32.926
Base-Backbone interact. energy: -1.007
local terms energy: -59.680731
where:
bonds (distance) C4'-P energy: -9.533
bonds (distance) P-C4' energy: -19.245
flat angles C4'-P-C4' energy: -11.153
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -9.082
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -158.452533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.452533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.588065 (E_RNA)
where:
Base-Base interactions energy: -112.430
where: short stacking energy: -36.335
Base-Backbone interact. energy: -0.899
local terms energy: -47.416816
where:
bonds (distance) C4'-P energy: -12.218
bonds (distance) P-C4' energy: -15.395
flat angles C4'-P-C4' energy: -13.193
flat angles P-C4'-P energy: -3.226
tors. eta vs tors. theta energy: -3.383
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -157.325330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.325330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.847477 (E_RNA)
where:
Base-Base interactions energy: -110.015
where: short stacking energy: -39.158
Base-Backbone interact. energy: 1.043
local terms energy: -48.875386
where:
bonds (distance) C4'-P energy: -12.423
bonds (distance) P-C4' energy: -12.305
flat angles C4'-P-C4' energy: -6.778
flat angles P-C4'-P energy: -8.709
tors. eta vs tors. theta energy: -8.660
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: 1, replica: 2
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -229.500823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.500823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.664790 (E_RNA)
where:
Base-Base interactions energy: -151.978
where: short stacking energy: -63.490
Base-Backbone interact. energy: -0.260
local terms energy: -81.823066
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -17.210
flat angles C4'-P-C4' energy: -18.028
flat angles P-C4'-P energy: -11.353
tors. eta vs tors. theta energy: -20.458
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.396 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -237.031752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.031752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.168284 (E_RNA)
where:
Base-Base interactions energy: -153.906
where: short stacking energy: -64.132
Base-Backbone interact. energy: -0.166
local terms energy: -83.095558
where:
bonds (distance) C4'-P energy: -15.648
bonds (distance) P-C4' energy: -15.336
flat angles C4'-P-C4' energy: -17.985
flat angles P-C4'-P energy: -12.791
tors. eta vs tors. theta energy: -21.335
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -210.794663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.794663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.025086 (E_RNA)
where:
Base-Base interactions energy: -140.388
where: short stacking energy: -56.336
Base-Backbone interact. energy: 0.717
local terms energy: -71.354705
where:
bonds (distance) C4'-P energy: -19.286
bonds (distance) P-C4' energy: -19.101
flat angles C4'-P-C4' energy: -10.489
flat angles P-C4'-P energy: -11.740
tors. eta vs tors. theta energy: -10.738
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -211.413681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.413681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.945515 (E_RNA)
where:
Base-Base interactions energy: -138.195
where: short stacking energy: -56.243
Base-Backbone interact. energy: -0.597
local terms energy: -73.153832
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -17.641
flat angles C4'-P-C4' energy: -15.011
flat angles P-C4'-P energy: -10.692
tors. eta vs tors. theta energy: -13.087
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -200.747489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.747489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.082258 (E_RNA)
where:
Base-Base interactions energy: -133.870
where: short stacking energy: -55.028
Base-Backbone interact. energy: -0.944
local terms energy: -66.715180
where:
bonds (distance) C4'-P energy: -15.796
bonds (distance) P-C4' energy: -14.694
flat angles C4'-P-C4' energy: -15.631
flat angles P-C4'-P energy: -12.709
tors. eta vs tors. theta energy: -7.886
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -184.545777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.545777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.827432 (E_RNA)
where:
Base-Base interactions energy: -122.560
where: short stacking energy: -43.170
Base-Backbone interact. energy: -1.562
local terms energy: -62.014953
where:
bonds (distance) C4'-P energy: -14.306
bonds (distance) P-C4' energy: -18.279
flat angles C4'-P-C4' energy: -15.142
flat angles P-C4'-P energy: -7.020
tors. eta vs tors. theta energy: -7.267
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -164.312714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.312714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.282956 (E_RNA)
where:
Base-Base interactions energy: -113.266
where: short stacking energy: -44.367
Base-Backbone interact. energy: -0.880
local terms energy: -54.095049
where:
bonds (distance) C4'-P energy: -12.504
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -14.168
flat angles P-C4'-P energy: 2.775
tors. eta vs tors. theta energy: -11.880
Dist. restrs. and SS energy: 1.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -133.035861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.035861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.320813 (E_RNA)
where:
Base-Base interactions energy: -95.669
where: short stacking energy: -36.255
Base-Backbone interact. energy: 0.086
local terms energy: -39.737934
where:
bonds (distance) C4'-P energy: -2.721
bonds (distance) P-C4' energy: -16.224
flat angles C4'-P-C4' energy: -8.542
flat angles P-C4'-P energy: -6.113
tors. eta vs tors. theta energy: -6.139
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -242.961537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.961537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.604386 (E_RNA)
where:
Base-Base interactions energy: -160.620
where: short stacking energy: -61.739
Base-Backbone interact. energy: -0.366
local terms energy: -82.618695
where:
bonds (distance) C4'-P energy: -18.248
bonds (distance) P-C4' energy: -17.751
flat angles C4'-P-C4' energy: -18.653
flat angles P-C4'-P energy: -8.883
tors. eta vs tors. theta energy: -19.083
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -231.804823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.804823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.974840 (E_RNA)
where:
Base-Base interactions energy: -151.648
where: short stacking energy: -66.078
Base-Backbone interact. energy: -0.630
local terms energy: -82.117494
where:
bonds (distance) C4'-P energy: -14.087
bonds (distance) P-C4' energy: -18.471
flat angles C4'-P-C4' energy: -17.119
flat angles P-C4'-P energy: -12.570
tors. eta vs tors. theta energy: -19.870
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -208.573347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.573347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.824949 (E_RNA)
where:
Base-Base interactions energy: -126.834
where: short stacking energy: -51.724
Base-Backbone interact. energy: -0.512
local terms energy: -81.479331
where:
bonds (distance) C4'-P energy: -18.652
bonds (distance) P-C4' energy: -20.602
flat angles C4'-P-C4' energy: -15.314
flat angles P-C4'-P energy: -12.202
tors. eta vs tors. theta energy: -14.709
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: 4
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -216.872106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.872106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.948206 (E_RNA)
where:
Base-Base interactions energy: -139.972
where: short stacking energy: -53.909
Base-Backbone interact. energy: -0.313
local terms energy: -76.828327
where:
bonds (distance) C4'-P energy: -15.831
bonds (distance) P-C4' energy: -18.480
flat angles C4'-P-C4' energy: -17.915
flat angles P-C4'-P energy: -12.327
tors. eta vs tors. theta energy: -12.275
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -196.229053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.229053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.379720 (E_RNA)
where:
Base-Base interactions energy: -126.979
where: short stacking energy: -47.517
Base-Backbone interact. energy: -1.134
local terms energy: -68.267084
where:
bonds (distance) C4'-P energy: -13.450
bonds (distance) P-C4' energy: -19.190
flat angles C4'-P-C4' energy: -15.804
flat angles P-C4'-P energy: -10.456
tors. eta vs tors. theta energy: -9.368
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: 6, replica: 7
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -170.981308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.981308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.700201 (E_RNA)
where:
Base-Base interactions energy: -109.783
where: short stacking energy: -35.336
Base-Backbone interact. energy: -0.717
local terms energy: -62.306321
where:
bonds (distance) C4'-P energy: -12.798
bonds (distance) P-C4' energy: -17.856
flat angles C4'-P-C4' energy: -14.656
flat angles P-C4'-P energy: -7.063
tors. eta vs tors. theta energy: -9.932
Dist. restrs. and SS energy: 1.719 (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: 8
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -164.041145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.041145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.946940 (E_RNA)
where:
Base-Base interactions energy: -109.965
where: short stacking energy: -31.017
Base-Backbone interact. energy: -0.589
local terms energy: -54.392199
where:
bonds (distance) C4'-P energy: -16.931
bonds (distance) P-C4' energy: -15.078
flat angles C4'-P-C4' energy: -12.503
flat angles P-C4'-P energy: -0.421
tors. eta vs tors. theta energy: -9.459
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -154.584993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.584993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.209640 (E_RNA)
where:
Base-Base interactions energy: -104.379
where: short stacking energy: -37.623
Base-Backbone interact. energy: -0.471
local terms energy: -52.359440
where:
bonds (distance) C4'-P energy: -12.723
bonds (distance) P-C4' energy: -11.665
flat angles C4'-P-C4' energy: -10.111
flat angles P-C4'-P energy: -8.065
tors. eta vs tors. theta energy: -9.795
Dist. restrs. and SS energy: 2.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -243.392071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.392071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.427659 (E_RNA)
where:
Base-Base interactions energy: -158.285
where: short stacking energy: -66.437
Base-Backbone interact. energy: -0.207
local terms energy: -84.936083
where:
bonds (distance) C4'-P energy: -17.544
bonds (distance) P-C4' energy: -19.217
flat angles C4'-P-C4' energy: -17.316
flat angles P-C4'-P energy: -10.709
tors. eta vs tors. theta energy: -20.150
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -234.692737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.692737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.956183 (E_RNA)
where:
Base-Base interactions energy: -147.850
where: short stacking energy: -59.353
Base-Backbone interact. energy: -0.710
local terms energy: -86.396061
where:
bonds (distance) C4'-P energy: -18.429
bonds (distance) P-C4' energy: -20.827
flat angles C4'-P-C4' energy: -19.631
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -13.898
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: 5
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -204.370236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.370236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.518027 (E_RNA)
where:
Base-Base interactions energy: -133.538
where: short stacking energy: -48.282
Base-Backbone interact. energy: -0.553
local terms energy: -71.426558
where:
bonds (distance) C4'-P energy: -15.797
bonds (distance) P-C4' energy: -17.182
flat angles C4'-P-C4' energy: -15.145
flat angles P-C4'-P energy: -6.470
tors. eta vs tors. theta energy: -16.833
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: 4, replica: 4
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -202.573116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.573116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.719703 (E_RNA)
where:
Base-Base interactions energy: -136.179
where: short stacking energy: -54.310
Base-Backbone interact. energy: -0.142
local terms energy: -67.660553
where:
bonds (distance) C4'-P energy: -8.549
bonds (distance) P-C4' energy: -18.476
flat angles C4'-P-C4' energy: -16.766
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -11.019
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -187.144622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.144622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.838846 (E_RNA)
where:
Base-Base interactions energy: -122.310
where: short stacking energy: -43.033
Base-Backbone interact. energy: -0.681
local terms energy: -65.621000
where:
bonds (distance) C4'-P energy: -14.334
bonds (distance) P-C4' energy: -16.266
flat angles C4'-P-C4' energy: -16.122
flat angles P-C4'-P energy: -8.568
tors. eta vs tors. theta energy: -10.331
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -191.681769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.681769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.657721 (E_RNA)
where:
Base-Base interactions energy: -115.062
where: short stacking energy: -40.058
Base-Backbone interact. energy: -0.961
local terms energy: -76.635202
where:
bonds (distance) C4'-P energy: -14.748
bonds (distance) P-C4' energy: -17.726
flat angles C4'-P-C4' energy: -20.175
flat angles P-C4'-P energy: -12.736
tors. eta vs tors. theta energy: -11.250
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: 7, replica: 7
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -179.866158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.866158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.125058 (E_RNA)
where:
Base-Base interactions energy: -110.287
where: short stacking energy: -33.039
Base-Backbone interact. energy: -1.107
local terms energy: -71.251248
where:
bonds (distance) C4'-P energy: -17.426
bonds (distance) P-C4' energy: -20.811
flat angles C4'-P-C4' energy: -13.941
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -6.527
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.520 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -161.446504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.446504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.887657 (E_RNA)
where:
Base-Base interactions energy: -111.777
where: short stacking energy: -46.953
Base-Backbone interact. energy: -0.515
local terms energy: -50.596471
where:
bonds (distance) C4'-P energy: -12.919
bonds (distance) P-C4' energy: -11.858
flat angles C4'-P-C4' energy: -9.637
flat angles P-C4'-P energy: -8.229
tors. eta vs tors. theta energy: -7.953
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: 1, replica: 1
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -245.179478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.179478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.756630 (E_RNA)
where:
Base-Base interactions energy: -158.499
where: short stacking energy: -68.272
Base-Backbone interact. energy: -0.183
local terms energy: -87.074715
where:
bonds (distance) C4'-P energy: -16.930
bonds (distance) P-C4' energy: -21.067
flat angles C4'-P-C4' energy: -12.461
flat angles P-C4'-P energy: -14.558
tors. eta vs tors. theta energy: -22.059
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -233.228823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.228823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.665538 (E_RNA)
where:
Base-Base interactions energy: -155.701
where: short stacking energy: -68.158
Base-Backbone interact. energy: -0.729
local terms energy: -77.669202
where:
bonds (distance) C4'-P energy: -13.425
bonds (distance) P-C4' energy: -19.996
flat angles C4'-P-C4' energy: -18.385
flat angles P-C4'-P energy: -8.547
tors. eta vs tors. theta energy: -17.317
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -206.933653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.933653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.478052 (E_RNA)
where:
Base-Base interactions energy: -138.890
where: short stacking energy: -55.320
Base-Backbone interact. energy: -0.707
local terms energy: -67.880619
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -16.469
flat angles C4'-P-C4' energy: -14.035
flat angles P-C4'-P energy: -10.211
tors. eta vs tors. theta energy: -11.729
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: 4, replica: 4
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -199.818516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.818516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.057222 (E_RNA)
where:
Base-Base interactions energy: -131.247
where: short stacking energy: -50.402
Base-Backbone interact. energy: -0.330
local terms energy: -69.022372
where:
bonds (distance) C4'-P energy: -14.832
bonds (distance) P-C4' energy: -11.748
flat angles C4'-P-C4' energy: -17.634
flat angles P-C4'-P energy: -10.020
tors. eta vs tors. theta energy: -14.789
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -187.325660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.325660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.783494 (E_RNA)
where:
Base-Base interactions energy: -118.280
where: short stacking energy: -48.872
Base-Backbone interact. energy: -0.904
local terms energy: -70.600152
where:
bonds (distance) C4'-P energy: -12.724
bonds (distance) P-C4' energy: -17.233
flat angles C4'-P-C4' energy: -17.572
flat angles P-C4'-P energy: -9.458
tors. eta vs tors. theta energy: -13.613
Dist. restrs. and SS energy: 2.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -164.422830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.422830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.812408 (E_RNA)
where:
Base-Base interactions energy: -106.118
where: short stacking energy: -40.362
Base-Backbone interact. energy: -0.500
local terms energy: -61.194289
where:
bonds (distance) C4'-P energy: -12.721
bonds (distance) P-C4' energy: -16.883
flat angles C4'-P-C4' energy: -14.755
flat angles P-C4'-P energy: -4.160
tors. eta vs tors. theta energy: -12.675
Dist. restrs. and SS energy: 3.390 (S_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: 448
Temperature: 1.285714
Total energy: -172.946986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.946986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.043243 (E_RNA)
where:
Base-Base interactions energy: -114.804
where: short stacking energy: -42.809
Base-Backbone interact. energy: -1.169
local terms energy: -59.668976
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -12.774
flat angles C4'-P-C4' energy: -12.964
flat angles P-C4'-P energy: -11.551
tors. eta vs tors. theta energy: -8.577
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -134.988130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.988130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.308938 (E_RNA)
where:
Base-Base interactions energy: -83.630
where: short stacking energy: -24.648
Base-Backbone interact. energy: -0.237
local terms energy: -54.441863
where:
bonds (distance) C4'-P energy: -14.596
bonds (distance) P-C4' energy: -17.947
flat angles C4'-P-C4' energy: -11.293
flat angles P-C4'-P energy: -8.561
tors. eta vs tors. theta energy: -2.045
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: 1, replica: 1
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -237.260657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.260657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.793789 (E_RNA)
where:
Base-Base interactions energy: -155.960
where: short stacking energy: -67.295
Base-Backbone interact. energy: -0.462
local terms energy: -81.371212
where:
bonds (distance) C4'-P energy: -14.906
bonds (distance) P-C4' energy: -19.580
flat angles C4'-P-C4' energy: -18.321
flat angles P-C4'-P energy: -8.840
tors. eta vs tors. theta energy: -19.725
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: 2, replica: 2
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -228.919429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.919429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.797650 (E_RNA)
where:
Base-Base interactions energy: -146.465
where: short stacking energy: -58.722
Base-Backbone interact. energy: -0.480
local terms energy: -83.047625
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -15.239
flat angles C4'-P-C4' energy: -19.086
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -17.830
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -209.525583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.525583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.759001 (E_RNA)
where:
Base-Base interactions energy: -131.263
where: short stacking energy: -53.198
Base-Backbone interact. energy: 0.220
local terms energy: -78.716425
where:
bonds (distance) C4'-P energy: -15.303
bonds (distance) P-C4' energy: -18.669
flat angles C4'-P-C4' energy: -18.510
flat angles P-C4'-P energy: -12.131
tors. eta vs tors. theta energy: -14.104
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -209.334919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.334919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.364367 (E_RNA)
where:
Base-Base interactions energy: -137.606
where: short stacking energy: -54.052
Base-Backbone interact. energy: -0.131
local terms energy: -75.617790
where:
bonds (distance) C4'-P energy: -12.639
bonds (distance) P-C4' energy: -16.157
flat angles C4'-P-C4' energy: -18.700
flat angles P-C4'-P energy: -12.394
tors. eta vs tors. theta energy: -15.728
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.990 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -197.210197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.210197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.483863 (E_RNA)
where:
Base-Base interactions energy: -117.400
where: short stacking energy: -51.408
Base-Backbone interact. energy: -1.241
local terms energy: -79.842577
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -15.836
flat angles P-C4'-P energy: -11.531
tors. eta vs tors. theta energy: -15.351
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -161.105702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.105702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.734897 (E_RNA)
where:
Base-Base interactions energy: -112.481
where: short stacking energy: -39.691
Base-Backbone interact. energy: 0.767
local terms energy: -53.020957
where:
bonds (distance) C4'-P energy: -16.219
bonds (distance) P-C4' energy: -16.071
flat angles C4'-P-C4' energy: -6.896
flat angles P-C4'-P energy: -8.971
tors. eta vs tors. theta energy: -4.864
Dist. restrs. and SS energy: 3.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -163.510289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.510289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.962970 (E_RNA)
where:
Base-Base interactions energy: -103.263
where: short stacking energy: -34.162
Base-Backbone interact. energy: -0.746
local terms energy: -62.159153
where:
bonds (distance) C4'-P energy: -18.074
bonds (distance) P-C4' energy: -16.732
flat angles C4'-P-C4' energy: -19.968
flat angles P-C4'-P energy: -0.638
tors. eta vs tors. theta energy: -6.747
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -126.947906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.947906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.084264 (E_RNA)
where:
Base-Base interactions energy: -74.052
where: short stacking energy: -30.936
Base-Backbone interact. energy: -0.169
local terms energy: -56.863467
where:
bonds (distance) C4'-P energy: -13.156
bonds (distance) P-C4' energy: -11.723
flat angles C4'-P-C4' energy: -14.191
flat angles P-C4'-P energy: -12.316
tors. eta vs tors. theta energy: -5.479
Dist. restrs. and SS energy: 4.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -231.819020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.819020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.098100 (E_RNA)
where:
Base-Base interactions energy: -145.131
where: short stacking energy: -59.090
Base-Backbone interact. energy: -0.693
local terms energy: -86.991850
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -19.071
flat angles C4'-P-C4' energy: -16.362
flat angles P-C4'-P energy: -15.407
tors. eta vs tors. theta energy: -19.189
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -230.390081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.390081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.401998 (E_RNA)
where:
Base-Base interactions energy: -154.753
where: short stacking energy: -63.413
Base-Backbone interact. energy: -0.342
local terms energy: -76.306867
where:
bonds (distance) C4'-P energy: -19.237
bonds (distance) P-C4' energy: -12.133
flat angles C4'-P-C4' energy: -16.952
flat angles P-C4'-P energy: -10.160
tors. eta vs tors. theta energy: -17.825
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: 3, replica: 4
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -216.377542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.377542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.731666 (E_RNA)
where:
Base-Base interactions energy: -147.986
where: short stacking energy: -53.353
Base-Backbone interact. energy: -0.359
local terms energy: -68.818351
where:
bonds (distance) C4'-P energy: -12.717
bonds (distance) P-C4' energy: -18.514
flat angles C4'-P-C4' energy: -13.770
flat angles P-C4'-P energy: -10.368
tors. eta vs tors. theta energy: -13.448
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -185.356345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.356345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.309423 (E_RNA)
where:
Base-Base interactions energy: -124.825
where: short stacking energy: -44.230
Base-Backbone interact. energy: -0.099
local terms energy: -61.385715
where:
bonds (distance) C4'-P energy: -12.852
bonds (distance) P-C4' energy: -8.611
flat angles C4'-P-C4' energy: -17.425
flat angles P-C4'-P energy: -9.493
tors. eta vs tors. theta energy: -13.006
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -163.973615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.973615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.898847 (E_RNA)
where:
Base-Base interactions energy: -115.286
where: short stacking energy: -39.146
Base-Backbone interact. energy: -1.034
local terms energy: -50.579154
where:
bonds (distance) C4'-P energy: -8.679
bonds (distance) P-C4' energy: -11.751
flat angles C4'-P-C4' energy: -12.927
flat angles P-C4'-P energy: -11.355
tors. eta vs tors. theta energy: -5.868
Dist. restrs. and SS energy: 2.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -175.414049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.414049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.275696 (E_RNA)
where:
Base-Base interactions energy: -104.263
where: short stacking energy: -44.371
Base-Backbone interact. energy: -0.643
local terms energy: -73.369723
where:
bonds (distance) C4'-P energy: -16.652
bonds (distance) P-C4' energy: -15.007
flat angles C4'-P-C4' energy: -13.574
flat angles P-C4'-P energy: -10.360
tors. eta vs tors. theta energy: -17.776
Dist. restrs. and SS energy: 2.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -153.295091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.295091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.714426 (E_RNA)
where:
Base-Base interactions energy: -96.563
where: short stacking energy: -34.664
Base-Backbone interact. energy: -0.026
local terms energy: -60.125296
where:
bonds (distance) C4'-P energy: -13.996
bonds (distance) P-C4' energy: -17.550
flat angles C4'-P-C4' energy: -14.437
flat angles P-C4'-P energy: -7.561
tors. eta vs tors. theta energy: -6.581
Dist. restrs. and SS energy: 3.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -146.167041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.167041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.530032 (E_RNA)
where:
Base-Base interactions energy: -98.609
where: short stacking energy: -32.592
Base-Backbone interact. energy: -0.479
local terms energy: -51.994200
where:
bonds (distance) C4'-P energy: -13.246
bonds (distance) P-C4' energy: -13.339
flat angles C4'-P-C4' energy: -12.827
flat angles P-C4'-P energy: -6.178
tors. eta vs tors. theta energy: -6.405
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -231.427282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.427282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.241621 (E_RNA)
where:
Base-Base interactions energy: -150.862
where: short stacking energy: -61.741
Base-Backbone interact. energy: -0.753
local terms energy: -82.425676
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -20.526
flat angles C4'-P-C4' energy: -18.779
flat angles P-C4'-P energy: -10.623
tors. eta vs tors. theta energy: -15.783
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -233.886977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.886977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.939738 (E_RNA)
where:
Base-Base interactions energy: -153.697
where: short stacking energy: -66.613
Base-Backbone interact. energy: -0.522
local terms energy: -79.721027
where:
bonds (distance) C4'-P energy: -14.418
bonds (distance) P-C4' energy: -17.625
flat angles C4'-P-C4' energy: -17.000
flat angles P-C4'-P energy: -10.846
tors. eta vs tors. theta energy: -19.831
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: 451
Temperature: 1.028571
Total energy: -226.968938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.968938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.027339 (E_RNA)
where:
Base-Base interactions energy: -148.522
where: short stacking energy: -63.658
Base-Backbone interact. energy: -0.338
local terms energy: -78.537104
where:
bonds (distance) C4'-P energy: -17.273
bonds (distance) P-C4' energy: -14.980
flat angles C4'-P-C4' energy: -18.270
flat angles P-C4'-P energy: -11.150
tors. eta vs tors. theta energy: -16.863
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -182.933976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.933976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.871408 (E_RNA)
where:
Base-Base interactions energy: -125.987
where: short stacking energy: -48.182
Base-Backbone interact. energy: -1.041
local terms energy: -57.843139
where:
bonds (distance) C4'-P energy: -12.581
bonds (distance) P-C4' energy: -13.968
flat angles C4'-P-C4' energy: -12.859
flat angles P-C4'-P energy: -8.938
tors. eta vs tors. theta energy: -9.497
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -188.282690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.282690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.835073 (E_RNA)
where:
Base-Base interactions energy: -133.087
where: short stacking energy: -52.169
Base-Backbone interact. energy: -0.260
local terms energy: -58.099323
where:
bonds (distance) C4'-P energy: -14.795
bonds (distance) P-C4' energy: -11.691
flat angles C4'-P-C4' energy: -10.092
flat angles P-C4'-P energy: -10.383
tors. eta vs tors. theta energy: -11.139
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.611 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -140.213414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.213414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.171651 (E_RNA)
where:
Base-Base interactions energy: -93.956
where: short stacking energy: -37.688
Base-Backbone interact. energy: -0.365
local terms energy: -52.850586
where:
bonds (distance) C4'-P energy: -17.954
bonds (distance) P-C4' energy: -13.895
flat angles C4'-P-C4' energy: -14.888
flat angles P-C4'-P energy: -2.590
tors. eta vs tors. theta energy: -3.524
Dist. restrs. and SS energy: 6.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -175.599763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.599763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.278904 (E_RNA)
where:
Base-Base interactions energy: -112.198
where: short stacking energy: -39.137
Base-Backbone interact. energy: -0.663
local terms energy: -64.417813
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -16.093
flat angles C4'-P-C4' energy: -11.702
flat angles P-C4'-P energy: -10.192
tors. eta vs tors. theta energy: -10.205
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -165.160944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.160944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.028424 (E_RNA)
where:
Base-Base interactions energy: -112.983
where: short stacking energy: -43.038
Base-Backbone interact. energy: 0.435
local terms energy: -55.729204
where:
bonds (distance) C4'-P energy: -14.889
bonds (distance) P-C4' energy: -11.958
flat angles C4'-P-C4' energy: -12.628
flat angles P-C4'-P energy: -7.911
tors. eta vs tors. theta energy: -8.344
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -233.301194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.301194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.637008 (E_RNA)
where:
Base-Base interactions energy: -151.166
where: short stacking energy: -68.832
Base-Backbone interact. energy: -0.642
local terms energy: -84.945457
where:
bonds (distance) C4'-P energy: -19.333
bonds (distance) P-C4' energy: -19.612
flat angles C4'-P-C4' energy: -15.960
flat angles P-C4'-P energy: -11.646
tors. eta vs tors. theta energy: -18.395
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.116 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -229.040005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.040005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.370778 (E_RNA)
where:
Base-Base interactions energy: -150.741
where: short stacking energy: -62.913
Base-Backbone interact. energy: -0.411
local terms energy: -78.219399
where:
bonds (distance) C4'-P energy: -15.918
bonds (distance) P-C4' energy: -18.076
flat angles C4'-P-C4' energy: -12.512
flat angles P-C4'-P energy: -14.736
tors. eta vs tors. theta energy: -16.978
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: 4
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -230.764455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.764455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.904828 (E_RNA)
where:
Base-Base interactions energy: -153.786
where: short stacking energy: -69.961
Base-Backbone interact. energy: 1.118
local terms energy: -78.236637
where:
bonds (distance) C4'-P energy: -12.120
bonds (distance) P-C4' energy: -16.469
flat angles C4'-P-C4' energy: -18.142
flat angles P-C4'-P energy: -13.573
tors. eta vs tors. theta energy: -17.932
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -181.552938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.552938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.810228 (E_RNA)
where:
Base-Base interactions energy: -115.233
where: short stacking energy: -47.718
Base-Backbone interact. energy: -0.861
local terms energy: -66.716855
where:
bonds (distance) C4'-P energy: -16.958
bonds (distance) P-C4' energy: -16.345
flat angles C4'-P-C4' energy: -12.586
flat angles P-C4'-P energy: -11.233
tors. eta vs tors. theta energy: -9.595
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -190.339488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.339488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.525697 (E_RNA)
where:
Base-Base interactions energy: -127.088
where: short stacking energy: -45.135
Base-Backbone interact. energy: -0.547
local terms energy: -64.701235
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -9.632
flat angles P-C4'-P energy: -7.876
tors. eta vs tors. theta energy: -13.090
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -156.427104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.427104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.184308 (E_RNA)
where:
Base-Base interactions energy: -101.758
where: short stacking energy: -33.879
Base-Backbone interact. energy: 0.272
local terms energy: -60.721231
where:
bonds (distance) C4'-P energy: -11.470
bonds (distance) P-C4' energy: -15.881
flat angles C4'-P-C4' energy: -19.589
flat angles P-C4'-P energy: -6.915
tors. eta vs tors. theta energy: -6.865
Dist. restrs. and SS energy: 5.757 (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: 7
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -168.409371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.409371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.885839 (E_RNA)
where:
Base-Base interactions energy: -107.330
where: short stacking energy: -37.742
Base-Backbone interact. energy: -0.543
local terms energy: -63.477960
where:
bonds (distance) C4'-P energy: -16.190
bonds (distance) P-C4' energy: -16.459
flat angles C4'-P-C4' energy: -11.678
flat angles P-C4'-P energy: -6.198
tors. eta vs tors. theta energy: -12.953
Dist. restrs. and SS energy: 1.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -162.606487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.606487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.767626 (E_RNA)
where:
Base-Base interactions energy: -111.996
where: short stacking energy: -36.841
Base-Backbone interact. energy: -1.298
local terms energy: -51.472842
where:
bonds (distance) C4'-P energy: -8.836
bonds (distance) P-C4' energy: -14.994
flat angles C4'-P-C4' energy: -12.539
flat angles P-C4'-P energy: -4.189
tors. eta vs tors. theta energy: -10.914
Dist. restrs. and SS energy: 2.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -242.585136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.585136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.696925 (E_RNA)
where:
Base-Base interactions energy: -153.692
where: short stacking energy: -66.939
Base-Backbone interact. energy: -0.410
local terms energy: -89.481100
where:
bonds (distance) C4'-P energy: -16.844
bonds (distance) P-C4' energy: -17.036
flat angles C4'-P-C4' energy: -20.266
flat angles P-C4'-P energy: -15.084
tors. eta vs tors. theta energy: -20.251
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -225.054292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.054292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.508315 (E_RNA)
where:
Base-Base interactions energy: -148.025
where: short stacking energy: -68.572
Base-Backbone interact. energy: -0.152
local terms energy: -78.010818
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -16.280
flat angles C4'-P-C4' energy: -14.404
flat angles P-C4'-P energy: -13.404
tors. eta vs tors. theta energy: -17.207
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -223.092590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.092590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.202145 (E_RNA)
where:
Base-Base interactions energy: -146.486
where: short stacking energy: -57.168
Base-Backbone interact. energy: -0.621
local terms energy: -76.095359
where:
bonds (distance) C4'-P energy: -15.288
bonds (distance) P-C4' energy: -16.565
flat angles C4'-P-C4' energy: -18.788
flat angles P-C4'-P energy: -10.046
tors. eta vs tors. theta energy: -15.408
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: 4, replica: 6
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -192.808388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.808388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.591669 (E_RNA)
where:
Base-Base interactions energy: -130.961
where: short stacking energy: -54.781
Base-Backbone interact. energy: 0.586
local terms energy: -63.217398
where:
bonds (distance) C4'-P energy: -13.341
bonds (distance) P-C4' energy: -13.574
flat angles C4'-P-C4' energy: -14.210
flat angles P-C4'-P energy: -11.919
tors. eta vs tors. theta energy: -10.174
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -169.674166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.674166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.996362 (E_RNA)
where:
Base-Base interactions energy: -112.207
where: short stacking energy: -41.249
Base-Backbone interact. energy: -0.057
local terms energy: -63.732365
where:
bonds (distance) C4'-P energy: -8.103
bonds (distance) P-C4' energy: -15.126
flat angles C4'-P-C4' energy: -20.831
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: -9.432
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -155.747784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.747784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.092556 (E_RNA)
where:
Base-Base interactions energy: -109.354
where: short stacking energy: -38.214
Base-Backbone interact. energy: -0.562
local terms energy: -52.676684
where:
bonds (distance) C4'-P energy: -11.833
bonds (distance) P-C4' energy: -11.167
flat angles C4'-P-C4' energy: -10.942
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -4.838
Dist. restrs. and SS energy: 5.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -173.554231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.554231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.694239 (E_RNA)
where:
Base-Base interactions energy: -124.283
where: short stacking energy: -43.851
Base-Backbone interact. energy: -0.698
local terms energy: -50.529033
where:
bonds (distance) C4'-P energy: -11.433
bonds (distance) P-C4' energy: -6.591
flat angles C4'-P-C4' energy: -14.382
flat angles P-C4'-P energy: -5.582
tors. eta vs tors. theta energy: -12.541
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -191.080084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.080084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.367869 (E_RNA)
where:
Base-Base interactions energy: -121.644
where: short stacking energy: -44.079
Base-Backbone interact. energy: -2.052
local terms energy: -68.672159
where:
bonds (distance) C4'-P energy: -8.000
bonds (distance) P-C4' energy: -14.671
flat angles C4'-P-C4' energy: -17.120
flat angles P-C4'-P energy: -12.638
tors. eta vs tors. theta energy: -16.243
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -247.234135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.234135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.462982 (E_RNA)
where:
Base-Base interactions energy: -163.733
where: short stacking energy: -72.374
Base-Backbone interact. energy: -0.529
local terms energy: -83.201048
where:
bonds (distance) C4'-P energy: -18.781
bonds (distance) P-C4' energy: -12.769
flat angles C4'-P-C4' energy: -18.161
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -19.592
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: 2, replica: 4
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -236.790473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.790473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.823712 (E_RNA)
where:
Base-Base interactions energy: -159.909
where: short stacking energy: -71.701
Base-Backbone interact. energy: -0.379
local terms energy: -77.421545
where:
bonds (distance) C4'-P energy: -10.855
bonds (distance) P-C4' energy: -17.395
flat angles C4'-P-C4' energy: -16.557
flat angles P-C4'-P energy: -13.425
tors. eta vs tors. theta energy: -19.190
Dist. restrs. and SS energy: 0.033 (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: 6
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -210.089201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.089201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.527913 (E_RNA)
where:
Base-Base interactions energy: -139.399
where: short stacking energy: -52.089
Base-Backbone interact. energy: -1.045
local terms energy: -70.084032
where:
bonds (distance) C4'-P energy: -12.447
bonds (distance) P-C4' energy: -17.198
flat angles C4'-P-C4' energy: -14.366
flat angles P-C4'-P energy: -13.495
tors. eta vs tors. theta energy: -12.578
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -211.417981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.417981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.693583 (E_RNA)
where:
Base-Base interactions energy: -145.456
where: short stacking energy: -61.900
Base-Backbone interact. energy: -0.248
local terms energy: -65.989209
where:
bonds (distance) C4'-P energy: -9.916
bonds (distance) P-C4' energy: -15.623
flat angles C4'-P-C4' energy: -18.773
flat angles P-C4'-P energy: -6.730
tors. eta vs tors. theta energy: -14.947
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: 5
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -172.385516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.385516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.811252 (E_RNA)
where:
Base-Base interactions energy: -117.244
where: short stacking energy: -35.852
Base-Backbone interact. energy: 0.649
local terms energy: -56.216378
where:
bonds (distance) C4'-P energy: -12.393
bonds (distance) P-C4' energy: -16.064
flat angles C4'-P-C4' energy: -12.388
flat angles P-C4'-P energy: -9.337
tors. eta vs tors. theta energy: -6.034
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: 6, replica: 3
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -173.451833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.451833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.787625 (E_RNA)
where:
Base-Base interactions energy: -111.120
where: short stacking energy: -37.750
Base-Backbone interact. energy: -0.206
local terms energy: -62.461826
where:
bonds (distance) C4'-P energy: -13.660
bonds (distance) P-C4' energy: -17.549
flat angles C4'-P-C4' energy: -17.756
flat angles P-C4'-P energy: -10.625
tors. eta vs tors. theta energy: -2.872
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: 7, replica: 7
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -175.854066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.854066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.779007 (E_RNA)
where:
Base-Base interactions energy: -121.434
where: short stacking energy: -38.074
Base-Backbone interact. energy: 1.038
local terms energy: -59.818858
where:
bonds (distance) C4'-P energy: -11.532
bonds (distance) P-C4' energy: -15.958
flat angles C4'-P-C4' energy: -13.422
flat angles P-C4'-P energy: -9.735
tors. eta vs tors. theta energy: -9.172
Dist. restrs. and SS energy: 2.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -166.237284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.237284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.567555 (E_RNA)
where:
Base-Base interactions energy: -111.159
where: short stacking energy: -39.682
Base-Backbone interact. energy: -0.718
local terms energy: -54.690275
where:
bonds (distance) C4'-P energy: -13.659
bonds (distance) P-C4' energy: -13.198
flat angles C4'-P-C4' energy: -11.383
flat angles P-C4'-P energy: -5.904
tors. eta vs tors. theta energy: -10.546
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: 1, replica: 2
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -236.992399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.992399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.038454 (E_RNA)
where:
Base-Base interactions energy: -153.876
where: short stacking energy: -64.714
Base-Backbone interact. energy: -0.677
local terms energy: -82.557988
where:
bonds (distance) C4'-P energy: -14.939
bonds (distance) P-C4' energy: -18.231
flat angles C4'-P-C4' energy: -19.948
flat angles P-C4'-P energy: -7.479
tors. eta vs tors. theta energy: -21.961
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -236.357451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.357451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.537678 (E_RNA)
where:
Base-Base interactions energy: -158.692
where: short stacking energy: -67.854
Base-Backbone interact. energy: -0.402
local terms energy: -78.257331
where:
bonds (distance) C4'-P energy: -17.290
bonds (distance) P-C4' energy: -11.787
flat angles C4'-P-C4' energy: -18.871
flat angles P-C4'-P energy: -11.982
tors. eta vs tors. theta energy: -18.327
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -211.225116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.225116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.546238 (E_RNA)
where:
Base-Base interactions energy: -143.123
where: short stacking energy: -56.241
Base-Backbone interact. energy: 1.518
local terms energy: -69.974289
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -14.841
flat angles C4'-P-C4' energy: -16.482
flat angles P-C4'-P energy: -10.668
tors. eta vs tors. theta energy: -13.835
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -194.919651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.919651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.715480 (E_RNA)
where:
Base-Base interactions energy: -129.426
where: short stacking energy: -49.206
Base-Backbone interact. energy: -0.435
local terms energy: -65.955553
where:
bonds (distance) C4'-P energy: -12.186
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -8.131
flat angles P-C4'-P energy: -15.108
tors. eta vs tors. theta energy: -11.884
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -212.915952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.915952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.238216 (E_RNA)
where:
Base-Base interactions energy: -142.059
where: short stacking energy: -55.376
Base-Backbone interact. energy: -0.499
local terms energy: -70.679609
where:
bonds (distance) C4'-P energy: -13.548
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -17.911
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -17.371
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -201.820236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.820236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.355883 (E_RNA)
where:
Base-Base interactions energy: -135.373
where: short stacking energy: -56.019
Base-Backbone interact. energy: -0.702
local terms energy: -67.974088
where:
bonds (distance) C4'-P energy: -14.579
bonds (distance) P-C4' energy: -19.552
flat angles C4'-P-C4' energy: -9.184
flat angles P-C4'-P energy: -10.488
tors. eta vs tors. theta energy: -14.172
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -145.981213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.981213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.890844 (E_RNA)
where:
Base-Base interactions energy: -97.583
where: short stacking energy: -31.815
Base-Backbone interact. energy: -0.174
local terms energy: -50.133632
where:
bonds (distance) C4'-P energy: -13.610
bonds (distance) P-C4' energy: -14.421
flat angles C4'-P-C4' energy: -11.711
flat angles P-C4'-P energy: -8.167
tors. eta vs tors. theta energy: -2.223
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: 8, replica: 8
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -190.115603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.115603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.395966 (E_RNA)
where:
Base-Base interactions energy: -123.194
where: short stacking energy: -42.785
Base-Backbone interact. energy: -0.790
local terms energy: -66.412026
where:
bonds (distance) C4'-P energy: -11.872
bonds (distance) P-C4' energy: -14.223
flat angles C4'-P-C4' energy: -16.150
flat angles P-C4'-P energy: -11.682
tors. eta vs tors. theta energy: -12.485
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: 1, replica: 2
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -239.484747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.484747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.485741 (E_RNA)
where:
Base-Base interactions energy: -159.086
where: short stacking energy: -68.093
Base-Backbone interact. energy: -0.850
local terms energy: -79.549396
where:
bonds (distance) C4'-P energy: -15.548
bonds (distance) P-C4' energy: -19.640
flat angles C4'-P-C4' energy: -14.544
flat angles P-C4'-P energy: -13.622
tors. eta vs tors. theta energy: -16.197
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: 2, replica: 4
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -232.490880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.490880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.958885 (E_RNA)
where:
Base-Base interactions energy: -155.543
where: short stacking energy: -65.709
Base-Backbone interact. energy: -0.090
local terms energy: -77.325582
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -16.720
flat angles C4'-P-C4' energy: -17.930
flat angles P-C4'-P energy: -10.917
tors. eta vs tors. theta energy: -17.735
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: 6
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -214.716245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.716245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.936532 (E_RNA)
where:
Base-Base interactions energy: -145.811
where: short stacking energy: -59.892
Base-Backbone interact. energy: 1.143
local terms energy: -71.253148
where:
bonds (distance) C4'-P energy: -15.474
bonds (distance) P-C4' energy: -16.134
flat angles C4'-P-C4' energy: -16.764
flat angles P-C4'-P energy: -10.784
tors. eta vs tors. theta energy: -12.098
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -192.774284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.774284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.151139 (E_RNA)
where:
Base-Base interactions energy: -137.812
where: short stacking energy: -55.598
Base-Backbone interact. energy: -0.172
local terms energy: -58.062234
where:
bonds (distance) C4'-P energy: -13.234
bonds (distance) P-C4' energy: -15.775
flat angles C4'-P-C4' energy: -10.303
flat angles P-C4'-P energy: -7.217
tors. eta vs tors. theta energy: -11.533
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -199.694703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.694703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.988344 (E_RNA)
where:
Base-Base interactions energy: -124.809
where: short stacking energy: -45.727
Base-Backbone interact. energy: -0.456
local terms energy: -74.723045
where:
bonds (distance) C4'-P energy: -13.893
bonds (distance) P-C4' energy: -19.132
flat angles C4'-P-C4' energy: -13.659
flat angles P-C4'-P energy: -14.145
tors. eta vs tors. theta energy: -13.894
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -184.441420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.441420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.468674 (E_RNA)
where:
Base-Base interactions energy: -118.803
where: short stacking energy: -43.835
Base-Backbone interact. energy: -1.359
local terms energy: -64.306639
where:
bonds (distance) C4'-P energy: -18.321
bonds (distance) P-C4' energy: -11.296
flat angles C4'-P-C4' energy: -14.410
flat angles P-C4'-P energy: -8.942
tors. eta vs tors. theta energy: -11.337
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: 7, replica: 8
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -175.620221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.620221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.682620 (E_RNA)
where:
Base-Base interactions energy: -119.487
where: short stacking energy: -37.769
Base-Backbone interact. energy: -0.519
local terms energy: -55.676373
where:
bonds (distance) C4'-P energy: -13.172
bonds (distance) P-C4' energy: -13.780
flat angles C4'-P-C4' energy: -14.640
flat angles P-C4'-P energy: -6.318
tors. eta vs tors. theta energy: -7.766
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: 8, replica: 3
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -163.623125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.623125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.920405 (E_RNA)
where:
Base-Base interactions energy: -116.518
where: short stacking energy: -36.465
Base-Backbone interact. energy: -0.614
local terms energy: -46.788871
where:
bonds (distance) C4'-P energy: -12.306
bonds (distance) P-C4' energy: -2.807
flat angles C4'-P-C4' energy: -9.992
flat angles P-C4'-P energy: -12.673
tors. eta vs tors. theta energy: -9.011
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: 1, replica: 2
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -229.634817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.634817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.765098 (E_RNA)
where:
Base-Base interactions energy: -149.590
where: short stacking energy: -63.801
Base-Backbone interact. energy: -1.000
local terms energy: -79.174758
where:
bonds (distance) C4'-P energy: -19.592
bonds (distance) P-C4' energy: -17.677
flat angles C4'-P-C4' energy: -12.899
flat angles P-C4'-P energy: -9.949
tors. eta vs tors. theta energy: -19.058
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -207.575269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.575269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.066182 (E_RNA)
where:
Base-Base interactions energy: -136.481
where: short stacking energy: -51.383
Base-Backbone interact. energy: -0.864
local terms energy: -70.721082
where:
bonds (distance) C4'-P energy: -14.848
bonds (distance) P-C4' energy: -18.499
flat angles C4'-P-C4' energy: -12.330
flat angles P-C4'-P energy: -11.623
tors. eta vs tors. theta energy: -13.421
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: 4
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -225.281062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.281062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.314858 (E_RNA)
where:
Base-Base interactions energy: -144.394
where: short stacking energy: -59.951
Base-Backbone interact. energy: -0.342
local terms energy: -81.296501
where:
bonds (distance) C4'-P energy: -15.085
bonds (distance) P-C4' energy: -16.939
flat angles C4'-P-C4' energy: -19.552
flat angles P-C4'-P energy: -9.675
tors. eta vs tors. theta energy: -20.047
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -203.840284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.840284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.197618 (E_RNA)
where:
Base-Base interactions energy: -135.255
where: short stacking energy: -50.143
Base-Backbone interact. energy: -0.673
local terms energy: -68.269053
where:
bonds (distance) C4'-P energy: -12.931
bonds (distance) P-C4' energy: -11.008
flat angles C4'-P-C4' energy: -18.077
flat angles P-C4'-P energy: -13.341
tors. eta vs tors. theta energy: -12.912
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -171.499226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.499226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.280630 (E_RNA)
where:
Base-Base interactions energy: -108.020
where: short stacking energy: -38.465
Base-Backbone interact. energy: -0.620
local terms energy: -65.413150
where:
bonds (distance) C4'-P energy: -16.666
bonds (distance) P-C4' energy: -14.024
flat angles C4'-P-C4' energy: -14.731
flat angles P-C4'-P energy: -12.306
tors. eta vs tors. theta energy: -7.686
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -147.637009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.637009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.804828 (E_RNA)
where:
Base-Base interactions energy: -99.290
where: short stacking energy: -46.778
Base-Backbone interact. energy: -0.685
local terms energy: -53.088140
where:
bonds (distance) C4'-P energy: -15.105
bonds (distance) P-C4' energy: -13.848
flat angles C4'-P-C4' energy: -10.263
flat angles P-C4'-P energy: -7.626
tors. eta vs tors. theta energy: -6.246
Dist. restrs. and SS energy: 4.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -174.874879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.874879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.759716 (E_RNA)
where:
Base-Base interactions energy: -113.002
where: short stacking energy: -43.887
Base-Backbone interact. energy: -0.957
local terms energy: -61.800985
where:
bonds (distance) C4'-P energy: -9.494
bonds (distance) P-C4' energy: -17.481
flat angles C4'-P-C4' energy: -11.151
flat angles P-C4'-P energy: -11.169
tors. eta vs tors. theta energy: -12.505
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -148.192852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.192852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.924873 (E_RNA)
where:
Base-Base interactions energy: -104.036
where: short stacking energy: -33.852
Base-Backbone interact. energy: -0.593
local terms energy: -45.295603
where:
bonds (distance) C4'-P energy: -6.197
bonds (distance) P-C4' energy: -14.350
flat angles C4'-P-C4' energy: -14.163
flat angles P-C4'-P energy: 1.478
tors. eta vs tors. theta energy: -12.064
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -235.952682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.952682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.115503 (E_RNA)
where:
Base-Base interactions energy: -156.824
where: short stacking energy: -71.875
Base-Backbone interact. energy: -0.134
local terms energy: -79.157361
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -17.386
flat angles P-C4'-P energy: -9.946
tors. eta vs tors. theta energy: -20.111
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -206.818468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.818468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.252718 (E_RNA)
where:
Base-Base interactions energy: -137.929
where: short stacking energy: -56.683
Base-Backbone interact. energy: -1.257
local terms energy: -68.066981
where:
bonds (distance) C4'-P energy: -14.779
bonds (distance) P-C4' energy: -18.053
flat angles C4'-P-C4' energy: -12.428
flat angles P-C4'-P energy: -11.399
tors. eta vs tors. theta energy: -11.408
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: 3, replica: 1
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -216.280046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.280046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.318085 (E_RNA)
where:
Base-Base interactions energy: -147.050
where: short stacking energy: -54.529
Base-Backbone interact. energy: -0.341
local terms energy: -68.927605
where:
bonds (distance) C4'-P energy: -16.202
bonds (distance) P-C4' energy: -17.737
flat angles C4'-P-C4' energy: -13.785
flat angles P-C4'-P energy: -8.454
tors. eta vs tors. theta energy: -12.750
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -216.953306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.953306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.199783 (E_RNA)
where:
Base-Base interactions energy: -137.907
where: short stacking energy: -55.442
Base-Backbone interact. energy: -0.219
local terms energy: -79.424272
where:
bonds (distance) C4'-P energy: -13.122
bonds (distance) P-C4' energy: -17.978
flat angles C4'-P-C4' energy: -17.545
flat angles P-C4'-P energy: -13.479
tors. eta vs tors. theta energy: -17.301
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -172.655323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.655323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.705779 (E_RNA)
where:
Base-Base interactions energy: -113.430
where: short stacking energy: -42.252
Base-Backbone interact. energy: -0.715
local terms energy: -61.560460
where:
bonds (distance) C4'-P energy: -13.135
bonds (distance) P-C4' energy: -14.549
flat angles C4'-P-C4' energy: -16.988
flat angles P-C4'-P energy: -9.238
tors. eta vs tors. theta energy: -7.649
Dist. restrs. and SS energy: 3.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -175.138693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.138693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.514509 (E_RNA)
where:
Base-Base interactions energy: -120.852
where: short stacking energy: -37.677
Base-Backbone interact. energy: -0.615
local terms energy: -55.208753
where:
bonds (distance) C4'-P energy: -14.108
bonds (distance) P-C4' energy: -16.618
flat angles C4'-P-C4' energy: -10.838
flat angles P-C4'-P energy: -7.130
tors. eta vs tors. theta energy: -6.515
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -183.122617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.122617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.248733 (E_RNA)
where:
Base-Base interactions energy: -123.157
where: short stacking energy: -45.758
Base-Backbone interact. energy: -1.870
local terms energy: -60.221483
where:
bonds (distance) C4'-P energy: -12.944
bonds (distance) P-C4' energy: -12.241
flat angles C4'-P-C4' energy: -14.465
flat angles P-C4'-P energy: -11.275
tors. eta vs tors. theta energy: -9.297
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -121.878855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.878855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.306346 (E_RNA)
where:
Base-Base interactions energy: -84.950
where: short stacking energy: -25.630
Base-Backbone interact. energy: -0.549
local terms energy: -45.807995
where:
bonds (distance) C4'-P energy: -16.454
bonds (distance) P-C4' energy: -12.954
flat angles C4'-P-C4' energy: -7.360
flat angles P-C4'-P energy: -7.747
tors. eta vs tors. theta energy: -1.293
Dist. restrs. and SS energy: 9.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -230.696782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.696782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.495625 (E_RNA)
where:
Base-Base interactions energy: -145.337
where: short stacking energy: -61.845
Base-Backbone interact. energy: -0.629
local terms energy: -85.529334
where:
bonds (distance) C4'-P energy: -17.432
bonds (distance) P-C4' energy: -17.997
flat angles C4'-P-C4' energy: -18.685
flat angles P-C4'-P energy: -12.992
tors. eta vs tors. theta energy: -18.423
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -211.730892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.730892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.986505 (E_RNA)
where:
Base-Base interactions energy: -140.071
where: short stacking energy: -55.606
Base-Backbone interact. energy: 0.478
local terms energy: -72.392948
where:
bonds (distance) C4'-P energy: -14.480
bonds (distance) P-C4' energy: -18.750
flat angles C4'-P-C4' energy: -16.549
flat angles P-C4'-P energy: -10.834
tors. eta vs tors. theta energy: -11.779
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -205.405882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.405882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.698465 (E_RNA)
where:
Base-Base interactions energy: -139.202
where: short stacking energy: -53.157
Base-Backbone interact. energy: -0.948
local terms energy: -65.572612
where:
bonds (distance) C4'-P energy: -13.854
bonds (distance) P-C4' energy: -15.597
flat angles C4'-P-C4' energy: -12.223
flat angles P-C4'-P energy: -12.032
tors. eta vs tors. theta energy: -11.866
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -218.967275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.967275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.551297 (E_RNA)
where:
Base-Base interactions energy: -146.592
where: short stacking energy: -58.361
Base-Backbone interact. energy: -0.143
local terms energy: -75.158325
where:
bonds (distance) C4'-P energy: -18.815
bonds (distance) P-C4' energy: -20.867
flat angles C4'-P-C4' energy: -14.198
flat angles P-C4'-P energy: -7.420
tors. eta vs tors. theta energy: -13.858
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -174.814981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.814981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.204317 (E_RNA)
where:
Base-Base interactions energy: -114.624
where: short stacking energy: -42.546
Base-Backbone interact. energy: 0.475
local terms energy: -62.990631
where:
bonds (distance) C4'-P energy: -11.413
bonds (distance) P-C4' energy: -18.872
flat angles C4'-P-C4' energy: -17.525
flat angles P-C4'-P energy: -8.359
tors. eta vs tors. theta energy: -6.821
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -175.205075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.205075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.096019 (E_RNA)
where:
Base-Base interactions energy: -127.513
where: short stacking energy: -51.495
Base-Backbone interact. energy: -1.285
local terms energy: -48.297930
where:
bonds (distance) C4'-P energy: -13.345
bonds (distance) P-C4' energy: -13.827
flat angles C4'-P-C4' energy: -11.766
flat angles P-C4'-P energy: -0.273
tors. eta vs tors. theta energy: -9.087
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -180.417468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.417468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.757276 (E_RNA)
where:
Base-Base interactions energy: -121.604
where: short stacking energy: -41.339
Base-Backbone interact. energy: -0.522
local terms energy: -58.631483
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -10.798
flat angles C4'-P-C4' energy: -15.683
flat angles P-C4'-P energy: -5.083
tors. eta vs tors. theta energy: -10.183
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: 3
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -119.414577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.414577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.348521 (E_RNA)
where:
Base-Base interactions energy: -74.989
where: short stacking energy: -26.252
Base-Backbone interact. energy: -0.310
local terms energy: -49.049434
where:
bonds (distance) C4'-P energy: -12.256
bonds (distance) P-C4' energy: -14.155
flat angles C4'-P-C4' energy: -11.055
flat angles P-C4'-P energy: -9.087
tors. eta vs tors. theta energy: -2.496
Dist. restrs. and SS energy: 4.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -231.891045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.891045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.200598 (E_RNA)
where:
Base-Base interactions energy: -152.855
where: short stacking energy: -65.018
Base-Backbone interact. energy: -0.455
local terms energy: -78.890537
where:
bonds (distance) C4'-P energy: -18.411
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -14.497
flat angles P-C4'-P energy: -11.985
tors. eta vs tors. theta energy: -17.486
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -199.043555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.043555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.462630 (E_RNA)
where:
Base-Base interactions energy: -129.101
where: short stacking energy: -52.633
Base-Backbone interact. energy: -0.244
local terms energy: -71.512422
where:
bonds (distance) C4'-P energy: -16.031
bonds (distance) P-C4' energy: -17.531
flat angles C4'-P-C4' energy: -16.134
flat angles P-C4'-P energy: -6.855
tors. eta vs tors. theta energy: -14.961
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -207.020160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.020160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.356520 (E_RNA)
where:
Base-Base interactions energy: -136.553
where: short stacking energy: -56.989
Base-Backbone interact. energy: -0.788
local terms energy: -71.208735
where:
bonds (distance) C4'-P energy: -13.427
bonds (distance) P-C4' energy: -18.019
flat angles C4'-P-C4' energy: -17.041
flat angles P-C4'-P energy: -9.602
tors. eta vs tors. theta energy: -13.120
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -213.581799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.581799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.706644 (E_RNA)
where:
Base-Base interactions energy: -138.267
where: short stacking energy: -57.368
Base-Backbone interact. energy: -0.336
local terms energy: -78.216828
where:
bonds (distance) C4'-P energy: -15.939
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -19.348
flat angles P-C4'-P energy: -8.895
tors. eta vs tors. theta energy: -15.303
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.114 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -179.740829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.740829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.685353 (E_RNA)
where:
Base-Base interactions energy: -111.552
where: short stacking energy: -37.767
Base-Backbone interact. energy: -0.907
local terms energy: -68.225463
where:
bonds (distance) C4'-P energy: -17.083
bonds (distance) P-C4' energy: -15.855
flat angles C4'-P-C4' energy: -20.656
flat angles P-C4'-P energy: -6.362
tors. eta vs tors. theta energy: -8.270
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -169.679943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.679943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.121832 (E_RNA)
where:
Base-Base interactions energy: -119.779
where: short stacking energy: -41.248
Base-Backbone interact. energy: -0.885
local terms energy: -51.953982
where:
bonds (distance) C4'-P energy: -6.650
bonds (distance) P-C4' energy: -17.433
flat angles C4'-P-C4' energy: -11.049
flat angles P-C4'-P energy: -8.950
tors. eta vs tors. theta energy: -7.871
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.496 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -173.618158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.618158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.345957 (E_RNA)
where:
Base-Base interactions energy: -125.632
where: short stacking energy: -49.785
Base-Backbone interact. energy: -1.111
local terms energy: -47.603016
where:
bonds (distance) C4'-P energy: -13.950
bonds (distance) P-C4' energy: -15.683
flat angles C4'-P-C4' energy: -6.533
flat angles P-C4'-P energy: -3.272
tors. eta vs tors. theta energy: -8.165
Dist. restrs. and SS energy: 0.728 (S_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: 460
Temperature: 1.350000
Total energy: -106.199267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.199267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.842697 (E_RNA)
where:
Base-Base interactions energy: -76.374
where: short stacking energy: -31.870
Base-Backbone interact. energy: -0.344
local terms energy: -34.183653
where:
bonds (distance) C4'-P energy: -15.067
bonds (distance) P-C4' energy: -10.379
flat angles C4'-P-C4' energy: -7.264
flat angles P-C4'-P energy: 0.378
tors. eta vs tors. theta energy: -1.851
Dist. restrs. and SS energy: 4.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -220.323588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.323588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.713378 (E_RNA)
where:
Base-Base interactions energy: -142.301
where: short stacking energy: -63.516
Base-Backbone interact. energy: -0.030
local terms energy: -78.383284
where:
bonds (distance) C4'-P energy: -15.185
bonds (distance) P-C4' energy: -13.663
flat angles C4'-P-C4' energy: -17.959
flat angles P-C4'-P energy: -12.561
tors. eta vs tors. theta energy: -19.015
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: 461
Temperature: 0.964286
Total energy: -216.321644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.321644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.025357 (E_RNA)
where:
Base-Base interactions energy: -150.007
where: short stacking energy: -60.031
Base-Backbone interact. energy: -0.983
local terms energy: -66.035505
where:
bonds (distance) C4'-P energy: -16.457
bonds (distance) P-C4' energy: -12.814
flat angles C4'-P-C4' energy: -14.637
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -10.844
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -205.118145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.118145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.143541 (E_RNA)
where:
Base-Base interactions energy: -139.701
where: short stacking energy: -61.260
Base-Backbone interact. energy: 0.749
local terms energy: -68.306530
where:
bonds (distance) C4'-P energy: -12.021
bonds (distance) P-C4' energy: -17.145
flat angles C4'-P-C4' energy: -15.094
flat angles P-C4'-P energy: -10.334
tors. eta vs tors. theta energy: -13.714
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -207.069039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.069039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.759472 (E_RNA)
where:
Base-Base interactions energy: -138.487
where: short stacking energy: -54.121
Base-Backbone interact. energy: -0.212
local terms energy: -72.645130
where:
bonds (distance) C4'-P energy: -13.858
bonds (distance) P-C4' energy: -17.265
flat angles C4'-P-C4' energy: -14.129
flat angles P-C4'-P energy: -12.040
tors. eta vs tors. theta energy: -15.352
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.585 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -191.018991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.018991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.856158 (E_RNA)
where:
Base-Base interactions energy: -119.627
where: short stacking energy: -41.769
Base-Backbone interact. energy: -0.999
local terms energy: -71.230119
where:
bonds (distance) C4'-P energy: -16.002
bonds (distance) P-C4' energy: -15.258
flat angles C4'-P-C4' energy: -15.808
flat angles P-C4'-P energy: -13.303
tors. eta vs tors. theta energy: -10.860
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -163.137637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.137637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.423479 (E_RNA)
where:
Base-Base interactions energy: -112.623
where: short stacking energy: -38.312
Base-Backbone interact. energy: -0.675
local terms energy: -51.668947
where:
bonds (distance) C4'-P energy: -9.641
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -10.418
flat angles P-C4'-P energy: -7.832
tors. eta vs tors. theta energy: -8.150
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -153.390298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.390298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.258490 (E_RNA)
where:
Base-Base interactions energy: -99.827
where: short stacking energy: -36.364
Base-Backbone interact. energy: -0.576
local terms energy: -55.855200
where:
bonds (distance) C4'-P energy: -13.776
bonds (distance) P-C4' energy: -11.709
flat angles C4'-P-C4' energy: -14.148
flat angles P-C4'-P energy: -12.435
tors. eta vs tors. theta energy: -3.787
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -104.034302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.034302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.166796 (E_RNA)
where:
Base-Base interactions energy: -65.010
where: short stacking energy: -35.692
Base-Backbone interact. energy: -0.383
local terms energy: -54.379740
where:
bonds (distance) C4'-P energy: -10.963
bonds (distance) P-C4' energy: -13.648
flat angles C4'-P-C4' energy: -16.125
flat angles P-C4'-P energy: -9.157
tors. eta vs tors. theta energy: -4.486
Dist. restrs. and SS energy: 15.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -230.717629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.717629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.110183 (E_RNA)
where:
Base-Base interactions energy: -148.120
where: short stacking energy: -61.623
Base-Backbone interact. energy: -0.675
local terms energy: -82.314750
where:
bonds (distance) C4'-P energy: -17.308
bonds (distance) P-C4' energy: -15.635
flat angles C4'-P-C4' energy: -18.527
flat angles P-C4'-P energy: -14.298
tors. eta vs tors. theta energy: -16.548
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: 6
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -211.238395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.238395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.544973 (E_RNA)
where:
Base-Base interactions energy: -139.438
where: short stacking energy: -56.446
Base-Backbone interact. energy: -0.887
local terms energy: -73.231591
where:
bonds (distance) C4'-P energy: -17.481
bonds (distance) P-C4' energy: -15.172
flat angles C4'-P-C4' energy: -14.672
flat angles P-C4'-P energy: -14.030
tors. eta vs tors. theta energy: -11.878
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -221.079266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.079266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.146229 (E_RNA)
where:
Base-Base interactions energy: -151.494
where: short stacking energy: -66.111
Base-Backbone interact. energy: 0.038
local terms energy: -74.734752
where:
bonds (distance) C4'-P energy: -14.242
bonds (distance) P-C4' energy: -15.988
flat angles C4'-P-C4' energy: -13.965
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: -18.784
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.044 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -201.774770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.774770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.246723 (E_RNA)
where:
Base-Base interactions energy: -128.319
where: short stacking energy: -53.471
Base-Backbone interact. energy: -0.298
local terms energy: -74.044326
where:
bonds (distance) C4'-P energy: -15.398
bonds (distance) P-C4' energy: -16.640
flat angles C4'-P-C4' energy: -13.533
flat angles P-C4'-P energy: -12.423
tors. eta vs tors. theta energy: -16.050
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -187.857567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.857567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.488954 (E_RNA)
where:
Base-Base interactions energy: -125.530
where: short stacking energy: -47.700
Base-Backbone interact. energy: -0.467
local terms energy: -63.779520
where:
bonds (distance) C4'-P energy: -12.301
bonds (distance) P-C4' energy: -13.235
flat angles C4'-P-C4' energy: -16.435
flat angles P-C4'-P energy: -9.473
tors. eta vs tors. theta energy: -12.335
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -181.734464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.734464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.894600 (E_RNA)
where:
Base-Base interactions energy: -117.518
where: short stacking energy: -50.723
Base-Backbone interact. energy: -0.493
local terms energy: -68.597545
where:
bonds (distance) C4'-P energy: -12.968
bonds (distance) P-C4' energy: -17.834
flat angles C4'-P-C4' energy: -13.491
flat angles P-C4'-P energy: -9.868
tors. eta vs tors. theta energy: -14.437
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.715 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -130.011133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.011133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.861185 (E_RNA)
where:
Base-Base interactions energy: -85.354
where: short stacking energy: -31.527
Base-Backbone interact. energy: -0.223
local terms energy: -48.276678
where:
bonds (distance) C4'-P energy: -9.267
bonds (distance) P-C4' energy: -9.501
flat angles C4'-P-C4' energy: -7.241
flat angles P-C4'-P energy: -12.208
tors. eta vs tors. theta energy: -10.060
Dist. restrs. and SS energy: 2.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -126.827178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.827178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.910808 (E_RNA)
where:
Base-Base interactions energy: -84.873
where: short stacking energy: -28.690
Base-Backbone interact. energy: -0.276
local terms energy: -51.184496
where:
bonds (distance) C4'-P energy: -14.590
bonds (distance) P-C4' energy: -12.723
flat angles C4'-P-C4' energy: -10.757
flat angles P-C4'-P energy: -10.035
tors. eta vs tors. theta energy: -3.079
Dist. restrs. and SS energy: 8.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -232.355345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.355345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.491961 (E_RNA)
where:
Base-Base interactions energy: -152.936
where: short stacking energy: -62.669
Base-Backbone interact. energy: -0.225
local terms energy: -79.330976
where:
bonds (distance) C4'-P energy: -14.239
bonds (distance) P-C4' energy: -19.965
flat angles C4'-P-C4' energy: -13.519
flat angles P-C4'-P energy: -13.166
tors. eta vs tors. theta energy: -18.442
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: 4
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -210.814523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.814523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.577235 (E_RNA)
where:
Base-Base interactions energy: -149.569
where: short stacking energy: -62.232
Base-Backbone interact. energy: -0.143
local terms energy: -64.670974
where:
bonds (distance) C4'-P energy: -11.606
bonds (distance) P-C4' energy: -13.464
flat angles C4'-P-C4' energy: -13.125
flat angles P-C4'-P energy: -10.746
tors. eta vs tors. theta energy: -15.730
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.806 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -209.598426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.598426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.935664 (E_RNA)
where:
Base-Base interactions energy: -148.652
where: short stacking energy: -59.544
Base-Backbone interact. energy: -1.217
local terms energy: -60.193693
where:
bonds (distance) C4'-P energy: -13.139
bonds (distance) P-C4' energy: -11.731
flat angles C4'-P-C4' energy: -13.269
flat angles P-C4'-P energy: -9.979
tors. eta vs tors. theta energy: -12.076
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -192.045346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.045346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.257039 (E_RNA)
where:
Base-Base interactions energy: -129.492
where: short stacking energy: -52.286
Base-Backbone interact. energy: 0.267
local terms energy: -64.611801
where:
bonds (distance) C4'-P energy: -11.471
bonds (distance) P-C4' energy: -17.051
flat angles C4'-P-C4' energy: -17.175
flat angles P-C4'-P energy: -8.900
tors. eta vs tors. theta energy: -10.015
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -199.875412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.875412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.623782 (E_RNA)
where:
Base-Base interactions energy: -142.882
where: short stacking energy: -56.026
Base-Backbone interact. energy: -0.155
local terms energy: -57.586527
where:
bonds (distance) C4'-P energy: -12.649
bonds (distance) P-C4' energy: -8.684
flat angles C4'-P-C4' energy: -12.677
flat angles P-C4'-P energy: -10.257
tors. eta vs tors. theta energy: -13.319
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -162.985731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.985731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.410251 (E_RNA)
where:
Base-Base interactions energy: -99.291
where: short stacking energy: -44.242
Base-Backbone interact. energy: -0.141
local terms energy: -67.489277
where:
bonds (distance) C4'-P energy: -18.269
bonds (distance) P-C4' energy: -15.140
flat angles C4'-P-C4' energy: -10.191
flat angles P-C4'-P energy: -12.393
tors. eta vs tors. theta energy: -11.496
Dist. restrs. and SS energy: 2.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -198.504079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.504079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.289100 (E_RNA)
where:
Base-Base interactions energy: -133.131
where: short stacking energy: -56.939
Base-Backbone interact. energy: 0.937
local terms energy: -68.549285
where:
bonds (distance) C4'-P energy: -10.713
bonds (distance) P-C4' energy: -18.274
flat angles C4'-P-C4' energy: -17.893
flat angles P-C4'-P energy: -5.005
tors. eta vs tors. theta energy: -16.664
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -110.149694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.149694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.920198 (E_RNA)
where:
Base-Base interactions energy: -64.980
where: short stacking energy: -18.913
Base-Backbone interact. energy: -0.329
local terms energy: -52.492064
where:
bonds (distance) C4'-P energy: -12.737
bonds (distance) P-C4' energy: -21.311
flat angles C4'-P-C4' energy: -10.373
flat angles P-C4'-P energy: -3.615
tors. eta vs tors. theta energy: -4.457
Dist. restrs. and SS energy: 5.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -222.846277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.846277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.094817 (E_RNA)
where:
Base-Base interactions energy: -148.810
where: short stacking energy: -58.576
Base-Backbone interact. energy: -0.457
local terms energy: -73.871339
where:
bonds (distance) C4'-P energy: -15.776
bonds (distance) P-C4' energy: -18.828
flat angles C4'-P-C4' energy: -15.883
flat angles P-C4'-P energy: -9.189
tors. eta vs tors. theta energy: -14.197
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -234.444011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.444011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.756133 (E_RNA)
where:
Base-Base interactions energy: -159.750
where: short stacking energy: -68.843
Base-Backbone interact. energy: 1.298
local terms energy: -76.304697
where:
bonds (distance) C4'-P energy: -13.605
bonds (distance) P-C4' energy: -17.230
flat angles C4'-P-C4' energy: -14.864
flat angles P-C4'-P energy: -12.198
tors. eta vs tors. theta energy: -18.408
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: 8
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -190.474603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.474603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.820812 (E_RNA)
where:
Base-Base interactions energy: -121.274
where: short stacking energy: -46.672
Base-Backbone interact. energy: -1.053
local terms energy: -68.878034
where:
bonds (distance) C4'-P energy: -12.220
bonds (distance) P-C4' energy: -15.350
flat angles C4'-P-C4' energy: -18.005
flat angles P-C4'-P energy: -11.703
tors. eta vs tors. theta energy: -11.600
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -198.231276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.231276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.451070 (E_RNA)
where:
Base-Base interactions energy: -130.832
where: short stacking energy: -50.613
Base-Backbone interact. energy: 1.889
local terms energy: -70.508666
where:
bonds (distance) C4'-P energy: -15.809
bonds (distance) P-C4' energy: -17.322
flat angles C4'-P-C4' energy: -13.519
flat angles P-C4'-P energy: -13.537
tors. eta vs tors. theta energy: -10.322
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -197.518937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.518937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.065494 (E_RNA)
where:
Base-Base interactions energy: -133.166
where: short stacking energy: -55.285
Base-Backbone interact. energy: -0.114
local terms energy: -66.721230
where:
bonds (distance) C4'-P energy: -10.227
bonds (distance) P-C4' energy: -15.194
flat angles C4'-P-C4' energy: -13.955
flat angles P-C4'-P energy: -11.479
tors. eta vs tors. theta energy: -15.866
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -152.254326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.254326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.816754 (E_RNA)
where:
Base-Base interactions energy: -107.536
where: short stacking energy: -34.577
Base-Backbone interact. energy: -0.473
local terms energy: -45.807815
where:
bonds (distance) C4'-P energy: -5.432
bonds (distance) P-C4' energy: -16.037
flat angles C4'-P-C4' energy: -7.199
flat angles P-C4'-P energy: -9.556
tors. eta vs tors. theta energy: -7.584
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -151.217253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.217253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.229934 (E_RNA)
where:
Base-Base interactions energy: -97.939
where: short stacking energy: -39.536
Base-Backbone interact. energy: -0.395
local terms energy: -58.498679
where:
bonds (distance) C4'-P energy: -11.979
bonds (distance) P-C4' energy: -16.902
flat angles C4'-P-C4' energy: -14.182
flat angles P-C4'-P energy: -8.524
tors. eta vs tors. theta energy: -6.911
Dist. restrs. and SS energy: 5.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -74.803011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -74.803011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.753730 (E_RNA)
where:
Base-Base interactions energy: -57.110
where: short stacking energy: -21.970
Base-Backbone interact. energy: -0.343
local terms energy: -30.300698
where:
bonds (distance) C4'-P energy: -5.555
bonds (distance) P-C4' energy: -17.147
flat angles C4'-P-C4' energy: -6.347
flat angles P-C4'-P energy: -3.539
tors. eta vs tors. theta energy: 2.287
Dist. restrs. and SS energy: 12.951 (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: 4
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -225.197782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.197782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.451966 (E_RNA)
where:
Base-Base interactions energy: -145.640
where: short stacking energy: -65.242
Base-Backbone interact. energy: 1.002
local terms energy: -81.062114
where:
bonds (distance) C4'-P energy: -17.126
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -19.703
flat angles P-C4'-P energy: -11.024
tors. eta vs tors. theta energy: -16.360
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -197.802494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.802494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.828187 (E_RNA)
where:
Base-Base interactions energy: -132.986
where: short stacking energy: -54.597
Base-Backbone interact. energy: -1.031
local terms energy: -64.811454
where:
bonds (distance) C4'-P energy: -15.493
bonds (distance) P-C4' energy: -15.346
flat angles C4'-P-C4' energy: -18.155
flat angles P-C4'-P energy: -9.220
tors. eta vs tors. theta energy: -6.597
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -228.116965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.116965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.183983 (E_RNA)
where:
Base-Base interactions energy: -151.905
where: short stacking energy: -61.974
Base-Backbone interact. energy: -0.613
local terms energy: -75.665754
where:
bonds (distance) C4'-P energy: -16.338
bonds (distance) P-C4' energy: -15.859
flat angles C4'-P-C4' energy: -16.157
flat angles P-C4'-P energy: -10.698
tors. eta vs tors. theta energy: -16.615
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -212.848891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.848891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.922391 (E_RNA)
where:
Base-Base interactions energy: -155.568
where: short stacking energy: -70.075
Base-Backbone interact. energy: -0.188
local terms energy: -57.166753
where:
bonds (distance) C4'-P energy: -14.135
bonds (distance) P-C4' energy: -6.175
flat angles C4'-P-C4' energy: -11.794
flat angles P-C4'-P energy: -12.023
tors. eta vs tors. theta energy: -13.040
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: 5, replica: 6
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -196.925056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.925056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.439337 (E_RNA)
where:
Base-Base interactions energy: -136.445
where: short stacking energy: -48.757
Base-Backbone interact. energy: -1.004
local terms energy: -59.990070
where:
bonds (distance) C4'-P energy: -14.603
bonds (distance) P-C4' energy: -16.403
flat angles C4'-P-C4' energy: -10.924
flat angles P-C4'-P energy: -4.075
tors. eta vs tors. theta energy: -13.986
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -150.026743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.026743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.811388 (E_RNA)
where:
Base-Base interactions energy: -103.434
where: short stacking energy: -33.460
Base-Backbone interact. energy: 0.344
local terms energy: -56.911742
where:
bonds (distance) C4'-P energy: -17.249
bonds (distance) P-C4' energy: -15.991
flat angles C4'-P-C4' energy: -6.408
flat angles P-C4'-P energy: -4.526
tors. eta vs tors. theta energy: -12.737
Dist. restrs. and SS energy: 7.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -162.194195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.194195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.376291 (E_RNA)
where:
Base-Base interactions energy: -105.559
where: short stacking energy: -34.429
Base-Backbone interact. energy: 1.061
local terms energy: -58.878573
where:
bonds (distance) C4'-P energy: -15.457
bonds (distance) P-C4' energy: -13.501
flat angles C4'-P-C4' energy: -9.228
flat angles P-C4'-P energy: -10.343
tors. eta vs tors. theta energy: -10.350
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -93.897435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.897435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.458954 (E_RNA)
where:
Base-Base interactions energy: -53.610
where: short stacking energy: -20.028
Base-Backbone interact. energy: 1.467
local terms energy: -49.510420
where:
bonds (distance) C4'-P energy: -16.112
bonds (distance) P-C4' energy: -14.396
flat angles C4'-P-C4' energy: -12.115
flat angles P-C4'-P energy: -5.424
tors. eta vs tors. theta energy: -1.464
Dist. restrs. and SS energy: 7.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -220.143192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.143192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.541678 (E_RNA)
where:
Base-Base interactions energy: -148.998
where: short stacking energy: -68.541
Base-Backbone interact. energy: -0.089
local terms energy: -75.693845
where:
bonds (distance) C4'-P energy: -17.117
bonds (distance) P-C4' energy: -11.406
flat angles C4'-P-C4' energy: -17.274
flat angles P-C4'-P energy: -11.741
tors. eta vs tors. theta energy: -18.155
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.239 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -198.829835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.829835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.137808 (E_RNA)
where:
Base-Base interactions energy: -129.467
where: short stacking energy: -44.535
Base-Backbone interact. energy: -0.818
local terms energy: -69.113140
where:
bonds (distance) C4'-P energy: -12.934
bonds (distance) P-C4' energy: -16.134
flat angles C4'-P-C4' energy: -14.741
flat angles P-C4'-P energy: -15.595
tors. eta vs tors. theta energy: -9.709
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -222.750419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.750419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.836860 (E_RNA)
where:
Base-Base interactions energy: -147.164
where: short stacking energy: -57.060
Base-Backbone interact. energy: -0.587
local terms energy: -75.086278
where:
bonds (distance) C4'-P energy: -17.511
bonds (distance) P-C4' energy: -17.378
flat angles C4'-P-C4' energy: -13.912
flat angles P-C4'-P energy: -9.593
tors. eta vs tors. theta energy: -16.693
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: 1
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -204.379526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.379526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.025497 (E_RNA)
where:
Base-Base interactions energy: -139.860
where: short stacking energy: -62.180
Base-Backbone interact. energy: -0.140
local terms energy: -66.022278
where:
bonds (distance) C4'-P energy: -13.781
bonds (distance) P-C4' energy: -15.200
flat angles C4'-P-C4' energy: -11.067
flat angles P-C4'-P energy: -13.303
tors. eta vs tors. theta energy: -12.672
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -195.994539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.994539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.527732 (E_RNA)
where:
Base-Base interactions energy: -129.946
where: short stacking energy: -48.116
Base-Backbone interact. energy: -0.899
local terms energy: -65.747164
where:
bonds (distance) C4'-P energy: -11.872
bonds (distance) P-C4' energy: -20.119
flat angles C4'-P-C4' energy: -10.660
flat angles P-C4'-P energy: -11.622
tors. eta vs tors. theta energy: -11.475
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -163.055425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.055425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.106271 (E_RNA)
where:
Base-Base interactions energy: -106.618
where: short stacking energy: -40.349
Base-Backbone interact. energy: -0.175
local terms energy: -60.312934
where:
bonds (distance) C4'-P energy: -15.469
bonds (distance) P-C4' energy: -7.897
flat angles C4'-P-C4' energy: -15.043
flat angles P-C4'-P energy: -11.132
tors. eta vs tors. theta energy: -10.771
Dist. restrs. and SS energy: 4.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -189.164041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.164041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.502124 (E_RNA)
where:
Base-Base interactions energy: -127.132
where: short stacking energy: -45.995
Base-Backbone interact. energy: -0.284
local terms energy: -62.086474
where:
bonds (distance) C4'-P energy: -11.028
bonds (distance) P-C4' energy: -16.583
flat angles C4'-P-C4' energy: -13.017
flat angles P-C4'-P energy: -10.551
tors. eta vs tors. theta energy: -10.908
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: 8, replica: 5
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -113.520571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.005948 (E_RNA)
where:
Base-Base interactions energy: -75.259
where: short stacking energy: -29.122
Base-Backbone interact. energy: -0.253
local terms energy: -44.494315
where:
bonds (distance) C4'-P energy: -1.709
bonds (distance) P-C4' energy: -16.606
flat angles C4'-P-C4' energy: -11.346
flat angles P-C4'-P energy: -6.405
tors. eta vs tors. theta energy: -8.428
Dist. restrs. and SS energy: 6.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -223.181176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.181176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.432529 (E_RNA)
where:
Base-Base interactions energy: -152.538
where: short stacking energy: -69.040
Base-Backbone interact. energy: -0.010
local terms energy: -75.257709
where:
bonds (distance) C4'-P energy: -17.035
bonds (distance) P-C4' energy: -16.240
flat angles C4'-P-C4' energy: -14.441
flat angles P-C4'-P energy: -9.155
tors. eta vs tors. theta energy: -18.386
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.373 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -215.296815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.296815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.735279 (E_RNA)
where:
Base-Base interactions energy: -141.704
where: short stacking energy: -63.633
Base-Backbone interact. energy: -0.490
local terms energy: -74.541284
where:
bonds (distance) C4'-P energy: -16.907
bonds (distance) P-C4' energy: -16.819
flat angles C4'-P-C4' energy: -16.920
flat angles P-C4'-P energy: -9.124
tors. eta vs tors. theta energy: -14.770
Dist. restrs. and SS energy: 1.438 (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: 8
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -185.453544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.453544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.881305 (E_RNA)
where:
Base-Base interactions energy: -124.389
where: short stacking energy: -43.825
Base-Backbone interact. energy: -0.798
local terms energy: -61.571895
where:
bonds (distance) C4'-P energy: -15.842
bonds (distance) P-C4' energy: -15.279
flat angles C4'-P-C4' energy: -9.926
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -7.168
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -219.752571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.752571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.932345 (E_RNA)
where:
Base-Base interactions energy: -145.927
where: short stacking energy: -51.757
Base-Backbone interact. energy: -1.678
local terms energy: -72.327177
where:
bonds (distance) C4'-P energy: -16.608
bonds (distance) P-C4' energy: -18.026
flat angles C4'-P-C4' energy: -17.078
flat angles P-C4'-P energy: -6.399
tors. eta vs tors. theta energy: -14.216
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -191.091359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.091359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.640622 (E_RNA)
where:
Base-Base interactions energy: -135.895
where: short stacking energy: -57.075
Base-Backbone interact. energy: -0.197
local terms energy: -56.349035
where:
bonds (distance) C4'-P energy: -15.009
bonds (distance) P-C4' energy: -13.690
flat angles C4'-P-C4' energy: -10.632
flat angles P-C4'-P energy: -0.950
tors. eta vs tors. theta energy: -16.068
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -166.900614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.900614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.584846 (E_RNA)
where:
Base-Base interactions energy: -113.561
where: short stacking energy: -43.543
Base-Backbone interact. energy: 0.398
local terms energy: -59.421807
where:
bonds (distance) C4'-P energy: -11.434
bonds (distance) P-C4' energy: -13.066
flat angles C4'-P-C4' energy: -14.640
flat angles P-C4'-P energy: -7.662
tors. eta vs tors. theta energy: -12.620
Dist. restrs. and SS energy: 5.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -184.761377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.761377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.554293 (E_RNA)
where:
Base-Base interactions energy: -109.272
where: short stacking energy: -41.043
Base-Backbone interact. energy: -0.227
local terms energy: -77.640819
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -19.683
flat angles C4'-P-C4' energy: -17.292
flat angles P-C4'-P energy: -12.026
tors. eta vs tors. theta energy: -11.274
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -118.263559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.263559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.596859 (E_RNA)
where:
Base-Base interactions energy: -74.085
where: short stacking energy: -25.433
Base-Backbone interact. energy: 0.202
local terms energy: -53.746985
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -16.124
flat angles C4'-P-C4' energy: -13.653
flat angles P-C4'-P energy: -6.192
tors. eta vs tors. theta energy: -2.536
Dist. restrs. and SS energy: 8.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -224.766949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.766949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.603013 (E_RNA)
where:
Base-Base interactions energy: -151.149
where: short stacking energy: -70.768
Base-Backbone interact. energy: -0.144
local terms energy: -75.310410
where:
bonds (distance) C4'-P energy: -11.337
bonds (distance) P-C4' energy: -17.265
flat angles C4'-P-C4' energy: -15.160
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -18.615
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -223.526553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.526553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.651329 (E_RNA)
where:
Base-Base interactions energy: -145.463
where: short stacking energy: -64.621
Base-Backbone interact. energy: -0.042
local terms energy: -81.762705
where:
bonds (distance) C4'-P energy: -18.848
bonds (distance) P-C4' energy: -14.330
flat angles C4'-P-C4' energy: -17.206
flat angles P-C4'-P energy: -13.275
tors. eta vs tors. theta energy: -18.104
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.616 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -202.740085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.740085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.966000 (E_RNA)
where:
Base-Base interactions energy: -129.091
where: short stacking energy: -44.301
Base-Backbone interact. energy: -1.031
local terms energy: -73.368854
where:
bonds (distance) C4'-P energy: -14.505
bonds (distance) P-C4' energy: -19.508
flat angles C4'-P-C4' energy: -15.384
flat angles P-C4'-P energy: -12.397
tors. eta vs tors. theta energy: -11.574
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -186.890190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.890190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.278468 (E_RNA)
where:
Base-Base interactions energy: -124.978
where: short stacking energy: -43.868
Base-Backbone interact. energy: 0.169
local terms energy: -63.585665
where:
bonds (distance) C4'-P energy: -12.317
bonds (distance) P-C4' energy: -19.544
flat angles C4'-P-C4' energy: -15.272
flat angles P-C4'-P energy: -8.292
tors. eta vs tors. theta energy: -8.160
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -188.642001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.642001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.257747 (E_RNA)
where:
Base-Base interactions energy: -127.560
where: short stacking energy: -46.636
Base-Backbone interact. energy: 0.167
local terms energy: -62.856456
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -17.833
flat angles C4'-P-C4' energy: -14.148
flat angles P-C4'-P energy: -8.788
tors. eta vs tors. theta energy: -8.147
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -157.211733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.211733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.544245 (E_RNA)
where:
Base-Base interactions energy: -112.248
where: short stacking energy: -35.805
Base-Backbone interact. energy: -0.260
local terms energy: -48.087870
where:
bonds (distance) C4'-P energy: -13.184
bonds (distance) P-C4' energy: -10.716
flat angles C4'-P-C4' energy: -9.549
flat angles P-C4'-P energy: -3.143
tors. eta vs tors. theta energy: -11.495
Dist. restrs. and SS energy: 3.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -163.967643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.967643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.570761 (E_RNA)
where:
Base-Base interactions energy: -104.087
where: short stacking energy: -34.359
Base-Backbone interact. energy: -0.210
local terms energy: -62.376431
where:
bonds (distance) C4'-P energy: -13.330
bonds (distance) P-C4' energy: -17.638
flat angles C4'-P-C4' energy: -18.728
flat angles P-C4'-P energy: -1.469
tors. eta vs tors. theta energy: -11.211
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -100.313392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.313392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.695472 (E_RNA)
where:
Base-Base interactions energy: -71.816
where: short stacking energy: -23.885
Base-Backbone interact. energy: -0.099
local terms energy: -39.944122
where:
bonds (distance) C4'-P energy: -10.248
bonds (distance) P-C4' energy: -9.238
flat angles C4'-P-C4' energy: -11.044
flat angles P-C4'-P energy: -3.624
tors. eta vs tors. theta energy: -5.791
Dist. restrs. and SS energy: 11.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -230.304742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.304742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.194876 (E_RNA)
where:
Base-Base interactions energy: -147.141
where: short stacking energy: -65.404
Base-Backbone interact. energy: 1.120
local terms energy: -86.174167
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -17.595
flat angles C4'-P-C4' energy: -17.514
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -19.546
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -221.152779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.152779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.496081 (E_RNA)
where:
Base-Base interactions energy: -145.605
where: short stacking energy: -61.888
Base-Backbone interact. energy: -0.218
local terms energy: -78.842967
where:
bonds (distance) C4'-P energy: -11.153
bonds (distance) P-C4' energy: -20.870
flat angles C4'-P-C4' energy: -14.969
flat angles P-C4'-P energy: -13.558
tors. eta vs tors. theta energy: -18.292
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.170 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -210.361217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.361217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.006702 (E_RNA)
where:
Base-Base interactions energy: -142.043
where: short stacking energy: -49.827
Base-Backbone interact. energy: -1.498
local terms energy: -68.138260
where:
bonds (distance) C4'-P energy: -13.425
bonds (distance) P-C4' energy: -16.672
flat angles C4'-P-C4' energy: -17.232
flat angles P-C4'-P energy: -7.323
tors. eta vs tors. theta energy: -13.487
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -192.059054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.059054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.360186 (E_RNA)
where:
Base-Base interactions energy: -129.297
where: short stacking energy: -54.710
Base-Backbone interact. energy: -0.278
local terms energy: -63.165442
where:
bonds (distance) C4'-P energy: -13.241
bonds (distance) P-C4' energy: -17.342
flat angles C4'-P-C4' energy: -10.676
flat angles P-C4'-P energy: -9.969
tors. eta vs tors. theta energy: -11.937
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -186.671012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.671012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.748094 (E_RNA)
where:
Base-Base interactions energy: -126.801
where: short stacking energy: -43.680
Base-Backbone interact. energy: -0.512
local terms energy: -62.200071
where:
bonds (distance) C4'-P energy: -13.243
bonds (distance) P-C4' energy: -16.613
flat angles C4'-P-C4' energy: -14.842
flat angles P-C4'-P energy: -7.397
tors. eta vs tors. theta energy: -10.106
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.765 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -168.736256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.736256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.709566 (E_RNA)
where:
Base-Base interactions energy: -107.219
where: short stacking energy: -34.513
Base-Backbone interact. energy: -0.378
local terms energy: -65.226376
where:
bonds (distance) C4'-P energy: -14.485
bonds (distance) P-C4' energy: -18.897
flat angles C4'-P-C4' energy: -14.005
flat angles P-C4'-P energy: -11.058
tors. eta vs tors. theta energy: -6.781
Dist. restrs. and SS energy: 2.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -167.510282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.510282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.110252 (E_RNA)
where:
Base-Base interactions energy: -109.478
where: short stacking energy: -46.042
Base-Backbone interact. energy: -0.177
local terms energy: -60.454719
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -14.839
flat angles C4'-P-C4' energy: -12.486
flat angles P-C4'-P energy: -12.871
tors. eta vs tors. theta energy: -12.991
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: 8, replica: 5
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -107.798461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.798461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.176482 (E_RNA)
where:
Base-Base interactions energy: -68.958
where: short stacking energy: -28.526
Base-Backbone interact. energy: -0.034
local terms energy: -51.184590
where:
bonds (distance) C4'-P energy: -16.313
bonds (distance) P-C4' energy: -13.091
flat angles C4'-P-C4' energy: -11.477
flat angles P-C4'-P energy: -4.514
tors. eta vs tors. theta energy: -5.789
Dist. restrs. and SS energy: 12.378 (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: 2
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -241.501643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.501643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.599220 (E_RNA)
where:
Base-Base interactions energy: -156.134
where: short stacking energy: -70.068
Base-Backbone interact. energy: -0.195
local terms energy: -85.270593
where:
bonds (distance) C4'-P energy: -18.789
bonds (distance) P-C4' energy: -16.650
flat angles C4'-P-C4' energy: -17.916
flat angles P-C4'-P energy: -12.871
tors. eta vs tors. theta energy: -19.045
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: 2, replica: 4
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -226.369903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.369903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.639508 (E_RNA)
where:
Base-Base interactions energy: -142.333
where: short stacking energy: -61.590
Base-Backbone interact. energy: -0.222
local terms energy: -86.254203
where:
bonds (distance) C4'-P energy: -18.847
bonds (distance) P-C4' energy: -21.017
flat angles C4'-P-C4' energy: -18.009
flat angles P-C4'-P energy: -13.728
tors. eta vs tors. theta energy: -14.654
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -205.044527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.044527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.241586 (E_RNA)
where:
Base-Base interactions energy: -133.319
where: short stacking energy: -39.281
Base-Backbone interact. energy: -1.445
local terms energy: -70.681862
where:
bonds (distance) C4'-P energy: -16.984
bonds (distance) P-C4' energy: -19.095
flat angles C4'-P-C4' energy: -13.550
flat angles P-C4'-P energy: -10.927
tors. eta vs tors. theta energy: -10.126
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -195.849941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.849941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.870765 (E_RNA)
where:
Base-Base interactions energy: -128.863
where: short stacking energy: -47.904
Base-Backbone interact. energy: -0.123
local terms energy: -66.884026
where:
bonds (distance) C4'-P energy: -12.193
bonds (distance) P-C4' energy: -16.372
flat angles C4'-P-C4' energy: -14.419
flat angles P-C4'-P energy: -12.733
tors. eta vs tors. theta energy: -11.168
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: 7
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -196.105600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.105600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.611463 (E_RNA)
where:
Base-Base interactions energy: -125.037
where: short stacking energy: -38.456
Base-Backbone interact. energy: -0.488
local terms energy: -71.240643
where:
bonds (distance) C4'-P energy: -15.047
bonds (distance) P-C4' energy: -17.576
flat angles C4'-P-C4' energy: -18.345
flat angles P-C4'-P energy: -5.779
tors. eta vs tors. theta energy: -14.494
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -158.806249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.806249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.570067 (E_RNA)
where:
Base-Base interactions energy: -105.543
where: short stacking energy: -38.331
Base-Backbone interact. energy: -0.296
local terms energy: -54.730807
where:
bonds (distance) C4'-P energy: -14.613
bonds (distance) P-C4' energy: -13.767
flat angles C4'-P-C4' energy: -10.880
flat angles P-C4'-P energy: -9.162
tors. eta vs tors. theta energy: -6.309
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -159.854028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.854028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.552168 (E_RNA)
where:
Base-Base interactions energy: -109.054
where: short stacking energy: -45.174
Base-Backbone interact. energy: 0.200
local terms energy: -54.697994
where:
bonds (distance) C4'-P energy: -13.959
bonds (distance) P-C4' energy: -9.763
flat angles C4'-P-C4' energy: -10.751
flat angles P-C4'-P energy: -10.529
tors. eta vs tors. theta energy: -9.695
Dist. restrs. and SS energy: 3.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -121.256338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.256338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.824604 (E_RNA)
where:
Base-Base interactions energy: -82.592
where: short stacking energy: -31.243
Base-Backbone interact. energy: 0.322
local terms energy: -45.555014
where:
bonds (distance) C4'-P energy: -11.833
bonds (distance) P-C4' energy: -11.108
flat angles C4'-P-C4' energy: -12.438
flat angles P-C4'-P energy: -5.540
tors. eta vs tors. theta energy: -4.635
Dist. restrs. and SS energy: 6.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -236.318714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.318714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.568301 (E_RNA)
where:
Base-Base interactions energy: -152.519
where: short stacking energy: -74.356
Base-Backbone interact. energy: -0.373
local terms energy: -83.797243
where:
bonds (distance) C4'-P energy: -13.874
bonds (distance) P-C4' energy: -17.560
flat angles C4'-P-C4' energy: -19.307
flat angles P-C4'-P energy: -12.777
tors. eta vs tors. theta energy: -20.279
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -214.321701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.321701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.877111 (E_RNA)
where:
Base-Base interactions energy: -140.518
where: short stacking energy: -57.631
Base-Backbone interact. energy: -0.390
local terms energy: -73.968896
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -17.536
flat angles C4'-P-C4' energy: -16.017
flat angles P-C4'-P energy: -12.685
tors. eta vs tors. theta energy: -11.840
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -216.435941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.435941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.462333 (E_RNA)
where:
Base-Base interactions energy: -147.763
where: short stacking energy: -55.581
Base-Backbone interact. energy: -2.121
local terms energy: -66.577886
where:
bonds (distance) C4'-P energy: -16.930
bonds (distance) P-C4' energy: -16.582
flat angles C4'-P-C4' energy: -15.672
flat angles P-C4'-P energy: -6.953
tors. eta vs tors. theta energy: -10.441
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: 471
Temperature: 1.092857
Total energy: -211.524067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.524067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.078621 (E_RNA)
where:
Base-Base interactions energy: -139.051
where: short stacking energy: -60.089
Base-Backbone interact. energy: -0.301
local terms energy: -73.444582
where:
bonds (distance) C4'-P energy: -15.520
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -18.473
flat angles P-C4'-P energy: -9.576
tors. eta vs tors. theta energy: -12.167
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -212.877027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.877027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.084741 (E_RNA)
where:
Base-Base interactions energy: -133.527
where: short stacking energy: -53.760
Base-Backbone interact. energy: -0.213
local terms energy: -79.344735
where:
bonds (distance) C4'-P energy: -21.132
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -15.973
flat angles P-C4'-P energy: -8.221
tors. eta vs tors. theta energy: -15.886
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: 8
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -174.319512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.319512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.144666 (E_RNA)
where:
Base-Base interactions energy: -116.294
where: short stacking energy: -44.198
Base-Backbone interact. energy: -0.545
local terms energy: -59.005097
where:
bonds (distance) C4'-P energy: -12.410
bonds (distance) P-C4' energy: -14.965
flat angles C4'-P-C4' energy: -17.335
flat angles P-C4'-P energy: -8.405
tors. eta vs tors. theta energy: -5.890
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -130.129590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.129590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.949634 (E_RNA)
where:
Base-Base interactions energy: -87.257
where: short stacking energy: -17.484
Base-Backbone interact. energy: -0.565
local terms energy: -46.128232
where:
bonds (distance) C4'-P energy: -13.677
bonds (distance) P-C4' energy: -14.282
flat angles C4'-P-C4' energy: -14.456
flat angles P-C4'-P energy: -4.433
tors. eta vs tors. theta energy: 0.720
Dist. restrs. and SS energy: 3.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -124.501962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.501962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.621788 (E_RNA)
where:
Base-Base interactions energy: -80.887
where: short stacking energy: -35.360
Base-Backbone interact. energy: 1.494
local terms energy: -50.244732
where:
bonds (distance) C4'-P energy: -9.505
bonds (distance) P-C4' energy: -17.470
flat angles C4'-P-C4' energy: -11.069
flat angles P-C4'-P energy: -4.417
tors. eta vs tors. theta energy: -7.783
Dist. restrs. and SS energy: 5.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -242.687734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.687734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.765721 (E_RNA)
where:
Base-Base interactions energy: -161.311
where: short stacking energy: -71.480
Base-Backbone interact. energy: -0.422
local terms energy: -81.223249
where:
bonds (distance) C4'-P energy: -12.034
bonds (distance) P-C4' energy: -18.502
flat angles C4'-P-C4' energy: -16.889
flat angles P-C4'-P energy: -14.646
tors. eta vs tors. theta energy: -19.151
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -224.751997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.751997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.171331 (E_RNA)
where:
Base-Base interactions energy: -152.320
where: short stacking energy: -60.885
Base-Backbone interact. energy: -0.135
local terms energy: -72.716579
where:
bonds (distance) C4'-P energy: -14.640
bonds (distance) P-C4' energy: -15.823
flat angles C4'-P-C4' energy: -17.343
flat angles P-C4'-P energy: -13.843
tors. eta vs tors. theta energy: -11.067
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: 3, replica: 1
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -208.802036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.802036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.110626 (E_RNA)
where:
Base-Base interactions energy: -137.865
where: short stacking energy: -53.235
Base-Backbone interact. energy: -0.471
local terms energy: -70.774445
where:
bonds (distance) C4'-P energy: -13.283
bonds (distance) P-C4' energy: -14.401
flat angles C4'-P-C4' energy: -17.457
flat angles P-C4'-P energy: -15.990
tors. eta vs tors. theta energy: -9.644
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: 6
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -194.751765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.751765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.055656 (E_RNA)
where:
Base-Base interactions energy: -131.225
where: short stacking energy: -45.693
Base-Backbone interact. energy: -2.080
local terms energy: -62.074437
where:
bonds (distance) C4'-P energy: -12.518
bonds (distance) P-C4' energy: -11.899
flat angles C4'-P-C4' energy: -10.338
flat angles P-C4'-P energy: -12.795
tors. eta vs tors. theta energy: -14.524
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -173.120460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.120460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.959156 (E_RNA)
where:
Base-Base interactions energy: -114.039
where: short stacking energy: -48.320
Base-Backbone interact. energy: 0.629
local terms energy: -63.548404
where:
bonds (distance) C4'-P energy: -16.448
bonds (distance) P-C4' energy: -14.703
flat angles C4'-P-C4' energy: -14.892
flat angles P-C4'-P energy: -10.602
tors. eta vs tors. theta energy: -6.904
Dist. restrs. and SS energy: 3.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -195.140862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.140862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.602558 (E_RNA)
where:
Base-Base interactions energy: -120.634
where: short stacking energy: -40.892
Base-Backbone interact. energy: -1.292
local terms energy: -74.798945
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -19.463
flat angles C4'-P-C4' energy: -14.966
flat angles P-C4'-P energy: -11.814
tors. eta vs tors. theta energy: -12.748
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -142.124594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.124594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.894596 (E_RNA)
where:
Base-Base interactions energy: -85.030
where: short stacking energy: -38.095
Base-Backbone interact. energy: -0.225
local terms energy: -60.639625
where:
bonds (distance) C4'-P energy: -12.529
bonds (distance) P-C4' energy: -19.425
flat angles C4'-P-C4' energy: -13.568
flat angles P-C4'-P energy: -5.728
tors. eta vs tors. theta energy: -9.389
Dist. restrs. and SS energy: 3.770 (S_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: 472
Temperature: 1.350000
Total energy: -130.769126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.769126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.892420 (E_RNA)
where:
Base-Base interactions energy: -76.185
where: short stacking energy: -30.598
Base-Backbone interact. energy: -0.421
local terms energy: -60.286996
where:
bonds (distance) C4'-P energy: -7.467
bonds (distance) P-C4' energy: -14.243
flat angles C4'-P-C4' energy: -20.394
flat angles P-C4'-P energy: -9.434
tors. eta vs tors. theta energy: -8.750
Dist. restrs. and SS energy: 6.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -238.624425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.624425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.733693 (E_RNA)
where:
Base-Base interactions energy: -155.993
where: short stacking energy: -67.796
Base-Backbone interact. energy: -0.710
local terms energy: -82.231567
where:
bonds (distance) C4'-P energy: -19.654
bonds (distance) P-C4' energy: -15.412
flat angles C4'-P-C4' energy: -15.064
flat angles P-C4'-P energy: -11.914
tors. eta vs tors. theta energy: -20.187
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -208.287076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.287076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.186225 (E_RNA)
where:
Base-Base interactions energy: -143.035
where: short stacking energy: -60.334
Base-Backbone interact. energy: -0.176
local terms energy: -66.975246
where:
bonds (distance) C4'-P energy: -12.878
bonds (distance) P-C4' energy: -14.594
flat angles C4'-P-C4' energy: -14.220
flat angles P-C4'-P energy: -14.684
tors. eta vs tors. theta energy: -10.600
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -204.918648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.918648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.244499 (E_RNA)
where:
Base-Base interactions energy: -128.397
where: short stacking energy: -47.481
Base-Backbone interact. energy: -0.264
local terms energy: -77.131404
where:
bonds (distance) C4'-P energy: -17.095
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -17.151
flat angles P-C4'-P energy: -12.012
tors. eta vs tors. theta energy: -11.578
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -192.977153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.977153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.381832 (E_RNA)
where:
Base-Base interactions energy: -123.479
where: short stacking energy: -50.070
Base-Backbone interact. energy: -0.483
local terms energy: -72.121383
where:
bonds (distance) C4'-P energy: -15.763
bonds (distance) P-C4' energy: -17.014
flat angles C4'-P-C4' energy: -16.868
flat angles P-C4'-P energy: -9.428
tors. eta vs tors. theta energy: -13.048
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.701 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -187.977670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.977670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.588414 (E_RNA)
where:
Base-Base interactions energy: -124.444
where: short stacking energy: -39.848
Base-Backbone interact. energy: -0.609
local terms energy: -64.876757
where:
bonds (distance) C4'-P energy: -13.322
bonds (distance) P-C4' energy: -16.503
flat angles C4'-P-C4' energy: -14.227
flat angles P-C4'-P energy: -7.206
tors. eta vs tors. theta energy: -13.618
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -189.886098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.886098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.651376 (E_RNA)
where:
Base-Base interactions energy: -117.592
where: short stacking energy: -41.375
Base-Backbone interact. energy: -1.041
local terms energy: -73.877584
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -15.879
flat angles C4'-P-C4' energy: -13.808
flat angles P-C4'-P energy: -15.800
tors. eta vs tors. theta energy: -12.482
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -139.486397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.486397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.209617 (E_RNA)
where:
Base-Base interactions energy: -79.688
where: short stacking energy: -24.910
Base-Backbone interact. energy: 0.330
local terms energy: -66.047412
where:
bonds (distance) C4'-P energy: -19.009
bonds (distance) P-C4' energy: -14.114
flat angles C4'-P-C4' energy: -14.882
flat angles P-C4'-P energy: -12.525
tors. eta vs tors. theta energy: -5.518
Dist. restrs. and SS energy: 5.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -122.660787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.660787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.289731 (E_RNA)
where:
Base-Base interactions energy: -77.025
where: short stacking energy: -28.746
Base-Backbone interact. energy: -0.622
local terms energy: -51.642428
where:
bonds (distance) C4'-P energy: -12.868
bonds (distance) P-C4' energy: -11.308
flat angles C4'-P-C4' energy: -13.480
flat angles P-C4'-P energy: -8.832
tors. eta vs tors. theta energy: -5.154
Dist. restrs. and SS energy: 6.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -236.376160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.376160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.251554 (E_RNA)
where:
Base-Base interactions energy: -154.333
where: short stacking energy: -70.782
Base-Backbone interact. energy: -0.847
local terms energy: -82.071428
where:
bonds (distance) C4'-P energy: -13.966
bonds (distance) P-C4' energy: -20.267
flat angles C4'-P-C4' energy: -18.229
flat angles P-C4'-P energy: -11.439
tors. eta vs tors. theta energy: -18.170
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -211.215905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.215905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.447518 (E_RNA)
where:
Base-Base interactions energy: -140.770
where: short stacking energy: -62.679
Base-Backbone interact. energy: -0.344
local terms energy: -71.334031
where:
bonds (distance) C4'-P energy: -10.174
bonds (distance) P-C4' energy: -14.121
flat angles C4'-P-C4' energy: -18.711
flat angles P-C4'-P energy: -14.479
tors. eta vs tors. theta energy: -13.849
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -203.724970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.724970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.323858 (E_RNA)
where:
Base-Base interactions energy: -141.182
where: short stacking energy: -56.508
Base-Backbone interact. energy: 0.813
local terms energy: -65.050114
where:
bonds (distance) C4'-P energy: -8.771
bonds (distance) P-C4' energy: -18.796
flat angles C4'-P-C4' energy: -13.257
flat angles P-C4'-P energy: -11.270
tors. eta vs tors. theta energy: -12.956
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -204.004758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.004758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.926669 (E_RNA)
where:
Base-Base interactions energy: -134.451
where: short stacking energy: -55.324
Base-Backbone interact. energy: -0.575
local terms energy: -70.979877
where:
bonds (distance) C4'-P energy: -20.954
bonds (distance) P-C4' energy: -16.096
flat angles C4'-P-C4' energy: -12.338
flat angles P-C4'-P energy: -6.698
tors. eta vs tors. theta energy: -14.894
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -196.676701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.676701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.813069 (E_RNA)
where:
Base-Base interactions energy: -135.700
where: short stacking energy: -51.122
Base-Backbone interact. energy: -0.951
local terms energy: -62.451092
where:
bonds (distance) C4'-P energy: -12.381
bonds (distance) P-C4' energy: -15.134
flat angles C4'-P-C4' energy: -15.861
flat angles P-C4'-P energy: -11.226
tors. eta vs tors. theta energy: -7.850
Dist. restrs. and SS energy: 2.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -187.498086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.498086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.670907 (E_RNA)
where:
Base-Base interactions energy: -129.167
where: short stacking energy: -47.239
Base-Backbone interact. energy: 1.112
local terms energy: -60.192079
where:
bonds (distance) C4'-P energy: -9.552
bonds (distance) P-C4' energy: -16.771
flat angles C4'-P-C4' energy: -14.749
flat angles P-C4'-P energy: -9.269
tors. eta vs tors. theta energy: -9.850
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -137.371420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.371420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.008832 (E_RNA)
where:
Base-Base interactions energy: -88.897
where: short stacking energy: -32.910
Base-Backbone interact. energy: -0.489
local terms energy: -51.623048
where:
bonds (distance) C4'-P energy: -14.123
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -6.043
flat angles P-C4'-P energy: -6.892
tors. eta vs tors. theta energy: -4.903
Dist. restrs. and SS energy: 3.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -142.255665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.255665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.287496 (E_RNA)
where:
Base-Base interactions energy: -76.628
where: short stacking energy: -33.737
Base-Backbone interact. energy: -0.426
local terms energy: -69.232990
where:
bonds (distance) C4'-P energy: -16.588
bonds (distance) P-C4' energy: -17.981
flat angles C4'-P-C4' energy: -11.146
flat angles P-C4'-P energy: -7.841
tors. eta vs tors. theta energy: -15.677
Dist. restrs. and SS energy: 4.032 (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: 2
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -239.571364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.571364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.684527 (E_RNA)
where:
Base-Base interactions energy: -154.999
where: short stacking energy: -71.217
Base-Backbone interact. energy: -0.238
local terms energy: -84.453409
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -20.326
flat angles C4'-P-C4' energy: -18.851
flat angles P-C4'-P energy: -11.989
tors. eta vs tors. theta energy: -16.249
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -215.421169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.421169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.731038 (E_RNA)
where:
Base-Base interactions energy: -138.325
where: short stacking energy: -57.727
Base-Backbone interact. energy: -0.168
local terms energy: -77.741948
where:
bonds (distance) C4'-P energy: -16.740
bonds (distance) P-C4' energy: -19.253
flat angles C4'-P-C4' energy: -16.314
flat angles P-C4'-P energy: -11.926
tors. eta vs tors. theta energy: -13.508
Dist. restrs. and SS energy: 0.310 (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: 1
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -201.287017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.287017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.776101 (E_RNA)
where:
Base-Base interactions energy: -133.846
where: short stacking energy: -53.347
Base-Backbone interact. energy: -0.466
local terms energy: -68.602013
where:
bonds (distance) C4'-P energy: -15.560
bonds (distance) P-C4' energy: -14.059
flat angles C4'-P-C4' energy: -17.085
flat angles P-C4'-P energy: -9.159
tors. eta vs tors. theta energy: -12.740
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -180.439512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.439512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.010670 (E_RNA)
where:
Base-Base interactions energy: -118.915
where: short stacking energy: -45.066
Base-Backbone interact. energy: 0.372
local terms energy: -62.736562
where:
bonds (distance) C4'-P energy: -17.634
bonds (distance) P-C4' energy: -17.256
flat angles C4'-P-C4' energy: -13.829
flat angles P-C4'-P energy: -6.539
tors. eta vs tors. theta energy: -7.478
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -181.397114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.397114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.951492 (E_RNA)
where:
Base-Base interactions energy: -117.059
where: short stacking energy: -53.689
Base-Backbone interact. energy: 1.929
local terms energy: -67.082794
where:
bonds (distance) C4'-P energy: -14.866
bonds (distance) P-C4' energy: -16.698
flat angles C4'-P-C4' energy: -17.286
flat angles P-C4'-P energy: -9.187
tors. eta vs tors. theta energy: -9.045
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -192.508364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.508364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.808502 (E_RNA)
where:
Base-Base interactions energy: -131.314
where: short stacking energy: -45.925
Base-Backbone interact. energy: -1.144
local terms energy: -60.349699
where:
bonds (distance) C4'-P energy: -7.416
bonds (distance) P-C4' energy: -14.797
flat angles C4'-P-C4' energy: -15.737
flat angles P-C4'-P energy: -12.596
tors. eta vs tors. theta energy: -9.804
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: 7, replica: 5
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -135.133095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.133095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.879818 (E_RNA)
where:
Base-Base interactions energy: -94.823
where: short stacking energy: -31.211
Base-Backbone interact. energy: -0.645
local terms energy: -47.411595
where:
bonds (distance) C4'-P energy: -11.446
bonds (distance) P-C4' energy: -13.204
flat angles C4'-P-C4' energy: -11.888
flat angles P-C4'-P energy: -5.346
tors. eta vs tors. theta energy: -5.527
Dist. restrs. and SS energy: 7.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -120.362442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.362442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.102405 (E_RNA)
where:
Base-Base interactions energy: -79.001
where: short stacking energy: -25.740
Base-Backbone interact. energy: -0.099
local terms energy: -46.002371
where:
bonds (distance) C4'-P energy: -13.548
bonds (distance) P-C4' energy: -12.383
flat angles C4'-P-C4' energy: -15.011
flat angles P-C4'-P energy: -6.748
tors. eta vs tors. theta energy: 1.688
Dist. restrs. and SS energy: 4.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -223.656854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.656854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.901825 (E_RNA)
where:
Base-Base interactions energy: -142.890
where: short stacking energy: -64.951
Base-Backbone interact. energy: -0.100
local terms energy: -81.200405
where:
bonds (distance) C4'-P energy: -17.920
bonds (distance) P-C4' energy: -17.307
flat angles C4'-P-C4' energy: -18.029
flat angles P-C4'-P energy: -10.627
tors. eta vs tors. theta energy: -17.318
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -222.371943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.371943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.684539 (E_RNA)
where:
Base-Base interactions energy: -149.508
where: short stacking energy: -66.722
Base-Backbone interact. energy: -0.242
local terms energy: -73.192226
where:
bonds (distance) C4'-P energy: -10.181
bonds (distance) P-C4' energy: -18.267
flat angles C4'-P-C4' energy: -15.871
flat angles P-C4'-P energy: -12.179
tors. eta vs tors. theta energy: -16.694
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -192.174062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.174062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.721173 (E_RNA)
where:
Base-Base interactions energy: -128.163
where: short stacking energy: -43.364
Base-Backbone interact. energy: -1.122
local terms energy: -64.436308
where:
bonds (distance) C4'-P energy: -16.873
bonds (distance) P-C4' energy: -14.636
flat angles C4'-P-C4' energy: -15.800
flat angles P-C4'-P energy: -8.955
tors. eta vs tors. theta energy: -8.171
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: 4, replica: 1
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -201.236629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.236629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.413333 (E_RNA)
where:
Base-Base interactions energy: -134.492
where: short stacking energy: -58.860
Base-Backbone interact. energy: -0.360
local terms energy: -66.561840
where:
bonds (distance) C4'-P energy: -10.802
bonds (distance) P-C4' energy: -16.188
flat angles C4'-P-C4' energy: -15.769
flat angles P-C4'-P energy: -11.464
tors. eta vs tors. theta energy: -12.339
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -187.133981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.133981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.250308 (E_RNA)
where:
Base-Base interactions energy: -124.122
where: short stacking energy: -44.534
Base-Backbone interact. energy: -0.495
local terms energy: -62.632662
where:
bonds (distance) C4'-P energy: -5.624
bonds (distance) P-C4' energy: -15.892
flat angles C4'-P-C4' energy: -14.585
flat angles P-C4'-P energy: -11.758
tors. eta vs tors. theta energy: -14.774
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -193.863686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.863686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.145548 (E_RNA)
where:
Base-Base interactions energy: -121.608
where: short stacking energy: -46.764
Base-Backbone interact. energy: -0.645
local terms energy: -71.893121
where:
bonds (distance) C4'-P energy: -16.704
bonds (distance) P-C4' energy: -17.712
flat angles C4'-P-C4' energy: -10.863
flat angles P-C4'-P energy: -13.891
tors. eta vs tors. theta energy: -12.723
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: 7, replica: 5
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -122.510526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.510526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.140762 (E_RNA)
where:
Base-Base interactions energy: -75.946
where: short stacking energy: -30.212
Base-Backbone interact. energy: -0.593
local terms energy: -52.624717
where:
bonds (distance) C4'-P energy: -14.529
bonds (distance) P-C4' energy: -17.143
flat angles C4'-P-C4' energy: -14.689
flat angles P-C4'-P energy: -1.478
tors. eta vs tors. theta energy: -4.785
Dist. restrs. and SS energy: 6.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -110.270172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.270172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.986067 (E_RNA)
where:
Base-Base interactions energy: -75.014
where: short stacking energy: -27.452
Base-Backbone interact. energy: -0.598
local terms energy: -44.789378
where:
bonds (distance) C4'-P energy: -8.051
bonds (distance) P-C4' energy: -15.126
flat angles C4'-P-C4' energy: -10.937
flat angles P-C4'-P energy: -8.642
tors. eta vs tors. theta energy: -2.034
Dist. restrs. and SS energy: 8.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -219.859990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.859990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.076473 (E_RNA)
where:
Base-Base interactions energy: -138.173
where: short stacking energy: -59.525
Base-Backbone interact. energy: 0.602
local terms energy: -83.836201
where:
bonds (distance) C4'-P energy: -18.061
bonds (distance) P-C4' energy: -18.723
flat angles C4'-P-C4' energy: -19.336
flat angles P-C4'-P energy: -13.156
tors. eta vs tors. theta energy: -14.560
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -230.451098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.451098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.486438 (E_RNA)
where:
Base-Base interactions energy: -152.151
where: short stacking energy: -72.604
Base-Backbone interact. energy: -0.420
local terms energy: -77.915195
where:
bonds (distance) C4'-P energy: -16.488
bonds (distance) P-C4' energy: -15.500
flat angles C4'-P-C4' energy: -16.461
flat angles P-C4'-P energy: -10.238
tors. eta vs tors. theta energy: -19.228
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: 7
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -184.527816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.527816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.295747 (E_RNA)
where:
Base-Base interactions energy: -122.690
where: short stacking energy: -52.857
Base-Backbone interact. energy: -0.481
local terms energy: -65.426469
where:
bonds (distance) C4'-P energy: -14.202
bonds (distance) P-C4' energy: -17.994
flat angles C4'-P-C4' energy: -9.272
flat angles P-C4'-P energy: -14.142
tors. eta vs tors. theta energy: -9.816
Dist. restrs. and SS energy: 2.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -202.076888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.076888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.144331 (E_RNA)
where:
Base-Base interactions energy: -132.256
where: short stacking energy: -49.365
Base-Backbone interact. energy: -1.182
local terms energy: -68.705620
where:
bonds (distance) C4'-P energy: -12.095
bonds (distance) P-C4' energy: -17.751
flat angles C4'-P-C4' energy: -15.954
flat angles P-C4'-P energy: -12.689
tors. eta vs tors. theta energy: -10.217
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -191.883146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.883146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.287368 (E_RNA)
where:
Base-Base interactions energy: -131.734
where: short stacking energy: -53.961
Base-Backbone interact. energy: -0.421
local terms energy: -60.364769
where:
bonds (distance) C4'-P energy: -7.556
bonds (distance) P-C4' energy: -16.434
flat angles C4'-P-C4' energy: -15.317
flat angles P-C4'-P energy: -6.540
tors. eta vs tors. theta energy: -14.519
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -202.213009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.213009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.064839 (E_RNA)
where:
Base-Base interactions energy: -130.235
where: short stacking energy: -53.454
Base-Backbone interact. energy: -0.735
local terms energy: -72.095269
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -15.737
flat angles C4'-P-C4' energy: -16.849
flat angles P-C4'-P energy: -12.222
tors. eta vs tors. theta energy: -10.374
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: 5
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -135.568397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.568397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.202738 (E_RNA)
where:
Base-Base interactions energy: -84.009
where: short stacking energy: -34.592
Base-Backbone interact. energy: -0.972
local terms energy: -56.222474
where:
bonds (distance) C4'-P energy: -11.246
bonds (distance) P-C4' energy: -15.585
flat angles C4'-P-C4' energy: -9.688
flat angles P-C4'-P energy: -14.115
tors. eta vs tors. theta energy: -5.588
Dist. restrs. and SS energy: 5.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -119.595352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.595352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.873251 (E_RNA)
where:
Base-Base interactions energy: -87.709
where: short stacking energy: -34.723
Base-Backbone interact. energy: -0.815
local terms energy: -38.349327
where:
bonds (distance) C4'-P energy: -5.859
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -5.827
flat angles P-C4'-P energy: -8.561
tors. eta vs tors. theta energy: 0.026
Dist. restrs. and SS energy: 7.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -229.553930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.553930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.088478 (E_RNA)
where:
Base-Base interactions energy: -147.468
where: short stacking energy: -66.170
Base-Backbone interact. energy: -0.550
local terms energy: -82.405457
where:
bonds (distance) C4'-P energy: -15.311
bonds (distance) P-C4' energy: -18.530
flat angles C4'-P-C4' energy: -13.999
flat angles P-C4'-P energy: -14.346
tors. eta vs tors. theta energy: -20.219
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -222.446533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.446533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.517890 (E_RNA)
where:
Base-Base interactions energy: -141.978
where: short stacking energy: -61.027
Base-Backbone interact. energy: -0.086
local terms energy: -84.902787
where:
bonds (distance) C4'-P energy: -14.984
bonds (distance) P-C4' energy: -21.522
flat angles C4'-P-C4' energy: -17.093
flat angles P-C4'-P energy: -14.896
tors. eta vs tors. theta energy: -16.407
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.448 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -196.771303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.771303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.026600 (E_RNA)
where:
Base-Base interactions energy: -129.584
where: short stacking energy: -53.230
Base-Backbone interact. energy: 1.590
local terms energy: -69.032806
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -17.847
flat angles C4'-P-C4' energy: -14.259
flat angles P-C4'-P energy: -8.354
tors. eta vs tors. theta energy: -12.094
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -164.988581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.988581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.815274 (E_RNA)
where:
Base-Base interactions energy: -106.817
where: short stacking energy: -45.798
Base-Backbone interact. energy: -0.516
local terms energy: -60.676439
where:
bonds (distance) C4'-P energy: -18.321
bonds (distance) P-C4' energy: -17.874
flat angles C4'-P-C4' energy: -12.417
flat angles P-C4'-P energy: -6.176
tors. eta vs tors. theta energy: -5.888
Dist. restrs. and SS energy: 2.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -193.283868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.283868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.175425 (E_RNA)
where:
Base-Base interactions energy: -119.350
where: short stacking energy: -47.519
Base-Backbone interact. energy: -1.894
local terms energy: -72.930506
where:
bonds (distance) C4'-P energy: -11.337
bonds (distance) P-C4' energy: -16.229
flat angles C4'-P-C4' energy: -17.609
flat angles P-C4'-P energy: -11.837
tors. eta vs tors. theta energy: -15.918
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -199.528263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.528263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.010164 (E_RNA)
where:
Base-Base interactions energy: -133.671
where: short stacking energy: -49.957
Base-Backbone interact. energy: -0.368
local terms energy: -66.996716
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -14.561
flat angles C4'-P-C4' energy: -16.783
flat angles P-C4'-P energy: -9.614
tors. eta vs tors. theta energy: -9.803
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -135.828351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.828351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.719264 (E_RNA)
where:
Base-Base interactions energy: -87.128
where: short stacking energy: -36.186
Base-Backbone interact. energy: -0.358
local terms energy: -54.233198
where:
bonds (distance) C4'-P energy: -18.226
bonds (distance) P-C4' energy: -10.222
flat angles C4'-P-C4' energy: -10.755
flat angles P-C4'-P energy: -4.232
tors. eta vs tors. theta energy: -10.799
Dist. restrs. and SS energy: 5.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -139.694670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.694670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.708357 (E_RNA)
where:
Base-Base interactions energy: -100.847
where: short stacking energy: -38.706
Base-Backbone interact. energy: -0.379
local terms energy: -42.482283
where:
bonds (distance) C4'-P energy: -10.691
bonds (distance) P-C4' energy: -10.820
flat angles C4'-P-C4' energy: -2.847
flat angles P-C4'-P energy: -10.701
tors. eta vs tors. theta energy: -7.423
Dist. restrs. and SS energy: 4.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -221.294050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.294050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.096728 (E_RNA)
where:
Base-Base interactions energy: -147.983
where: short stacking energy: -63.708
Base-Backbone interact. energy: -0.605
local terms energy: -73.508688
where:
bonds (distance) C4'-P energy: -16.370
bonds (distance) P-C4' energy: -18.037
flat angles C4'-P-C4' energy: -10.882
flat angles P-C4'-P energy: -12.994
tors. eta vs tors. theta energy: -15.226
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -214.823318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.823318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.581962 (E_RNA)
where:
Base-Base interactions energy: -138.046
where: short stacking energy: -62.061
Base-Backbone interact. energy: -0.306
local terms energy: -82.038840
where:
bonds (distance) C4'-P energy: -18.301
bonds (distance) P-C4' energy: -18.166
flat angles C4'-P-C4' energy: -16.955
flat angles P-C4'-P energy: -11.872
tors. eta vs tors. theta energy: -16.746
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.809 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -206.954185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.954185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.194727 (E_RNA)
where:
Base-Base interactions energy: -137.437
where: short stacking energy: -56.210
Base-Backbone interact. energy: -1.364
local terms energy: -68.393811
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -17.634
flat angles C4'-P-C4' energy: -10.668
flat angles P-C4'-P energy: -12.101
tors. eta vs tors. theta energy: -11.830
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: 8
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -196.525676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.525676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.146246 (E_RNA)
where:
Base-Base interactions energy: -132.743
where: short stacking energy: -54.392
Base-Backbone interact. energy: -0.541
local terms energy: -63.862513
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -14.345
flat angles C4'-P-C4' energy: -10.094
flat angles P-C4'-P energy: -8.811
tors. eta vs tors. theta energy: -14.225
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -171.081053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.081053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.489398 (E_RNA)
where:
Base-Base interactions energy: -108.741
where: short stacking energy: -43.617
Base-Backbone interact. energy: 0.233
local terms energy: -65.985298
where:
bonds (distance) C4'-P energy: -15.842
bonds (distance) P-C4' energy: -17.597
flat angles C4'-P-C4' energy: -14.200
flat angles P-C4'-P energy: -10.172
tors. eta vs tors. theta energy: -8.174
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -165.505648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.505648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.098278 (E_RNA)
where:
Base-Base interactions energy: -107.209
where: short stacking energy: -36.311
Base-Backbone interact. energy: 2.395
local terms energy: -61.284524
where:
bonds (distance) C4'-P energy: -14.473
bonds (distance) P-C4' energy: -15.951
flat angles C4'-P-C4' energy: -11.173
flat angles P-C4'-P energy: -8.613
tors. eta vs tors. theta energy: -11.073
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: 7, replica: 1
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -183.191829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.191829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.614535 (E_RNA)
where:
Base-Base interactions energy: -126.270
where: short stacking energy: -48.753
Base-Backbone interact. energy: -0.435
local terms energy: -56.910007
where:
bonds (distance) C4'-P energy: -14.661
bonds (distance) P-C4' energy: -14.110
flat angles C4'-P-C4' energy: -4.833
flat angles P-C4'-P energy: -11.968
tors. eta vs tors. theta energy: -11.338
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: 8, replica: 5
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -137.339504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.339504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.669641 (E_RNA)
where:
Base-Base interactions energy: -100.389
where: short stacking energy: -35.733
Base-Backbone interact. energy: -0.801
local terms energy: -42.479798
where:
bonds (distance) C4'-P energy: -8.870
bonds (distance) P-C4' energy: -12.303
flat angles C4'-P-C4' energy: -6.497
flat angles P-C4'-P energy: -7.283
tors. eta vs tors. theta energy: -7.527
Dist. restrs. and SS energy: 6.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -228.481796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.481796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.504071 (E_RNA)
where:
Base-Base interactions energy: -150.364
where: short stacking energy: -64.537
Base-Backbone interact. energy: 1.168
local terms energy: -81.133030
where:
bonds (distance) C4'-P energy: -10.881
bonds (distance) P-C4' energy: -20.014
flat angles C4'-P-C4' energy: -19.435
flat angles P-C4'-P energy: -12.366
tors. eta vs tors. theta energy: -18.437
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -217.698632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.698632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.995403 (E_RNA)
where:
Base-Base interactions energy: -133.504
where: short stacking energy: -58.477
Base-Backbone interact. energy: -0.031
local terms energy: -85.857693
where:
bonds (distance) C4'-P energy: -17.300
bonds (distance) P-C4' energy: -15.142
flat angles C4'-P-C4' energy: -19.675
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -16.897
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -209.563741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.563741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.955645 (E_RNA)
where:
Base-Base interactions energy: -135.987
where: short stacking energy: -56.862
Base-Backbone interact. energy: -0.166
local terms energy: -73.802016
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -18.284
flat angles P-C4'-P energy: -6.733
tors. eta vs tors. theta energy: -12.693
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: 480
Temperature: 1.092857
Total energy: -201.100353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.100353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.207511 (E_RNA)
where:
Base-Base interactions energy: -131.146
where: short stacking energy: -55.010
Base-Backbone interact. energy: -0.632
local terms energy: -69.429698
where:
bonds (distance) C4'-P energy: -15.647
bonds (distance) P-C4' energy: -15.755
flat angles C4'-P-C4' energy: -16.294
flat angles P-C4'-P energy: -8.700
tors. eta vs tors. theta energy: -13.034
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: 5, replica: 7
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -168.017251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.017251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.358476 (E_RNA)
where:
Base-Base interactions energy: -105.316
where: short stacking energy: -45.923
Base-Backbone interact. energy: -1.116
local terms energy: -65.931353
where:
bonds (distance) C4'-P energy: -14.745
bonds (distance) P-C4' energy: -17.053
flat angles C4'-P-C4' energy: -13.908
flat angles P-C4'-P energy: -11.790
tors. eta vs tors. theta energy: -8.436
Dist. restrs. and SS energy: 3.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -175.518462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.518462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.914761 (E_RNA)
where:
Base-Base interactions energy: -116.399
where: short stacking energy: -47.707
Base-Backbone interact. energy: -0.422
local terms energy: -59.094123
where:
bonds (distance) C4'-P energy: -9.274
bonds (distance) P-C4' energy: -17.294
flat angles C4'-P-C4' energy: -13.642
flat angles P-C4'-P energy: -9.079
tors. eta vs tors. theta energy: -9.805
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: 1
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -175.540815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.540815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.885639 (E_RNA)
where:
Base-Base interactions energy: -122.633
where: short stacking energy: -45.981
Base-Backbone interact. energy: -0.341
local terms energy: -52.910905
where:
bonds (distance) C4'-P energy: -14.310
bonds (distance) P-C4' energy: -12.215
flat angles C4'-P-C4' energy: -5.188
flat angles P-C4'-P energy: -9.914
tors. eta vs tors. theta energy: -11.284
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: 5
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -117.491743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.491743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.319111 (E_RNA)
where:
Base-Base interactions energy: -80.448
where: short stacking energy: -27.375
Base-Backbone interact. energy: -0.462
local terms energy: -40.495015
where:
bonds (distance) C4'-P energy: -6.809
bonds (distance) P-C4' energy: -12.030
flat angles C4'-P-C4' energy: -8.108
flat angles P-C4'-P energy: -4.371
tors. eta vs tors. theta energy: -9.177
Dist. restrs. and SS energy: 3.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -235.735143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.735143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.956427 (E_RNA)
where:
Base-Base interactions energy: -153.298
where: short stacking energy: -65.102
Base-Backbone interact. energy: -0.379
local terms energy: -84.593946
where:
bonds (distance) C4'-P energy: -19.424
bonds (distance) P-C4' energy: -17.479
flat angles C4'-P-C4' energy: -15.907
flat angles P-C4'-P energy: -13.939
tors. eta vs tors. theta energy: -17.844
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -220.453014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.453014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.537686 (E_RNA)
where:
Base-Base interactions energy: -144.948
where: short stacking energy: -63.042
Base-Backbone interact. energy: -0.062
local terms energy: -76.025560
where:
bonds (distance) C4'-P energy: -14.451
bonds (distance) P-C4' energy: -19.135
flat angles C4'-P-C4' energy: -12.293
flat angles P-C4'-P energy: -13.479
tors. eta vs tors. theta energy: -16.667
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -205.677974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.677974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.071921 (E_RNA)
where:
Base-Base interactions energy: -131.865
where: short stacking energy: -50.058
Base-Backbone interact. energy: 1.061
local terms energy: -75.267933
where:
bonds (distance) C4'-P energy: -16.464
bonds (distance) P-C4' energy: -19.030
flat angles C4'-P-C4' energy: -13.595
flat angles P-C4'-P energy: -11.468
tors. eta vs tors. theta energy: -14.710
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: 8
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -207.977798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.977798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.800798 (E_RNA)
where:
Base-Base interactions energy: -136.399
where: short stacking energy: -53.582
Base-Backbone interact. energy: -0.656
local terms energy: -71.745019
where:
bonds (distance) C4'-P energy: -17.878
bonds (distance) P-C4' energy: -13.341
flat angles C4'-P-C4' energy: -16.266
flat angles P-C4'-P energy: -11.044
tors. eta vs tors. theta energy: -13.216
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -156.334559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.334559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.254591 (E_RNA)
where:
Base-Base interactions energy: -93.141
where: short stacking energy: -32.193
Base-Backbone interact. energy: -1.057
local terms energy: -66.057160
where:
bonds (distance) C4'-P energy: -18.043
bonds (distance) P-C4' energy: -12.427
flat angles C4'-P-C4' energy: -15.349
flat angles P-C4'-P energy: -8.673
tors. eta vs tors. theta energy: -11.565
Dist. restrs. and SS energy: 3.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -181.958713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.958713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.040781 (E_RNA)
where:
Base-Base interactions energy: -113.390
where: short stacking energy: -44.905
Base-Backbone interact. energy: -0.600
local terms energy: -69.051065
where:
bonds (distance) C4'-P energy: -15.004
bonds (distance) P-C4' energy: -16.151
flat angles C4'-P-C4' energy: -12.497
flat angles P-C4'-P energy: -13.024
tors. eta vs tors. theta energy: -12.376
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -155.026980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.026980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.004742 (E_RNA)
where:
Base-Base interactions energy: -103.530
where: short stacking energy: -35.629
Base-Backbone interact. energy: -0.716
local terms energy: -55.759299
where:
bonds (distance) C4'-P energy: -11.205
bonds (distance) P-C4' energy: -17.932
flat angles C4'-P-C4' energy: -11.885
flat angles P-C4'-P energy: -5.064
tors. eta vs tors. theta energy: -9.674
Dist. restrs. and SS energy: 4.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -112.342156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.342156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.087594 (E_RNA)
where:
Base-Base interactions energy: -74.011
where: short stacking energy: -23.988
Base-Backbone interact. energy: -0.747
local terms energy: -42.719415
where:
bonds (distance) C4'-P energy: -11.985
bonds (distance) P-C4' energy: -15.306
flat angles C4'-P-C4' energy: -5.552
flat angles P-C4'-P energy: -5.405
tors. eta vs tors. theta energy: -4.471
Dist. restrs. and SS energy: 2.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -233.112197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.112197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.412990 (E_RNA)
where:
Base-Base interactions energy: -152.026
where: short stacking energy: -63.566
Base-Backbone interact. energy: -0.338
local terms energy: -83.362971
where:
bonds (distance) C4'-P energy: -15.512
bonds (distance) P-C4' energy: -17.684
flat angles C4'-P-C4' energy: -17.238
flat angles P-C4'-P energy: -15.178
tors. eta vs tors. theta energy: -17.752
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -229.261615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.261615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.339457 (E_RNA)
where:
Base-Base interactions energy: -152.155
where: short stacking energy: -66.028
Base-Backbone interact. energy: -0.036
local terms energy: -77.245452
where:
bonds (distance) C4'-P energy: -16.260
bonds (distance) P-C4' energy: -18.320
flat angles C4'-P-C4' energy: -15.613
flat angles P-C4'-P energy: -10.543
tors. eta vs tors. theta energy: -16.509
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -220.229355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.229355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.309491 (E_RNA)
where:
Base-Base interactions energy: -141.388
where: short stacking energy: -61.759
Base-Backbone interact. energy: -0.669
local terms energy: -78.313459
where:
bonds (distance) C4'-P energy: -17.751
bonds (distance) P-C4' energy: -16.643
flat angles C4'-P-C4' energy: -16.568
flat angles P-C4'-P energy: -11.723
tors. eta vs tors. theta energy: -15.627
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -200.380371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.380371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.670446 (E_RNA)
where:
Base-Base interactions energy: -132.021
where: short stacking energy: -56.486
Base-Backbone interact. energy: -0.728
local terms energy: -67.920810
where:
bonds (distance) C4'-P energy: -13.950
bonds (distance) P-C4' energy: -17.011
flat angles C4'-P-C4' energy: -15.893
flat angles P-C4'-P energy: -11.792
tors. eta vs tors. theta energy: -9.275
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: 1
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -185.079980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.079980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.326766 (E_RNA)
where:
Base-Base interactions energy: -126.660
where: short stacking energy: -50.211
Base-Backbone interact. energy: -0.141
local terms energy: -60.952327
where:
bonds (distance) C4'-P energy: -11.449
bonds (distance) P-C4' energy: -12.522
flat angles C4'-P-C4' energy: -12.207
flat angles P-C4'-P energy: -11.122
tors. eta vs tors. theta energy: -13.651
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -169.483299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.483299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.844769 (E_RNA)
where:
Base-Base interactions energy: -109.726
where: short stacking energy: -40.879
Base-Backbone interact. energy: -0.380
local terms energy: -60.738706
where:
bonds (distance) C4'-P energy: -13.453
bonds (distance) P-C4' energy: -13.230
flat angles C4'-P-C4' energy: -15.747
flat angles P-C4'-P energy: -12.208
tors. eta vs tors. theta energy: -6.100
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: 7, replica: 3
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -160.565685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.565685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.366807 (E_RNA)
where:
Base-Base interactions energy: -97.669
where: short stacking energy: -36.000
Base-Backbone interact. energy: -0.281
local terms energy: -64.416628
where:
bonds (distance) C4'-P energy: -13.026
bonds (distance) P-C4' energy: -16.275
flat angles C4'-P-C4' energy: -13.845
flat angles P-C4'-P energy: -8.844
tors. eta vs tors. theta energy: -12.426
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -112.820268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.820268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.189388 (E_RNA)
where:
Base-Base interactions energy: -74.555
where: short stacking energy: -29.214
Base-Backbone interact. energy: -0.349
local terms energy: -48.285876
where:
bonds (distance) C4'-P energy: -10.217
bonds (distance) P-C4' energy: -13.950
flat angles C4'-P-C4' energy: -13.359
flat angles P-C4'-P energy: -0.648
tors. eta vs tors. theta energy: -10.113
Dist. restrs. and SS energy: 10.369 (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: 2
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -228.476832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.476832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.860049 (E_RNA)
where:
Base-Base interactions energy: -155.825
where: short stacking energy: -64.847
Base-Backbone interact. energy: -0.479
local terms energy: -75.419857
where:
bonds (distance) C4'-P energy: -17.970
bonds (distance) P-C4' energy: -11.260
flat angles C4'-P-C4' energy: -13.855
flat angles P-C4'-P energy: -14.108
tors. eta vs tors. theta energy: -18.226
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -231.147456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.147456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.337377 (E_RNA)
where:
Base-Base interactions energy: -152.470
where: short stacking energy: -71.395
Base-Backbone interact. energy: -0.020
local terms energy: -79.212780
where:
bonds (distance) C4'-P energy: -13.986
bonds (distance) P-C4' energy: -19.391
flat angles C4'-P-C4' energy: -20.237
flat angles P-C4'-P energy: -7.670
tors. eta vs tors. theta energy: -17.929
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -215.653965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.653965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.782802 (E_RNA)
where:
Base-Base interactions energy: -146.487
where: short stacking energy: -53.132
Base-Backbone interact. energy: -0.605
local terms energy: -69.196029
where:
bonds (distance) C4'-P energy: -12.616
bonds (distance) P-C4' energy: -15.781
flat angles C4'-P-C4' energy: -16.720
flat angles P-C4'-P energy: -8.384
tors. eta vs tors. theta energy: -15.695
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -184.788072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.788072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.994886 (E_RNA)
where:
Base-Base interactions energy: -119.425
where: short stacking energy: -38.311
Base-Backbone interact. energy: -0.449
local terms energy: -68.120905
where:
bonds (distance) C4'-P energy: -16.724
bonds (distance) P-C4' energy: -15.228
flat angles C4'-P-C4' energy: -14.846
flat angles P-C4'-P energy: -11.094
tors. eta vs tors. theta energy: -10.229
Dist. restrs. and SS energy: 3.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -187.895993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.895993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.959281 (E_RNA)
where:
Base-Base interactions energy: -125.807
where: short stacking energy: -48.047
Base-Backbone interact. energy: -0.603
local terms energy: -62.548628
where:
bonds (distance) C4'-P energy: -11.218
bonds (distance) P-C4' energy: -16.097
flat angles C4'-P-C4' energy: -15.123
flat angles P-C4'-P energy: -7.038
tors. eta vs tors. theta energy: -13.072
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -170.835302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.835302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.545548 (E_RNA)
where:
Base-Base interactions energy: -112.859
where: short stacking energy: -40.667
Base-Backbone interact. energy: 0.228
local terms energy: -59.914992
where:
bonds (distance) C4'-P energy: -12.050
bonds (distance) P-C4' energy: -16.646
flat angles C4'-P-C4' energy: -14.611
flat angles P-C4'-P energy: -10.829
tors. eta vs tors. theta energy: -5.779
Dist. restrs. and SS energy: 1.710 (S_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: 483
Temperature: 1.285714
Total energy: -159.468298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.468298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.962562 (E_RNA)
where:
Base-Base interactions energy: -112.198
where: short stacking energy: -47.349
Base-Backbone interact. energy: -0.961
local terms energy: -47.803781
where:
bonds (distance) C4'-P energy: -10.162
bonds (distance) P-C4' energy: -9.478
flat angles C4'-P-C4' energy: -4.299
flat angles P-C4'-P energy: -9.368
tors. eta vs tors. theta energy: -14.497
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -114.359353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.359353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.235530 (E_RNA)
where:
Base-Base interactions energy: -68.792
where: short stacking energy: -32.482
Base-Backbone interact. energy: -1.138
local terms energy: -48.305954
where:
bonds (distance) C4'-P energy: -7.012
bonds (distance) P-C4' energy: -17.150
flat angles C4'-P-C4' energy: -10.080
flat angles P-C4'-P energy: -6.865
tors. eta vs tors. theta energy: -7.199
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: 4
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -226.292711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.292711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.324884 (E_RNA)
where:
Base-Base interactions energy: -145.247
where: short stacking energy: -60.992
Base-Backbone interact. energy: -0.020
local terms energy: -82.366235
where:
bonds (distance) C4'-P energy: -18.421
bonds (distance) P-C4' energy: -15.299
flat angles C4'-P-C4' energy: -16.829
flat angles P-C4'-P energy: -15.455
tors. eta vs tors. theta energy: -16.362
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -228.136704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.136704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.237332 (E_RNA)
where:
Base-Base interactions energy: -151.443
where: short stacking energy: -65.142
Base-Backbone interact. energy: -0.533
local terms energy: -76.938610
where:
bonds (distance) C4'-P energy: -16.591
bonds (distance) P-C4' energy: -13.141
flat angles C4'-P-C4' energy: -16.062
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -18.684
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -200.190461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.190461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.310383 (E_RNA)
where:
Base-Base interactions energy: -129.676
where: short stacking energy: -46.649
Base-Backbone interact. energy: -0.564
local terms energy: -70.509334
where:
bonds (distance) C4'-P energy: -18.909
bonds (distance) P-C4' energy: -16.259
flat angles C4'-P-C4' energy: -9.849
flat angles P-C4'-P energy: -13.887
tors. eta vs tors. theta energy: -11.606
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -201.597732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.597732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.741391 (E_RNA)
where:
Base-Base interactions energy: -132.721
where: short stacking energy: -54.308
Base-Backbone interact. energy: -0.061
local terms energy: -68.958636
where:
bonds (distance) C4'-P energy: -14.926
bonds (distance) P-C4' energy: -15.357
flat angles C4'-P-C4' energy: -13.386
flat angles P-C4'-P energy: -12.967
tors. eta vs tors. theta energy: -12.322
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -192.304615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.304615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.676577 (E_RNA)
where:
Base-Base interactions energy: -126.692
where: short stacking energy: -51.452
Base-Backbone interact. energy: 0.056
local terms energy: -67.368439
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -15.028
flat angles C4'-P-C4' energy: -17.561
flat angles P-C4'-P energy: -7.351
tors. eta vs tors. theta energy: -10.328
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -155.467315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.467315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.661524 (E_RNA)
where:
Base-Base interactions energy: -111.062
where: short stacking energy: -39.982
Base-Backbone interact. energy: -0.951
local terms energy: -47.261646
where:
bonds (distance) C4'-P energy: -14.980
bonds (distance) P-C4' energy: -17.450
flat angles C4'-P-C4' energy: -4.503
flat angles P-C4'-P energy: -4.559
tors. eta vs tors. theta energy: -5.770
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -168.934323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.934323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.800142 (E_RNA)
where:
Base-Base interactions energy: -119.911
where: short stacking energy: -40.571
Base-Backbone interact. energy: -0.912
local terms energy: -48.976700
where:
bonds (distance) C4'-P energy: -13.015
bonds (distance) P-C4' energy: -9.594
flat angles C4'-P-C4' energy: -15.234
flat angles P-C4'-P energy: -5.053
tors. eta vs tors. theta energy: -6.082
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: 8, replica: 5
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -97.254557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.254557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.522278 (E_RNA)
where:
Base-Base interactions energy: -59.154
where: short stacking energy: -23.495
Base-Backbone interact. energy: -0.932
local terms energy: -47.956359
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -11.640
flat angles C4'-P-C4' energy: -8.454
flat angles P-C4'-P energy: -9.569
tors. eta vs tors. theta energy: -2.791
Dist. restrs. and SS energy: 10.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -224.503192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.503192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.903226 (E_RNA)
where:
Base-Base interactions energy: -142.014
where: short stacking energy: -62.365
Base-Backbone interact. energy: 0.162
local terms energy: -83.609058
where:
bonds (distance) C4'-P energy: -18.504
bonds (distance) P-C4' energy: -17.010
flat angles C4'-P-C4' energy: -17.725
flat angles P-C4'-P energy: -13.294
tors. eta vs tors. theta energy: -17.076
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -220.943609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.943609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.306770 (E_RNA)
where:
Base-Base interactions energy: -145.016
where: short stacking energy: -61.620
Base-Backbone interact. energy: 0.023
local terms energy: -76.318420
where:
bonds (distance) C4'-P energy: -17.759
bonds (distance) P-C4' energy: -14.975
flat angles C4'-P-C4' energy: -17.819
flat angles P-C4'-P energy: -10.158
tors. eta vs tors. theta energy: -15.607
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -228.563613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.563613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.881361 (E_RNA)
where:
Base-Base interactions energy: -151.299
where: short stacking energy: -62.946
Base-Backbone interact. energy: -0.519
local terms energy: -78.723870
where:
bonds (distance) C4'-P energy: -13.430
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -16.843
flat angles P-C4'-P energy: -11.772
tors. eta vs tors. theta energy: -19.368
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -189.120996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.120996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.448899 (E_RNA)
where:
Base-Base interactions energy: -119.578
where: short stacking energy: -43.530
Base-Backbone interact. energy: -0.516
local terms energy: -69.354917
where:
bonds (distance) C4'-P energy: -13.961
bonds (distance) P-C4' energy: -19.202
flat angles C4'-P-C4' energy: -17.701
flat angles P-C4'-P energy: -9.047
tors. eta vs tors. theta energy: -9.444
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -194.902421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.902421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.374062 (E_RNA)
where:
Base-Base interactions energy: -128.752
where: short stacking energy: -46.942
Base-Backbone interact. energy: -0.057
local terms energy: -67.542978
where:
bonds (distance) C4'-P energy: -9.248
bonds (distance) P-C4' energy: -17.318
flat angles C4'-P-C4' energy: -17.161
flat angles P-C4'-P energy: -11.606
tors. eta vs tors. theta energy: -12.210
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -192.363309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.363309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.790802 (E_RNA)
where:
Base-Base interactions energy: -118.347
where: short stacking energy: -45.084
Base-Backbone interact. energy: -0.103
local terms energy: -74.341314
where:
bonds (distance) C4'-P energy: -11.494
bonds (distance) P-C4' energy: -16.984
flat angles C4'-P-C4' energy: -18.169
flat angles P-C4'-P energy: -11.646
tors. eta vs tors. theta energy: -16.048
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: 7, replica: 7
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -148.470315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.470315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.591506 (E_RNA)
where:
Base-Base interactions energy: -100.237
where: short stacking energy: -33.155
Base-Backbone interact. energy: -0.882
local terms energy: -49.900923
where:
bonds (distance) C4'-P energy: -10.712
bonds (distance) P-C4' energy: -10.573
flat angles C4'-P-C4' energy: -17.721
flat angles P-C4'-P energy: -5.013
tors. eta vs tors. theta energy: -5.883
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -76.872755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.872755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.918301 (E_RNA)
where:
Base-Base interactions energy: -42.929
where: short stacking energy: -14.562
Base-Backbone interact. energy: -1.383
local terms energy: -45.297804
where:
bonds (distance) C4'-P energy: -12.036
bonds (distance) P-C4' energy: -20.451
flat angles C4'-P-C4' energy: -7.454
flat angles P-C4'-P energy: -5.582
tors. eta vs tors. theta energy: 0.226
Dist. restrs. and SS energy: 11.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -220.294616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.294616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.464003 (E_RNA)
where:
Base-Base interactions energy: -144.186
where: short stacking energy: -60.338
Base-Backbone interact. energy: -0.112
local terms energy: -76.592838
where:
bonds (distance) C4'-P energy: -15.258
bonds (distance) P-C4' energy: -14.804
flat angles C4'-P-C4' energy: -18.784
flat angles P-C4'-P energy: -12.920
tors. eta vs tors. theta energy: -14.826
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -215.226381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.226381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.449375 (E_RNA)
where:
Base-Base interactions energy: -139.870
where: short stacking energy: -50.797
Base-Backbone interact. energy: -0.707
local terms energy: -74.872731
where:
bonds (distance) C4'-P energy: -17.558
bonds (distance) P-C4' energy: -14.908
flat angles C4'-P-C4' energy: -15.676
flat angles P-C4'-P energy: -12.614
tors. eta vs tors. theta energy: -14.117
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: 2
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -218.541383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.541383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.838671 (E_RNA)
where:
Base-Base interactions energy: -144.474
where: short stacking energy: -63.960
Base-Backbone interact. energy: 0.996
local terms energy: -78.631082
where:
bonds (distance) C4'-P energy: -12.471
bonds (distance) P-C4' energy: -20.667
flat angles C4'-P-C4' energy: -14.806
flat angles P-C4'-P energy: -11.484
tors. eta vs tors. theta energy: -19.203
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.270 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -192.932035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.932035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.490291 (E_RNA)
where:
Base-Base interactions energy: -121.758
where: short stacking energy: -47.240
Base-Backbone interact. energy: -0.466
local terms energy: -71.266157
where:
bonds (distance) C4'-P energy: -15.248
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -15.063
flat angles P-C4'-P energy: -11.588
tors. eta vs tors. theta energy: -12.479
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: 5, replica: 1
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -196.479287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.479287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.609928 (E_RNA)
where:
Base-Base interactions energy: -135.970
where: short stacking energy: -55.196
Base-Backbone interact. energy: -0.101
local terms energy: -61.478836
where:
bonds (distance) C4'-P energy: -9.472
bonds (distance) P-C4' energy: -14.920
flat angles C4'-P-C4' energy: -14.057
flat angles P-C4'-P energy: -12.242
tors. eta vs tors. theta energy: -10.787
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -185.532028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.532028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.803318 (E_RNA)
where:
Base-Base interactions energy: -114.924
where: short stacking energy: -49.537
Base-Backbone interact. energy: -0.659
local terms energy: -70.220280
where:
bonds (distance) C4'-P energy: -13.188
bonds (distance) P-C4' energy: -14.925
flat angles C4'-P-C4' energy: -17.771
flat angles P-C4'-P energy: -11.457
tors. eta vs tors. theta energy: -12.878
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -157.187461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.187461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.289330 (E_RNA)
where:
Base-Base interactions energy: -107.194
where: short stacking energy: -33.985
Base-Backbone interact. energy: -0.930
local terms energy: -51.164929
where:
bonds (distance) C4'-P energy: -10.459
bonds (distance) P-C4' energy: -11.770
flat angles C4'-P-C4' energy: -15.183
flat angles P-C4'-P energy: -6.170
tors. eta vs tors. theta energy: -7.583
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -152.744446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.744446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.355150 (E_RNA)
where:
Base-Base interactions energy: -98.325
where: short stacking energy: -27.399
Base-Backbone interact. energy: -0.468
local terms energy: -54.683189
where:
bonds (distance) C4'-P energy: -9.349
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -14.556
flat angles P-C4'-P energy: -8.408
tors. eta vs tors. theta energy: -3.940
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -228.122607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.122607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.341143 (E_RNA)
where:
Base-Base interactions energy: -148.090
where: short stacking energy: -64.470
Base-Backbone interact. energy: -0.191
local terms energy: -81.903280
where:
bonds (distance) C4'-P energy: -19.674
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -15.444
flat angles P-C4'-P energy: -12.785
tors. eta vs tors. theta energy: -16.743
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -212.687831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.687831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.824204 (E_RNA)
where:
Base-Base interactions energy: -141.073
where: short stacking energy: -58.374
Base-Backbone interact. energy: -0.840
local terms energy: -72.413688
where:
bonds (distance) C4'-P energy: -14.912
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -13.043
flat angles P-C4'-P energy: -8.458
tors. eta vs tors. theta energy: -18.214
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -209.407833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.407833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.349399 (E_RNA)
where:
Base-Base interactions energy: -139.075
where: short stacking energy: -57.426
Base-Backbone interact. energy: -0.801
local terms energy: -70.473344
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -20.803
flat angles C4'-P-C4' energy: -14.031
flat angles P-C4'-P energy: -10.398
tors. eta vs tors. theta energy: -9.894
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: 6
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -201.967928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.967928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.072299 (E_RNA)
where:
Base-Base interactions energy: -135.339
where: short stacking energy: -49.006
Base-Backbone interact. energy: -0.460
local terms energy: -66.273794
where:
bonds (distance) C4'-P energy: -15.073
bonds (distance) P-C4' energy: -15.875
flat angles C4'-P-C4' energy: -13.534
flat angles P-C4'-P energy: -12.236
tors. eta vs tors. theta energy: -9.556
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -194.925492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.925492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.059642 (E_RNA)
where:
Base-Base interactions energy: -128.184
where: short stacking energy: -53.928
Base-Backbone interact. energy: -0.219
local terms energy: -68.172168
where:
bonds (distance) C4'-P energy: -5.715
bonds (distance) P-C4' energy: -16.176
flat angles C4'-P-C4' energy: -21.000
flat angles P-C4'-P energy: -11.293
tors. eta vs tors. theta energy: -13.989
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -171.816060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.816060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.649289 (E_RNA)
where:
Base-Base interactions energy: -122.574
where: short stacking energy: -38.302
Base-Backbone interact. energy: -0.587
local terms energy: -49.487896
where:
bonds (distance) C4'-P energy: -10.605
bonds (distance) P-C4' energy: -14.973
flat angles C4'-P-C4' energy: -3.280
flat angles P-C4'-P energy: -11.255
tors. eta vs tors. theta energy: -9.375
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -184.956532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.956532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.000619 (E_RNA)
where:
Base-Base interactions energy: -124.239
where: short stacking energy: -40.905
Base-Backbone interact. energy: -1.026
local terms energy: -59.735865
where:
bonds (distance) C4'-P energy: -13.093
bonds (distance) P-C4' energy: -12.619
flat angles C4'-P-C4' energy: -16.457
flat angles P-C4'-P energy: -6.896
tors. eta vs tors. theta energy: -10.671
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: 8, replica: 5
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -99.051510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.051510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.440461 (E_RNA)
where:
Base-Base interactions energy: -48.494
where: short stacking energy: -13.331
Base-Backbone interact. energy: -0.566
local terms energy: -55.380066
where:
bonds (distance) C4'-P energy: -18.677
bonds (distance) P-C4' energy: -18.826
flat angles C4'-P-C4' energy: -13.973
flat angles P-C4'-P energy: -5.067
tors. eta vs tors. theta energy: 1.163
Dist. restrs. and SS energy: 5.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -230.959617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.959617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.218972 (E_RNA)
where:
Base-Base interactions energy: -153.388
where: short stacking energy: -67.566
Base-Backbone interact. energy: -0.367
local terms energy: -79.649556
where:
bonds (distance) C4'-P energy: -15.155
bonds (distance) P-C4' energy: -21.296
flat angles C4'-P-C4' energy: -14.030
flat angles P-C4'-P energy: -11.228
tors. eta vs tors. theta energy: -17.939
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -214.352568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.352568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.824107 (E_RNA)
where:
Base-Base interactions energy: -133.650
where: short stacking energy: -54.108
Base-Backbone interact. energy: -0.185
local terms energy: -80.989177
where:
bonds (distance) C4'-P energy: -17.345
bonds (distance) P-C4' energy: -13.913
flat angles C4'-P-C4' energy: -16.143
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -17.331
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -216.411408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.411408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.859468 (E_RNA)
where:
Base-Base interactions energy: -149.309
where: short stacking energy: -61.706
Base-Backbone interact. energy: -0.669
local terms energy: -66.881401
where:
bonds (distance) C4'-P energy: -13.002
bonds (distance) P-C4' energy: -13.808
flat angles C4'-P-C4' energy: -16.346
flat angles P-C4'-P energy: -10.480
tors. eta vs tors. theta energy: -13.245
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: 4, replica: 6
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -195.598433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.598433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.650129 (E_RNA)
where:
Base-Base interactions energy: -123.692
where: short stacking energy: -50.584
Base-Backbone interact. energy: -0.366
local terms energy: -72.592346
where:
bonds (distance) C4'-P energy: -14.549
bonds (distance) P-C4' energy: -19.181
flat angles C4'-P-C4' energy: -14.571
flat angles P-C4'-P energy: -14.814
tors. eta vs tors. theta energy: -9.478
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -170.914206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.914206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.123339 (E_RNA)
where:
Base-Base interactions energy: -124.329
where: short stacking energy: -47.036
Base-Backbone interact. energy: 1.346
local terms energy: -49.140691
where:
bonds (distance) C4'-P energy: -9.477
bonds (distance) P-C4' energy: -14.905
flat angles C4'-P-C4' energy: -13.641
flat angles P-C4'-P energy: -4.284
tors. eta vs tors. theta energy: -6.833
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -194.855137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.855137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.379332 (E_RNA)
where:
Base-Base interactions energy: -127.188
where: short stacking energy: -52.252
Base-Backbone interact. energy: -0.349
local terms energy: -68.712224
where:
bonds (distance) C4'-P energy: -14.578
bonds (distance) P-C4' energy: -19.021
flat angles C4'-P-C4' energy: -12.961
flat angles P-C4'-P energy: -11.636
tors. eta vs tors. theta energy: -10.516
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -175.840142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.840142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.653518 (E_RNA)
where:
Base-Base interactions energy: -110.777
where: short stacking energy: -37.225
Base-Backbone interact. energy: -0.532
local terms energy: -65.343748
where:
bonds (distance) C4'-P energy: -13.200
bonds (distance) P-C4' energy: -16.888
flat angles C4'-P-C4' energy: -14.504
flat angles P-C4'-P energy: -13.046
tors. eta vs tors. theta energy: -7.706
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -108.822002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.822002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.481811 (E_RNA)
where:
Base-Base interactions energy: -74.818
where: short stacking energy: -25.742
Base-Backbone interact. energy: -0.739
local terms energy: -47.924995
where:
bonds (distance) C4'-P energy: -13.265
bonds (distance) P-C4' energy: -9.474
flat angles C4'-P-C4' energy: -13.756
flat angles P-C4'-P energy: -6.624
tors. eta vs tors. theta energy: -4.805
Dist. restrs. and SS energy: 14.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -225.634256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.634256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.957139 (E_RNA)
where:
Base-Base interactions energy: -148.707
where: short stacking energy: -60.275
Base-Backbone interact. energy: -0.761
local terms energy: -78.340605
where:
bonds (distance) C4'-P energy: -18.996
bonds (distance) P-C4' energy: -16.285
flat angles C4'-P-C4' energy: -14.971
flat angles P-C4'-P energy: -11.489
tors. eta vs tors. theta energy: -16.599
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -223.695280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.695280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.263139 (E_RNA)
where:
Base-Base interactions energy: -139.565
where: short stacking energy: -58.794
Base-Backbone interact. energy: -1.144
local terms energy: -83.554284
where:
bonds (distance) C4'-P energy: -17.535
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -16.790
flat angles P-C4'-P energy: -14.073
tors. eta vs tors. theta energy: -15.873
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: 3, replica: 4
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -210.243435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.243435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.500008 (E_RNA)
where:
Base-Base interactions energy: -145.395
where: short stacking energy: -61.578
Base-Backbone interact. energy: -0.121
local terms energy: -64.984820
where:
bonds (distance) C4'-P energy: -11.242
bonds (distance) P-C4' energy: -14.867
flat angles C4'-P-C4' energy: -10.186
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -15.100
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: 4, replica: 6
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -196.800443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.800443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.398276 (E_RNA)
where:
Base-Base interactions energy: -132.059
where: short stacking energy: -51.888
Base-Backbone interact. energy: -0.802
local terms energy: -64.537445
where:
bonds (distance) C4'-P energy: -14.430
bonds (distance) P-C4' energy: -15.783
flat angles C4'-P-C4' energy: -9.884
flat angles P-C4'-P energy: -9.797
tors. eta vs tors. theta energy: -14.644
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: 5, replica: 3
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -181.483456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.483456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.166806 (E_RNA)
where:
Base-Base interactions energy: -121.976
where: short stacking energy: -40.553
Base-Backbone interact. energy: -1.140
local terms energy: -59.050839
where:
bonds (distance) C4'-P energy: -18.233
bonds (distance) P-C4' energy: -15.988
flat angles C4'-P-C4' energy: -5.606
flat angles P-C4'-P energy: -9.825
tors. eta vs tors. theta energy: -9.399
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -185.429823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.429823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.738284 (E_RNA)
where:
Base-Base interactions energy: -127.399
where: short stacking energy: -49.504
Base-Backbone interact. energy: -0.241
local terms energy: -59.457603
where:
bonds (distance) C4'-P energy: -18.587
bonds (distance) P-C4' energy: -14.408
flat angles C4'-P-C4' energy: -13.103
flat angles P-C4'-P energy: -5.682
tors. eta vs tors. theta energy: -7.677
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -172.301058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.301058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.614280 (E_RNA)
where:
Base-Base interactions energy: -115.544
where: short stacking energy: -37.316
Base-Backbone interact. energy: -0.761
local terms energy: -57.309512
where:
bonds (distance) C4'-P energy: -12.997
bonds (distance) P-C4' energy: -18.513
flat angles C4'-P-C4' energy: -11.732
flat angles P-C4'-P energy: -5.680
tors. eta vs tors. theta energy: -8.387
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -80.174898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.174898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.706447 (E_RNA)
where:
Base-Base interactions energy: -41.971
where: short stacking energy: -19.585
Base-Backbone interact. energy: -0.816
local terms energy: -47.920014
where:
bonds (distance) C4'-P energy: -17.427
bonds (distance) P-C4' energy: -16.684
flat angles C4'-P-C4' energy: -8.151
flat angles P-C4'-P energy: -4.172
tors. eta vs tors. theta energy: -1.486
Dist. restrs. and SS energy: 10.532 (S_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: 490
Temperature: 0.900000
Total energy: -228.608180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.608180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.770472 (E_RNA)
where:
Base-Base interactions energy: -152.802
where: short stacking energy: -63.458
Base-Backbone interact. energy: -0.598
local terms energy: -79.176135
where:
bonds (distance) C4'-P energy: -15.152
bonds (distance) P-C4' energy: -17.285
flat angles C4'-P-C4' energy: -17.449
flat angles P-C4'-P energy: -11.283
tors. eta vs tors. theta energy: -18.007
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.806 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -214.159389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.159389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.509371 (E_RNA)
where:
Base-Base interactions energy: -144.897
where: short stacking energy: -55.298
Base-Backbone interact. energy: -0.795
local terms energy: -68.817368
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -13.635
flat angles C4'-P-C4' energy: -13.510
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -12.838
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: 3, replica: 4
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -224.422481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.422481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.676391 (E_RNA)
where:
Base-Base interactions energy: -144.783
where: short stacking energy: -65.135
Base-Backbone interact. energy: -0.081
local terms energy: -80.587511
where:
bonds (distance) C4'-P energy: -18.660
bonds (distance) P-C4' energy: -14.810
flat angles C4'-P-C4' energy: -17.314
flat angles P-C4'-P energy: -10.844
tors. eta vs tors. theta energy: -18.960
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -194.252140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.252140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.259172 (E_RNA)
where:
Base-Base interactions energy: -130.740
where: short stacking energy: -46.521
Base-Backbone interact. energy: -0.614
local terms energy: -62.905013
where:
bonds (distance) C4'-P energy: -13.805
bonds (distance) P-C4' energy: -17.839
flat angles C4'-P-C4' energy: -12.508
flat angles P-C4'-P energy: -6.234
tors. eta vs tors. theta energy: -12.518
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -190.416234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.416234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.650526 (E_RNA)
where:
Base-Base interactions energy: -132.233
where: short stacking energy: -50.417
Base-Backbone interact. energy: -0.469
local terms energy: -57.947984
where:
bonds (distance) C4'-P energy: -10.583
bonds (distance) P-C4' energy: -10.112
flat angles C4'-P-C4' energy: -15.065
flat angles P-C4'-P energy: -9.278
tors. eta vs tors. theta energy: -12.910
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: 6, replica: 1
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -181.003769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.003769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.184864 (E_RNA)
where:
Base-Base interactions energy: -123.337
where: short stacking energy: -46.466
Base-Backbone interact. energy: -0.223
local terms energy: -59.068759
where:
bonds (distance) C4'-P energy: -14.671
bonds (distance) P-C4' energy: -15.658
flat angles C4'-P-C4' energy: -9.666
flat angles P-C4'-P energy: -8.158
tors. eta vs tors. theta energy: -10.915
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -157.717376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.717376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.355266 (E_RNA)
where:
Base-Base interactions energy: -115.293
where: short stacking energy: -40.877
Base-Backbone interact. energy: -0.738
local terms energy: -42.324594
where:
bonds (distance) C4'-P energy: -4.624
bonds (distance) P-C4' energy: -8.011
flat angles C4'-P-C4' energy: -15.740
flat angles P-C4'-P energy: -5.542
tors. eta vs tors. theta energy: -8.409
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: 8, replica: 5
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -90.916123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.916123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.164359 (E_RNA)
where:
Base-Base interactions energy: -53.020
where: short stacking energy: -19.456
Base-Backbone interact. energy: -0.793
local terms energy: -54.351547
where:
bonds (distance) C4'-P energy: -15.242
bonds (distance) P-C4' energy: -19.789
flat angles C4'-P-C4' energy: -13.681
flat angles P-C4'-P energy: -8.099
tors. eta vs tors. theta energy: 2.460
Dist. restrs. and SS energy: 17.248 (S_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: 491
Temperature: 0.900000
Total energy: -236.199426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.199426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.236730 (E_RNA)
where:
Base-Base interactions energy: -152.110
where: short stacking energy: -58.669
Base-Backbone interact. energy: -0.580
local terms energy: -84.926017
where:
bonds (distance) C4'-P energy: -16.196
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -19.318
flat angles P-C4'-P energy: -13.749
tors. eta vs tors. theta energy: -16.854
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -226.692914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.692914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.929927 (E_RNA)
where:
Base-Base interactions energy: -149.864
where: short stacking energy: -64.725
Base-Backbone interact. energy: 2.520
local terms energy: -79.585377
where:
bonds (distance) C4'-P energy: -17.676
bonds (distance) P-C4' energy: -13.658
flat angles C4'-P-C4' energy: -16.126
flat angles P-C4'-P energy: -14.681
tors. eta vs tors. theta energy: -17.445
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -206.732426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.141834 (E_RNA)
where:
Base-Base interactions energy: -141.188
where: short stacking energy: -51.279
Base-Backbone interact. energy: -0.575
local terms energy: -65.378733
where:
bonds (distance) C4'-P energy: -13.689
bonds (distance) P-C4' energy: -15.478
flat angles C4'-P-C4' energy: -17.701
flat angles P-C4'-P energy: -7.561
tors. eta vs tors. theta energy: -10.949
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: 491
Temperature: 1.092857
Total energy: -193.330300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.330300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.423456 (E_RNA)
where:
Base-Base interactions energy: -125.726
where: short stacking energy: -41.251
Base-Backbone interact. energy: -0.480
local terms energy: -67.217264
where:
bonds (distance) C4'-P energy: -12.662
bonds (distance) P-C4' energy: -14.169
flat angles C4'-P-C4' energy: -17.112
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -10.337
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: 5, replica: 6
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -206.404453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.404453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.662932 (E_RNA)
where:
Base-Base interactions energy: -136.432
where: short stacking energy: -49.534
Base-Backbone interact. energy: -0.623
local terms energy: -69.607780
where:
bonds (distance) C4'-P energy: -13.395
bonds (distance) P-C4' energy: -17.477
flat angles C4'-P-C4' energy: -12.821
flat angles P-C4'-P energy: -12.774
tors. eta vs tors. theta energy: -13.141
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -210.156188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.156188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.599818 (E_RNA)
where:
Base-Base interactions energy: -137.341
where: short stacking energy: -54.244
Base-Backbone interact. energy: -0.164
local terms energy: -74.191124
where:
bonds (distance) C4'-P energy: -14.008
bonds (distance) P-C4' energy: -16.011
flat angles C4'-P-C4' energy: -16.008
flat angles P-C4'-P energy: -14.835
tors. eta vs tors. theta energy: -13.329
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -151.088330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.088330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.619231 (E_RNA)
where:
Base-Base interactions energy: -98.998
where: short stacking energy: -36.515
Base-Backbone interact. energy: 0.135
local terms energy: -53.755839
where:
bonds (distance) C4'-P energy: -12.306
bonds (distance) P-C4' energy: -14.734
flat angles C4'-P-C4' energy: -13.001
flat angles P-C4'-P energy: -8.962
tors. eta vs tors. theta energy: -4.754
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -98.339283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.339283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.708130 (E_RNA)
where:
Base-Base interactions energy: -61.335
where: short stacking energy: -16.646
Base-Backbone interact. energy: -0.867
local terms energy: -46.505885
where:
bonds (distance) C4'-P energy: -9.972
bonds (distance) P-C4' energy: -17.232
flat angles C4'-P-C4' energy: -9.668
flat angles P-C4'-P energy: -6.618
tors. eta vs tors. theta energy: -3.016
Dist. restrs. and SS energy: 10.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -218.045522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.045522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.140507 (E_RNA)
where:
Base-Base interactions energy: -142.415
where: short stacking energy: -59.122
Base-Backbone interact. energy: -0.218
local terms energy: -75.565044
where:
bonds (distance) C4'-P energy: -17.177
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -17.892
flat angles P-C4'-P energy: -10.921
tors. eta vs tors. theta energy: -12.760
Dist. restrs. and SS energy: 0.095 (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: 2
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -230.336397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.336397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.924245 (E_RNA)
where:
Base-Base interactions energy: -145.612
where: short stacking energy: -62.922
Base-Backbone interact. energy: -0.556
local terms energy: -86.606154
where:
bonds (distance) C4'-P energy: -19.467
bonds (distance) P-C4' energy: -17.217
flat angles C4'-P-C4' energy: -18.612
flat angles P-C4'-P energy: -13.783
tors. eta vs tors. theta energy: -17.527
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -190.407492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.407492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.994459 (E_RNA)
where:
Base-Base interactions energy: -115.441
where: short stacking energy: -37.052
Base-Backbone interact. energy: -0.720
local terms energy: -74.832568
where:
bonds (distance) C4'-P energy: -13.785
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -15.349
flat angles P-C4'-P energy: -13.546
tors. eta vs tors. theta energy: -15.515
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -190.588016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.588016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.708412 (E_RNA)
where:
Base-Base interactions energy: -129.753
where: short stacking energy: -51.023
Base-Backbone interact. energy: -0.201
local terms energy: -61.754265
where:
bonds (distance) C4'-P energy: -16.298
bonds (distance) P-C4' energy: -15.336
flat angles C4'-P-C4' energy: -13.454
flat angles P-C4'-P energy: -8.053
tors. eta vs tors. theta energy: -8.613
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -207.369101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.369101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.603681 (E_RNA)
where:
Base-Base interactions energy: -138.319
where: short stacking energy: -57.854
Base-Backbone interact. energy: -0.512
local terms energy: -69.488624
where:
bonds (distance) C4'-P energy: -15.455
bonds (distance) P-C4' energy: -16.951
flat angles C4'-P-C4' energy: -18.041
flat angles P-C4'-P energy: -0.754
tors. eta vs tors. theta energy: -18.287
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -190.531601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.531601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.956332 (E_RNA)
where:
Base-Base interactions energy: -131.088
where: short stacking energy: -52.061
Base-Backbone interact. energy: -1.088
local terms energy: -58.857865
where:
bonds (distance) C4'-P energy: -11.918
bonds (distance) P-C4' energy: -12.971
flat angles C4'-P-C4' energy: -13.227
flat angles P-C4'-P energy: -13.041
tors. eta vs tors. theta energy: -7.700
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -151.853874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.853874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.621445 (E_RNA)
where:
Base-Base interactions energy: -102.240
where: short stacking energy: -30.225
Base-Backbone interact. energy: -1.832
local terms energy: -49.549214
where:
bonds (distance) C4'-P energy: -13.535
bonds (distance) P-C4' energy: -10.168
flat angles C4'-P-C4' energy: -9.345
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -3.611
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -100.609160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.609160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.202190 (E_RNA)
where:
Base-Base interactions energy: -66.103
where: short stacking energy: -26.121
Base-Backbone interact. energy: 0.961
local terms energy: -45.059966
where:
bonds (distance) C4'-P energy: -15.881
bonds (distance) P-C4' energy: -12.554
flat angles C4'-P-C4' energy: -4.518
flat angles P-C4'-P energy: -8.286
tors. eta vs tors. theta energy: -3.822
Dist. restrs. and SS energy: 9.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -223.690318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.690318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.078724 (E_RNA)
where:
Base-Base interactions energy: -146.819
where: short stacking energy: -67.851
Base-Backbone interact. energy: 0.923
local terms energy: -78.182818
where:
bonds (distance) C4'-P energy: -14.327
bonds (distance) P-C4' energy: -16.534
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -12.282
tors. eta vs tors. theta energy: -17.593
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: 2, replica: 2
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -219.045870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.045870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.694730 (E_RNA)
where:
Base-Base interactions energy: -138.511
where: short stacking energy: -61.201
Base-Backbone interact. energy: -0.346
local terms energy: -80.838071
where:
bonds (distance) C4'-P energy: -13.101
bonds (distance) P-C4' energy: -20.584
flat angles C4'-P-C4' energy: -17.629
flat angles P-C4'-P energy: -11.815
tors. eta vs tors. theta energy: -17.708
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: 3, replica: 3
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -188.805595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.805595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.097062 (E_RNA)
where:
Base-Base interactions energy: -129.598
where: short stacking energy: -43.243
Base-Backbone interact. energy: 0.486
local terms energy: -59.985061
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -13.524
flat angles C4'-P-C4' energy: -12.002
flat angles P-C4'-P energy: -7.206
tors. eta vs tors. theta energy: -11.541
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: 1
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -213.135672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.135672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.327527 (E_RNA)
where:
Base-Base interactions energy: -140.896
where: short stacking energy: -55.302
Base-Backbone interact. energy: -0.362
local terms energy: -72.069066
where:
bonds (distance) C4'-P energy: -12.834
bonds (distance) P-C4' energy: -18.851
flat angles C4'-P-C4' energy: -16.370
flat angles P-C4'-P energy: -10.671
tors. eta vs tors. theta energy: -13.343
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -202.139600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.139600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.547500 (E_RNA)
where:
Base-Base interactions energy: -135.458
where: short stacking energy: -51.821
Base-Backbone interact. energy: 0.284
local terms energy: -67.373780
where:
bonds (distance) C4'-P energy: -13.121
bonds (distance) P-C4' energy: -17.293
flat angles C4'-P-C4' energy: -14.521
flat angles P-C4'-P energy: -8.165
tors. eta vs tors. theta energy: -14.275
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -169.020142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.020142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.085655 (E_RNA)
where:
Base-Base interactions energy: -114.839
where: short stacking energy: -34.567
Base-Backbone interact. energy: -0.869
local terms energy: -55.473615
where:
bonds (distance) C4'-P energy: -14.240
bonds (distance) P-C4' energy: -13.335
flat angles C4'-P-C4' energy: -9.724
flat angles P-C4'-P energy: -9.226
tors. eta vs tors. theta energy: -8.949
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -169.813377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.813377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.402597 (E_RNA)
where:
Base-Base interactions energy: -114.393
where: short stacking energy: -37.066
Base-Backbone interact. energy: -0.837
local terms energy: -56.301684
where:
bonds (distance) C4'-P energy: -14.906
bonds (distance) P-C4' energy: -12.685
flat angles C4'-P-C4' energy: -11.416
flat angles P-C4'-P energy: -11.924
tors. eta vs tors. theta energy: -5.371
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -106.075101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.075101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.957488 (E_RNA)
where:
Base-Base interactions energy: -58.596
where: short stacking energy: -20.503
Base-Backbone interact. energy: 1.020
local terms energy: -55.382141
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -17.288
flat angles C4'-P-C4' energy: -15.697
flat angles P-C4'-P energy: -8.229
tors. eta vs tors. theta energy: 4.029
Dist. restrs. and SS energy: 6.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -226.763662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.763662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.298344 (E_RNA)
where:
Base-Base interactions energy: -146.684
where: short stacking energy: -61.822
Base-Backbone interact. energy: -0.404
local terms energy: -80.647504
where:
bonds (distance) C4'-P energy: -19.115
bonds (distance) P-C4' energy: -18.808
flat angles C4'-P-C4' energy: -15.792
flat angles P-C4'-P energy: -10.565
tors. eta vs tors. theta energy: -16.367
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -228.812606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.812606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.033382 (E_RNA)
where:
Base-Base interactions energy: -142.218
where: short stacking energy: -56.878
Base-Backbone interact. energy: -0.163
local terms energy: -86.652446
where:
bonds (distance) C4'-P energy: -18.739
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -17.260
flat angles P-C4'-P energy: -12.866
tors. eta vs tors. theta energy: -18.053
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: 1
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -220.700117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.700117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.873052 (E_RNA)
where:
Base-Base interactions energy: -145.053
where: short stacking energy: -57.029
Base-Backbone interact. energy: 1.325
local terms energy: -77.144733
where:
bonds (distance) C4'-P energy: -18.429
bonds (distance) P-C4' energy: -17.770
flat angles C4'-P-C4' energy: -17.397
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -13.381
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: 3
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -185.296748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.296748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.656874 (E_RNA)
where:
Base-Base interactions energy: -119.029
where: short stacking energy: -43.715
Base-Backbone interact. energy: -0.581
local terms energy: -66.053256
where:
bonds (distance) C4'-P energy: -12.430
bonds (distance) P-C4' energy: -14.342
flat angles C4'-P-C4' energy: -16.794
flat angles P-C4'-P energy: -12.283
tors. eta vs tors. theta energy: -10.203
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -190.533783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.533783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.846350 (E_RNA)
where:
Base-Base interactions energy: -130.147
where: short stacking energy: -44.839
Base-Backbone interact. energy: -0.340
local terms energy: -60.359659
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -17.076
flat angles C4'-P-C4' energy: -13.491
flat angles P-C4'-P energy: -6.019
tors. eta vs tors. theta energy: -7.833
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -161.142602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.142602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.751684 (E_RNA)
where:
Base-Base interactions energy: -105.967
where: short stacking energy: -40.406
Base-Backbone interact. energy: -0.608
local terms energy: -58.722490
where:
bonds (distance) C4'-P energy: -12.832
bonds (distance) P-C4' energy: -12.800
flat angles C4'-P-C4' energy: -15.166
flat angles P-C4'-P energy: -9.285
tors. eta vs tors. theta energy: -8.639
Dist. restrs. and SS energy: 3.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -161.462944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.462944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.178323 (E_RNA)
where:
Base-Base interactions energy: -105.652
where: short stacking energy: -32.509
Base-Backbone interact. energy: -0.728
local terms energy: -55.903773
where:
bonds (distance) C4'-P energy: -15.233
bonds (distance) P-C4' energy: -10.600
flat angles C4'-P-C4' energy: -17.627
flat angles P-C4'-P energy: -6.631
tors. eta vs tors. theta energy: -5.814
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -93.815576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.815576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.572316 (E_RNA)
where:
Base-Base interactions energy: -63.289
where: short stacking energy: -26.007
Base-Backbone interact. energy: 0.503
local terms energy: -43.785419
where:
bonds (distance) C4'-P energy: -9.374
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -10.891
flat angles P-C4'-P energy: -2.416
tors. eta vs tors. theta energy: -4.441
Dist. restrs. and SS energy: 12.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -223.601747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.601747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.626057 (E_RNA)
where:
Base-Base interactions energy: -151.739
where: short stacking energy: -65.579
Base-Backbone interact. energy: -0.824
local terms energy: -72.576165
where:
bonds (distance) C4'-P energy: -8.874
bonds (distance) P-C4' energy: -17.897
flat angles C4'-P-C4' energy: -16.463
flat angles P-C4'-P energy: -14.760
tors. eta vs tors. theta energy: -14.581
Dist. restrs. and SS energy: 0.024 (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: 4
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -221.846028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.846028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.434094 (E_RNA)
where:
Base-Base interactions energy: -140.164
where: short stacking energy: -62.734
Base-Backbone interact. energy: -0.176
local terms energy: -82.345742
where:
bonds (distance) C4'-P energy: -16.535
bonds (distance) P-C4' energy: -16.174
flat angles C4'-P-C4' energy: -17.380
flat angles P-C4'-P energy: -13.253
tors. eta vs tors. theta energy: -19.004
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -212.929052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.929052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.056241 (E_RNA)
where:
Base-Base interactions energy: -144.851
where: short stacking energy: -56.036
Base-Backbone interact. energy: -0.148
local terms energy: -68.070999
where:
bonds (distance) C4'-P energy: -14.264
bonds (distance) P-C4' energy: -15.427
flat angles C4'-P-C4' energy: -16.919
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -11.293
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -189.699045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.699045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.505828 (E_RNA)
where:
Base-Base interactions energy: -122.635
where: short stacking energy: -42.603
Base-Backbone interact. energy: -0.263
local terms energy: -67.607997
where:
bonds (distance) C4'-P energy: -13.980
bonds (distance) P-C4' energy: -20.634
flat angles C4'-P-C4' energy: -11.658
flat angles P-C4'-P energy: -10.536
tors. eta vs tors. theta energy: -10.801
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: 3
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -155.370832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.370832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.686029 (E_RNA)
where:
Base-Base interactions energy: -95.176
where: short stacking energy: -28.288
Base-Backbone interact. energy: -0.081
local terms energy: -63.428611
where:
bonds (distance) C4'-P energy: -15.809
bonds (distance) P-C4' energy: -18.124
flat angles C4'-P-C4' energy: -13.042
flat angles P-C4'-P energy: -10.877
tors. eta vs tors. theta energy: -5.576
Dist. restrs. and SS energy: 3.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -159.821342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.821342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.316149 (E_RNA)
where:
Base-Base interactions energy: -103.538
where: short stacking energy: -31.678
Base-Backbone interact. energy: -0.382
local terms energy: -59.395466
where:
bonds (distance) C4'-P energy: -16.311
bonds (distance) P-C4' energy: -14.061
flat angles C4'-P-C4' energy: -13.347
flat angles P-C4'-P energy: -10.096
tors. eta vs tors. theta energy: -5.581
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -168.779075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.779075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.970641 (E_RNA)
where:
Base-Base interactions energy: -113.865
where: short stacking energy: -39.442
Base-Backbone interact. energy: -0.612
local terms energy: -54.493416
where:
bonds (distance) C4'-P energy: -11.151
bonds (distance) P-C4' energy: -15.297
flat angles C4'-P-C4' energy: -15.487
flat angles P-C4'-P energy: -1.240
tors. eta vs tors. theta energy: -11.317
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: 8, replica: 5
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -90.641979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.641979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.618510 (E_RNA)
where:
Base-Base interactions energy: -44.264
where: short stacking energy: -8.792
Base-Backbone interact. energy: -0.359
local terms energy: -50.995568
where:
bonds (distance) C4'-P energy: -13.385
bonds (distance) P-C4' energy: -17.542
flat angles C4'-P-C4' energy: -11.336
flat angles P-C4'-P energy: -7.504
tors. eta vs tors. theta energy: -1.228
Dist. restrs. and SS energy: 4.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -230.832957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.832957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.974830 (E_RNA)
where:
Base-Base interactions energy: -151.200
where: short stacking energy: -58.453
Base-Backbone interact. energy: 1.116
local terms energy: -84.275761
where:
bonds (distance) C4'-P energy: -21.195
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -19.600
flat angles P-C4'-P energy: -9.995
tors. eta vs tors. theta energy: -13.504
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.385 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -219.046683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.046683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.108832 (E_RNA)
where:
Base-Base interactions energy: -146.640
where: short stacking energy: -60.370
Base-Backbone interact. energy: -0.016
local terms energy: -72.452719
where:
bonds (distance) C4'-P energy: -13.543
bonds (distance) P-C4' energy: -16.301
flat angles C4'-P-C4' energy: -18.587
flat angles P-C4'-P energy: -9.869
tors. eta vs tors. theta energy: -14.153
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: 1
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -209.134803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.134803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.339534 (E_RNA)
where:
Base-Base interactions energy: -140.951
where: short stacking energy: -54.251
Base-Backbone interact. energy: -0.342
local terms energy: -68.046986
where:
bonds (distance) C4'-P energy: -12.931
bonds (distance) P-C4' energy: -16.248
flat angles C4'-P-C4' energy: -16.917
flat angles P-C4'-P energy: -11.531
tors. eta vs tors. theta energy: -10.420
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -190.264824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.264824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.488467 (E_RNA)
where:
Base-Base interactions energy: -125.246
where: short stacking energy: -41.453
Base-Backbone interact. energy: 1.330
local terms energy: -66.572887
where:
bonds (distance) C4'-P energy: -12.931
bonds (distance) P-C4' energy: -18.020
flat angles C4'-P-C4' energy: -16.594
flat angles P-C4'-P energy: -8.315
tors. eta vs tors. theta energy: -10.713
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: 5, replica: 7
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -177.423234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.423234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.937257 (E_RNA)
where:
Base-Base interactions energy: -125.137
where: short stacking energy: -42.591
Base-Backbone interact. energy: -0.728
local terms energy: -53.072306
where:
bonds (distance) C4'-P energy: -15.034
bonds (distance) P-C4' energy: -7.521
flat angles C4'-P-C4' energy: -14.400
flat angles P-C4'-P energy: -7.901
tors. eta vs tors. theta energy: -8.216
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -176.061597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.061597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.894744 (E_RNA)
where:
Base-Base interactions energy: -124.157
where: short stacking energy: -50.143
Base-Backbone interact. energy: -0.231
local terms energy: -52.829176
where:
bonds (distance) C4'-P energy: -14.430
bonds (distance) P-C4' energy: -11.883
flat angles C4'-P-C4' energy: -8.664
flat angles P-C4'-P energy: -7.384
tors. eta vs tors. theta energy: -10.468
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -189.307230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.307230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.397880 (E_RNA)
where:
Base-Base interactions energy: -122.713
where: short stacking energy: -42.404
Base-Backbone interact. energy: -0.985
local terms energy: -66.894662
where:
bonds (distance) C4'-P energy: -14.004
bonds (distance) P-C4' energy: -13.805
flat angles C4'-P-C4' energy: -16.300
flat angles P-C4'-P energy: -11.289
tors. eta vs tors. theta energy: -11.497
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -115.249970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.249970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.418845 (E_RNA)
where:
Base-Base interactions energy: -64.966
where: short stacking energy: -27.020
Base-Backbone interact. energy: -0.480
local terms energy: -55.973274
where:
bonds (distance) C4'-P energy: -18.935
bonds (distance) P-C4' energy: -15.184
flat angles C4'-P-C4' energy: -14.896
flat angles P-C4'-P energy: -7.479
tors. eta vs tors. theta energy: 0.521
Dist. restrs. and SS energy: 6.169 (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: 2
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -221.246329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.246329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.707528 (E_RNA)
where:
Base-Base interactions energy: -147.194
where: short stacking energy: -63.910
Base-Backbone interact. energy: 0.350
local terms energy: -76.586313
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -16.183
flat angles P-C4'-P energy: -11.148
tors. eta vs tors. theta energy: -15.314
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -220.285423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.285423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.577999 (E_RNA)
where:
Base-Base interactions energy: -145.708
where: short stacking energy: -60.715
Base-Backbone interact. energy: 0.554
local terms energy: -75.424635
where:
bonds (distance) C4'-P energy: -16.144
bonds (distance) P-C4' energy: -16.057
flat angles C4'-P-C4' energy: -17.297
flat angles P-C4'-P energy: -10.636
tors. eta vs tors. theta energy: -15.290
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -216.086510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.086510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.222033 (E_RNA)
where:
Base-Base interactions energy: -144.901
where: short stacking energy: -61.170
Base-Backbone interact. energy: -0.145
local terms energy: -71.176123
where:
bonds (distance) C4'-P energy: -15.424
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -15.976
flat angles P-C4'-P energy: -7.392
tors. eta vs tors. theta energy: -13.278
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -177.229527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.229527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.375543 (E_RNA)
where:
Base-Base interactions energy: -113.657
where: short stacking energy: -40.720
Base-Backbone interact. energy: -0.480
local terms energy: -64.419569
where:
bonds (distance) C4'-P energy: -17.502
bonds (distance) P-C4' energy: -13.105
flat angles C4'-P-C4' energy: -11.245
flat angles P-C4'-P energy: -12.617
tors. eta vs tors. theta energy: -9.951
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -187.745701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.745701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.302553 (E_RNA)
where:
Base-Base interactions energy: -120.180
where: short stacking energy: -41.912
Base-Backbone interact. energy: -0.352
local terms energy: -67.770499
where:
bonds (distance) C4'-P energy: -14.351
bonds (distance) P-C4' energy: -17.692
flat angles C4'-P-C4' energy: -16.089
flat angles P-C4'-P energy: -7.434
tors. eta vs tors. theta energy: -12.204
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -187.916241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.916241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.092058 (E_RNA)
where:
Base-Base interactions energy: -123.263
where: short stacking energy: -50.463
Base-Backbone interact. energy: -0.882
local terms energy: -64.396900
where:
bonds (distance) C4'-P energy: -15.442
bonds (distance) P-C4' energy: -18.186
flat angles C4'-P-C4' energy: -8.324
flat angles P-C4'-P energy: -11.523
tors. eta vs tors. theta energy: -10.923
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -146.058861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.058861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.856186 (E_RNA)
where:
Base-Base interactions energy: -96.930
where: short stacking energy: -30.817
Base-Backbone interact. energy: -0.105
local terms energy: -58.489455
where:
bonds (distance) C4'-P energy: -15.449
bonds (distance) P-C4' energy: -16.861
flat angles C4'-P-C4' energy: -10.564
flat angles P-C4'-P energy: -11.907
tors. eta vs tors. theta energy: -3.709
Dist. restrs. and SS energy: 8.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -117.783221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.783221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.482978 (E_RNA)
where:
Base-Base interactions energy: -77.830
where: short stacking energy: -23.490
Base-Backbone interact. energy: 0.132
local terms energy: -46.784814
where:
bonds (distance) C4'-P energy: -11.445
bonds (distance) P-C4' energy: -14.258
flat angles C4'-P-C4' energy: -10.990
flat angles P-C4'-P energy: -9.861
tors. eta vs tors. theta energy: -0.231
Dist. restrs. and SS energy: 6.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -233.147986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.147986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.161090 (E_RNA)
where:
Base-Base interactions energy: -154.471
where: short stacking energy: -65.482
Base-Backbone interact. energy: -0.734
local terms energy: -78.584761
where:
bonds (distance) C4'-P energy: -13.783
bonds (distance) P-C4' energy: -17.894
flat angles C4'-P-C4' energy: -16.778
flat angles P-C4'-P energy: -12.400
tors. eta vs tors. theta energy: -17.730
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -213.262888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.262888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.502703 (E_RNA)
where:
Base-Base interactions energy: -141.934
where: short stacking energy: -53.976
Base-Backbone interact. energy: -0.147
local terms energy: -73.732944
where:
bonds (distance) C4'-P energy: -14.177
bonds (distance) P-C4' energy: -14.377
flat angles C4'-P-C4' energy: -19.103
flat angles P-C4'-P energy: -10.061
tors. eta vs tors. theta energy: -16.015
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -215.154085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.154085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.498987 (E_RNA)
where:
Base-Base interactions energy: -138.162
where: short stacking energy: -54.253
Base-Backbone interact. energy: -0.034
local terms energy: -77.303262
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -17.828
flat angles C4'-P-C4' energy: -15.877
flat angles P-C4'-P energy: -9.994
tors. eta vs tors. theta energy: -14.260
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: 7
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -189.930610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.930610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.118873 (E_RNA)
where:
Base-Base interactions energy: -132.648
where: short stacking energy: -48.925
Base-Backbone interact. energy: -0.281
local terms energy: -57.189880
where:
bonds (distance) C4'-P energy: -7.007
bonds (distance) P-C4' energy: -17.734
flat angles C4'-P-C4' energy: -13.544
flat angles P-C4'-P energy: -10.828
tors. eta vs tors. theta energy: -8.077
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: 6
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -181.981839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.981839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.684841 (E_RNA)
where:
Base-Base interactions energy: -128.388
where: short stacking energy: -50.452
Base-Backbone interact. energy: 0.385
local terms energy: -54.719400
where:
bonds (distance) C4'-P energy: -15.238
bonds (distance) P-C4' energy: -13.460
flat angles C4'-P-C4' energy: -9.301
flat angles P-C4'-P energy: -8.731
tors. eta vs tors. theta energy: -7.989
Dist. restrs. and SS energy: 0.703 (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: 8
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -201.544008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.544008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.705963 (E_RNA)
where:
Base-Base interactions energy: -139.472
where: short stacking energy: -58.239
Base-Backbone interact. energy: -0.438
local terms energy: -61.795581
where:
bonds (distance) C4'-P energy: -6.866
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -15.028
flat angles P-C4'-P energy: -8.583
tors. eta vs tors. theta energy: -13.090
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: 7, replica: 3
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -159.065772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.065772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.601608 (E_RNA)
where:
Base-Base interactions energy: -104.299
where: short stacking energy: -42.114
Base-Backbone interact. energy: 1.063
local terms energy: -61.365584
where:
bonds (distance) C4'-P energy: -16.985
bonds (distance) P-C4' energy: -11.764
flat angles C4'-P-C4' energy: -14.400
flat angles P-C4'-P energy: -7.977
tors. eta vs tors. theta energy: -10.241
Dist. restrs. and SS energy: 5.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -121.836449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.836449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.265179 (E_RNA)
where:
Base-Base interactions energy: -75.688
where: short stacking energy: -29.800
Base-Backbone interact. energy: -0.477
local terms energy: -53.100238
where:
bonds (distance) C4'-P energy: -14.164
bonds (distance) P-C4' energy: -16.725
flat angles C4'-P-C4' energy: -13.882
flat angles P-C4'-P energy: -4.858
tors. eta vs tors. theta energy: -3.471
Dist. restrs. and SS energy: 7.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -236.234768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.234768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.560607 (E_RNA)
where:
Base-Base interactions energy: -146.823
where: short stacking energy: -65.881
Base-Backbone interact. energy: -0.727
local terms energy: -89.946926
where:
bonds (distance) C4'-P energy: -20.081
bonds (distance) P-C4' energy: -20.441
flat angles C4'-P-C4' energy: -17.991
flat angles P-C4'-P energy: -12.466
tors. eta vs tors. theta energy: -18.967
Dist. restrs. and SS energy: 0.326 (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: 499
Temperature: 0.964286
Total energy: -216.009715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.009715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.168041 (E_RNA)
where:
Base-Base interactions energy: -146.824
where: short stacking energy: -63.283
Base-Backbone interact. energy: -0.103
local terms energy: -69.241262
where:
bonds (distance) C4'-P energy: -15.316
bonds (distance) P-C4' energy: -13.891
flat angles C4'-P-C4' energy: -15.781
flat angles P-C4'-P energy: -11.780
tors. eta vs tors. theta energy: -12.473
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -213.292525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.292525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.848269 (E_RNA)
where:
Base-Base interactions energy: -136.834
where: short stacking energy: -62.586
Base-Backbone interact. energy: -0.099
local terms energy: -76.915225
where:
bonds (distance) C4'-P energy: -15.444
bonds (distance) P-C4' energy: -17.188
flat angles C4'-P-C4' energy: -16.622
flat angles P-C4'-P energy: -8.218
tors. eta vs tors. theta energy: -19.443
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -189.197473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.197473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.552413 (E_RNA)
where:
Base-Base interactions energy: -130.559
where: short stacking energy: -54.515
Base-Backbone interact. energy: -0.849
local terms energy: -58.666718
where:
bonds (distance) C4'-P energy: -9.459
bonds (distance) P-C4' energy: -13.766
flat angles C4'-P-C4' energy: -12.456
flat angles P-C4'-P energy: -12.826
tors. eta vs tors. theta energy: -10.160
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -181.320340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.320340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.814484 (E_RNA)
where:
Base-Base interactions energy: -130.302
where: short stacking energy: -50.194
Base-Backbone interact. energy: -0.204
local terms energy: -51.307513
where:
bonds (distance) C4'-P energy: -13.100
bonds (distance) P-C4' energy: -10.896
flat angles C4'-P-C4' energy: -15.149
flat angles P-C4'-P energy: -3.919
tors. eta vs tors. theta energy: -8.242
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -159.215357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.215357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.977074 (E_RNA)
where:
Base-Base interactions energy: -102.444
where: short stacking energy: -39.115
Base-Backbone interact. energy: 1.630
local terms energy: -61.163166
where:
bonds (distance) C4'-P energy: -14.484
bonds (distance) P-C4' energy: -11.709
flat angles C4'-P-C4' energy: -13.165
flat angles P-C4'-P energy: -11.115
tors. eta vs tors. theta energy: -10.690
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -173.694205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.694205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.521184 (E_RNA)
where:
Base-Base interactions energy: -122.435
where: short stacking energy: -46.858
Base-Backbone interact. energy: -0.459
local terms energy: -52.626787
where:
bonds (distance) C4'-P energy: -10.820
bonds (distance) P-C4' energy: -6.253
flat angles C4'-P-C4' energy: -13.219
flat angles P-C4'-P energy: -12.930
tors. eta vs tors. theta energy: -9.405
Dist. restrs. and SS energy: 1.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -129.032094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.032094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.896435 (E_RNA)
where:
Base-Base interactions energy: -83.359
where: short stacking energy: -24.205
Base-Backbone interact. energy: -0.515
local terms energy: -58.022509
where:
bonds (distance) C4'-P energy: -14.604
bonds (distance) P-C4' energy: -15.712
flat angles C4'-P-C4' energy: -15.155
flat angles P-C4'-P energy: -8.936
tors. eta vs tors. theta energy: -3.616
Dist. restrs. and SS energy: 12.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -221.337897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.337897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.342701 (E_RNA)
where:
Base-Base interactions energy: -153.956
where: short stacking energy: -67.091
Base-Backbone interact. energy: -0.326
local terms energy: -67.305561
where:
bonds (distance) C4'-P energy: -7.407
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -18.482
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: -14.096
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -222.556496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.556496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.807112 (E_RNA)
where:
Base-Base interactions energy: -150.364
where: short stacking energy: -57.532
Base-Backbone interact. energy: -0.575
local terms energy: -72.015469
where:
bonds (distance) C4'-P energy: -12.364
bonds (distance) P-C4' energy: -17.208
flat angles C4'-P-C4' energy: -13.332
flat angles P-C4'-P energy: -13.193
tors. eta vs tors. theta energy: -15.918
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -207.522271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.522271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.975012 (E_RNA)
where:
Base-Base interactions energy: -137.079
where: short stacking energy: -55.324
Base-Backbone interact. energy: -0.167
local terms energy: -70.728590
where:
bonds (distance) C4'-P energy: -13.154
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -10.563
flat angles P-C4'-P energy: -10.543
tors. eta vs tors. theta energy: -17.651
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -193.836057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.836057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.885186 (E_RNA)
where:
Base-Base interactions energy: -130.605
where: short stacking energy: -51.082
Base-Backbone interact. energy: 0.079
local terms energy: -63.359286
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -16.998
flat angles C4'-P-C4' energy: -17.501
flat angles P-C4'-P energy: -6.784
tors. eta vs tors. theta energy: -14.161
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -186.245224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.245224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.764139 (E_RNA)
where:
Base-Base interactions energy: -120.228
where: short stacking energy: -45.948
Base-Backbone interact. energy: -0.695
local terms energy: -67.840966
where:
bonds (distance) C4'-P energy: -11.996
bonds (distance) P-C4' energy: -16.482
flat angles C4'-P-C4' energy: -17.318
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -8.793
Dist. restrs. and SS energy: 2.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -172.844853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.844853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.833246 (E_RNA)
where:
Base-Base interactions energy: -111.131
where: short stacking energy: -37.294
Base-Backbone interact. energy: -0.163
local terms energy: -62.692802
where:
bonds (distance) C4'-P energy: -15.598
bonds (distance) P-C4' energy: -12.421
flat angles C4'-P-C4' energy: -13.754
flat angles P-C4'-P energy: -11.414
tors. eta vs tors. theta energy: -9.506
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -127.835235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.835235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.164873 (E_RNA)
where:
Base-Base interactions energy: -85.885
where: short stacking energy: -31.686
Base-Backbone interact. energy: -0.161
local terms energy: -51.118556
where:
bonds (distance) C4'-P energy: -9.959
bonds (distance) P-C4' energy: -17.405
flat angles C4'-P-C4' energy: -11.799
flat angles P-C4'-P energy: -6.582
tors. eta vs tors. theta energy: -5.374
Dist. restrs. and SS energy: 9.330 (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: 8
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -166.466030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.466030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.146537 (E_RNA)
where:
Base-Base interactions energy: -111.339
where: short stacking energy: -46.156
Base-Backbone interact. energy: -0.268
local terms energy: -59.073269
where:
bonds (distance) C4'-P energy: -15.940
bonds (distance) P-C4' energy: -14.768
flat angles C4'-P-C4' energy: -12.722
flat angles P-C4'-P energy: -6.804
tors. eta vs tors. theta energy: -8.839
Dist. restrs. and SS energy: 3.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -220.665418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.665418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.670221 (E_RNA)
where:
Base-Base interactions energy: -152.266
where: short stacking energy: -66.617
Base-Backbone interact. energy: -0.334
local terms energy: -68.314407
where:
bonds (distance) C4'-P energy: -9.270
bonds (distance) P-C4' energy: -16.101
flat angles C4'-P-C4' energy: -18.640
flat angles P-C4'-P energy: -10.178
tors. eta vs tors. theta energy: -14.126
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -220.019157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.019157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.356457 (E_RNA)
where:
Base-Base interactions energy: -146.315
where: short stacking energy: -59.431
Base-Backbone interact. energy: -0.452
local terms energy: -74.359536
where:
bonds (distance) C4'-P energy: -13.458
bonds (distance) P-C4' energy: -14.055
flat angles C4'-P-C4' energy: -19.035
flat angles P-C4'-P energy: -10.417
tors. eta vs tors. theta energy: -17.394
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -198.546799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.546799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.943869 (E_RNA)
where:
Base-Base interactions energy: -127.009
where: short stacking energy: -48.233
Base-Backbone interact. energy: -0.067
local terms energy: -74.563265
where:
bonds (distance) C4'-P energy: -16.935
bonds (distance) P-C4' energy: -14.457
flat angles C4'-P-C4' energy: -16.102
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -12.850
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -191.393085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.393085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.140582 (E_RNA)
where:
Base-Base interactions energy: -133.795
where: short stacking energy: -46.518
Base-Backbone interact. energy: -1.172
local terms energy: -57.952474
where:
bonds (distance) C4'-P energy: -13.143
bonds (distance) P-C4' energy: -11.897
flat angles C4'-P-C4' energy: -19.410
flat angles P-C4'-P energy: -4.892
tors. eta vs tors. theta energy: -8.610
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -192.632225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.632225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.277590 (E_RNA)
where:
Base-Base interactions energy: -126.128
where: short stacking energy: -43.110
Base-Backbone interact. energy: -0.685
local terms energy: -69.498254
where:
bonds (distance) C4'-P energy: -16.996
bonds (distance) P-C4' energy: -17.577
flat angles C4'-P-C4' energy: -14.509
flat angles P-C4'-P energy: -10.893
tors. eta vs tors. theta energy: -9.522
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.034 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -168.837298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.837298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.290761 (E_RNA)
where:
Base-Base interactions energy: -115.606
where: short stacking energy: -39.181
Base-Backbone interact. energy: -0.713
local terms energy: -53.392596
where:
bonds (distance) C4'-P energy: -11.287
bonds (distance) P-C4' energy: -6.336
flat angles C4'-P-C4' energy: -12.294
flat angles P-C4'-P energy: -11.031
tors. eta vs tors. theta energy: -12.444
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -149.364695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.364695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.386710 (E_RNA)
where:
Base-Base interactions energy: -107.484
where: short stacking energy: -34.284
Base-Backbone interact. energy: -0.553
local terms energy: -47.350259
where:
bonds (distance) C4'-P energy: -14.973
bonds (distance) P-C4' energy: -10.056
flat angles C4'-P-C4' energy: -9.316
flat angles P-C4'-P energy: -11.316
tors. eta vs tors. theta energy: -1.690
Dist. restrs. and SS energy: 6.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -148.409577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.409577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.453759 (E_RNA)
where:
Base-Base interactions energy: -105.788
where: short stacking energy: -34.358
Base-Backbone interact. energy: -0.491
local terms energy: -43.175349
where:
bonds (distance) C4'-P energy: -10.716
bonds (distance) P-C4' energy: -17.468
flat angles C4'-P-C4' energy: -8.696
flat angles P-C4'-P energy: -2.077
tors. eta vs tors. theta energy: -4.218
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)
replica 2 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1734232
moves confirmed later: 1913914
all moves confirmed: 3648146
percent of confirmed moves: 4.560182
current total energy: -208.335053
recalc. total energy: -208.335053
replica 1 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 1680737
moves confirmed later: 1858220
all moves confirmed: 3538957
percent of confirmed moves: 4.423696
current total energy: -185.269506
recalc. total energy: -185.269506
replica 4 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 1764548
moves confirmed later: 1949370
all moves confirmed: 3713918
percent of confirmed moves: 4.642398
current total energy: -179.618262
recalc. total energy: -179.618262
replica 6 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 1666210
moves confirmed later: 1857697
all moves confirmed: 3523907
percent of confirmed moves: 4.404884
current total energy: -170.951166
recalc. total energy: -170.951166
replica 7 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 1723779
moves confirmed later: 1932306
all moves confirmed: 3656085
percent of confirmed moves: 4.570106
current total energy: -166.014697
recalc. total energy: -166.014697
replica 3 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 1761297
moves confirmed later: 1970014
all moves confirmed: 3731311
percent of confirmed moves: 4.664139
current total energy: -142.054579
recalc. total energy: -142.054579
replica 8 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 1704675
moves confirmed later: 1908213
all moves confirmed: 3612888
percent of confirmed moves: 4.516110
current total energy: -104.558207
recalc. total energy: -104.558207
replica 5 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 1696195
moves confirmed later: 1897979
all moves confirmed: 3594174
percent of confirmed moves: 4.492718
current total energy: -112.291597
recalc. total energy: -112.291597
out arg RESULTS//1/Two-chained_RNA-874ae6d1_01
Time of doing 800000 iterations: 425.872 seconds